#------------------------------------------------------------------------------
#$Date: 2018-09-12 16:35:09 +0300 (Wed, 12 Sep 2018) $
#$Revision: 210893 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/80/7118020.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_7118020
loop_
_publ_author_name
'Zhao, Xiaohu'
'Liu, Xiaohua'
'Xiong, Qian'
'Mei, Hongjiang'
'Ma, Baiwei'
'Lin, Lili'
'Feng, Xiaoming'
_publ_section_title
;
 The asymmetric synthesis of polycyclic 3-spirooxindole alkaloids via the
 cascade reaction of 2-isocyanoethylindoles
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   89
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              16076
_journal_page_last               16079
_journal_paper_doi               10.1039/c5cc06353a
_journal_volume                  51
_journal_year                    2015
_chemical_absolute_configuration ad
_chemical_formula_moiety         '3(C29 H32 Cl N3 O3), C29 H26 Cl N3 O3'
_chemical_formula_sum            'C116 H128 Cl4 N12 O12'
_chemical_formula_weight         2024.10
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_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
_audit_creation_date             2015-05-29
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2015-07-27 deposited with the CCDC.
2015-09-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.701(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.2218(2)
_cell_length_b                   27.5508(6)
_cell_length_c                   24.8963(5)
_cell_measurement_temperature    120
_cell_volume                     6318.3(2)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at zero, EosS2'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            76898
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.487
_exptl_absorpt_coefficient_mu    0.150
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62602
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.064
_exptl_crystal_description       block
_exptl_crystal_F_000             2144
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.540
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.059
_refine_ls_abs_structure_details
;
 Flack x determined using 8479 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.023(17)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1348
_refine_ls_number_reflns         25799
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0565
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1048P)²+0.7091P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1615
_refine_ls_wR_factor_ref         0.1706
_reflns_Friedel_coverage         0.956
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                21248
_reflns_number_total             25799
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5cc06353a2.cif
_cod_data_source_block           1-sr
_cod_database_code               7118020
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(C86')=1-FVAR(1)
 Sof(C86)=FVAR(1)
 Sof(C87')=1-FVAR(2)
 Sof(C87)=FVAR(2)
 Fixed Sof: Cl4(0.5) Cl4'(0.5)
3.a Ternary CH refined with riding coordinates:
 C8(H8), C10(H10L), C37(H37), C39(H39), C66(H66), C68(H68), C95(H95), C97(H97)
3.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C13(H13A,H13B), C41(H41A,H41B), C42(H42A,H42B), C70(H70A,
 H70B), C71(H71A,H71B), C99(H99A,H99B), C100(H10A,H10B)
3.c Aromatic/amide H refined with riding coordinates:
 N1(H1), N4(H4), N7(H7), N10(H10), C2(H2), C3(H3), C5(H5), C20(H20), C21(H21),
 C22(H22), C23(H23), C31(H31), C32(H32), C34(H34), C49(H49), C50(H50), C51(H51),
  C52(H52), C60(H60), C61(H61), C63(H63), C78(H78), C79(H79), C80(H80),
 C81(H81), C89(H89), C90(H90), C92(H92), C107(H107), C108(H108), C109(H109),
 C110(H110)
3.d Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C27(H27A,H27B,
 H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C44(H44A,H44B,H44C), C45(H45A,
 H45B,H45C), C46(H46A,H46B,H46C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C),
 C58(H58A,H58B,H58C), C73(H73A,H73B,H73C), C74(H74A,H74B,H74C), C75(H75A,H75B,
 H75C), C85(H85A,H85B,H85C), C102(H10C,H10D,H10E), C103(H10F,H10G,H10H),
 C104(H10I,H10J,H10K), C114(H11A,H11B,H11C), C115(H11D,H11E,H11F), C116(H11G,
 H11H,H11I)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.0461(2) 0.47129(5) -0.02862(8) 0.1004(7) Uani 1 1 d . . . . .
Cl2 Cl 0.3847(2) 1.01047(5) 0.39267(7) 0.0862(5) Uani 1 1 d . . . . .
Cl3 Cl 0.8048(5) 0.46421(6) 0.08045(7) 0.1905(18) Uani 1 1 d . . . . .
Cl4 Cl 0.4477(6) 1.01166(9) 0.67217(13) 0.0852(11) Uani 0.5 1 d . . P . .
Cl4' Cl 0.3233(6) 1.00109(13) 0.6917(2) 0.1146(17) Uani 0.5 1 d . . P . .
O1 O 0.4552(3) 0.68668(10) -0.04277(10) 0.0377(6) Uani 1 1 d . . . . .
O2 O 0.5632(3) 0.83089(11) -0.05697(11) 0.0469(8) Uani 1 1 d . . . . .
O3 O 0.6071(3) 0.76537(11) -0.00481(12) 0.0460(7) Uani 1 1 d . . . . .
O4 O 0.2513(3) 0.79051(9) 0.50595(9) 0.0278(5) Uani 1 1 d . . . . .
O5 O 0.3106(3) 0.71279(10) 0.57354(10) 0.0334(6) Uani 1 1 d . . . . .
O6 O 0.1766(3) 0.64876(10) 0.54459(10) 0.0346(6) Uani 1 1 d . . . . .
O7 O 0.4139(3) 0.68727(9) 0.08941(10) 0.0321(6) Uani 1 1 d . . . . .
O8 O 0.3172(3) 0.83147(12) 0.10593(11) 0.0494(8) Uani 1 1 d . . . . .
O9 O 0.2747(4) 0.76824(11) 0.05085(16) 0.0631(10) Uani 1 1 d . . . . .
O10 O 0.6240(3) 0.79116(8) 0.54195(9) 0.0262(5) Uani 1 1 d . . . . .
O11 O 0.6983(3) 0.64826(9) 0.50812(9) 0.0306(5) Uani 1 1 d . . . . .
O12 O 0.5601(3) 0.71092(10) 0.47748(9) 0.0301(6) Uani 1 1 d . . . . .
N1 N 0.1761(4) 0.67621(11) 0.00525(11) 0.0326(7) Uani 1 1 d . . . . .
H1 H 0.2187 0.6919 0.0324 0.039 Uiso 1 1 calc R . . . .
N2 N -0.0392(3) 0.65058(13) -0.16312(11) 0.0319(7) Uani 1 1 d . . . . .
N3 N 0.4158(3) 0.76721(12) -0.06707(12) 0.0334(7) Uani 1 1 d . . . . .
N4 N 0.4812(3) 0.80325(11) 0.43151(12) 0.0269(6) Uani 1 1 d . . . . .
H4 H 0.5398 0.7876 0.4544 0.032 Uiso 1 1 calc R . . . .
N5 N 0.1321(4) 0.82461(12) 0.29392(12) 0.0362(7) Uani 1 1 d . . . . .
N6 N 0.2192(3) 0.70859(11) 0.48647(10) 0.0247(6) Uani 1 1 d . . . . .
N7 N 0.6924(4) 0.66992(11) 0.04444(11) 0.0318(7) Uani 1 1 d . . . . .
H7 H 0.6509 0.6858 0.0172 0.038 Uiso 1 1 calc R . . . .
N8 N 0.8920(4) 0.64429(15) 0.21524(12) 0.0418(9) Uani 1 1 d . . . . .
N9 N 0.4636(3) 0.76721(11) 0.11340(11) 0.0284(6) Uani 1 1 d . . . . .
N10 N 0.3941(3) 0.80515(11) 0.61513(12) 0.0313(7) Uani 1 1 d . . . . .
H10 H 0.3472 0.7902 0.5883 0.038 Uiso 1 1 calc R . . . .
N11 N 0.7320(3) 0.82716(12) 0.75534(11) 0.0326(7) Uani 1 1 d . . . . .
N12 N 0.6561(3) 0.70988(10) 0.56412(10) 0.0220(6) Uani 1 1 d . . . . .
C1 C 0.1590(4) 0.62691(13) 0.00297(13) 0.0259(7) Uani 1 1 d . . . . .
C2 C 0.2248(4) 0.59124(14) 0.03494(14) 0.0317(8) Uani 1 1 d . . . . .
H2 H 0.2952 0.5994 0.0625 0.038 Uiso 1 1 calc R . . . .
C3 C 0.1853(5) 0.54345(16) 0.02560(18) 0.0417(9) Uani 1 1 d . . . . .
H3 H 0.2267 0.5184 0.0476 0.050 Uiso 1 1 calc R . . . .
C4 C 0.0861(5) 0.53217(15) -0.0155(2) 0.0476(11) Uani 1 1 d . . . . .
C5 C 0.0183(4) 0.56713(15) -0.04790(16) 0.0360(8) Uani 1 1 d . . . . .
H5 H -0.0513 0.5586 -0.0757 0.043 Uiso 1 1 calc R . . . .
C6 C 0.0565(4) 0.61475(13) -0.03807(13) 0.0251(7) Uani 1 1 d . . . . .
C7 C 0.0118(4) 0.65992(13) -0.06912(13) 0.0256(7) Uani 1 1 d . . . . .
C8 C 0.1150(4) 0.69889(13) -0.04283(13) 0.0279(7) Uani 1 1 d . . . . .
H8 H 0.0592 0.7286 -0.0336 0.034 Uiso 1 1 calc R . . . .
C9 C 0.2284(4) 0.71099(14) -0.08894(13) 0.0268(7) Uani 1 1 d . . . . .
C10 C 0.2187(4) 0.66559(13) -0.12725(13) 0.0255(7) Uani 1 1 d . . . . .
H10L H 0.2659 0.6386 -0.1061 0.031 Uiso 1 1 calc R . . . .
C11 C 0.0591(4) 0.65579(13) -0.12638(13) 0.0247(7) Uani 1 1 d . . . . .
C12 C -0.1508(4) 0.66890(15) -0.07881(13) 0.0299(8) Uani 1 1 d . . . . .
H12A H -0.1744 0.7038 -0.0756 0.036 Uiso 1 1 calc R . . . .
H12B H -0.2079 0.6502 -0.0532 0.036 Uiso 1 1 calc R . . . .
C13 C -0.1798(4) 0.65079(18) -0.13702(15) 0.0381(9) Uani 1 1 d . . . . .
H13A H -0.2215 0.6177 -0.1369 0.046 Uiso 1 1 calc R . . . .
H13B H -0.2492 0.6726 -0.1566 0.046 Uiso 1 1 calc R . . . .
C14 C 0.2910(4) 0.66491(16) -0.18233(14) 0.0340(9) Uani 1 1 d . . . . .
C15 C 0.2748(5) 0.61339(17) -0.20399(16) 0.0471(11) Uani 1 1 d . . . . .
H15A H 0.3161 0.5904 -0.1774 0.071 Uiso 1 1 calc GR . . . .
H15B H 0.3263 0.6105 -0.2374 0.071 Uiso 1 1 calc GR . . . .
H15C H 0.1717 0.6061 -0.2112 0.071 Uiso 1 1 calc GR . . . .
C16 C 0.4516(4) 0.6764(2) -0.17384(17) 0.0504(12) Uani 1 1 d . . . . .
H16A H 0.4634 0.7096 -0.1605 0.076 Uiso 1 1 calc GR . . . .
H16B H 0.4992 0.6731 -0.2080 0.076 Uiso 1 1 calc GR . . . .
H16C H 0.4959 0.6537 -0.1475 0.076 Uiso 1 1 calc GR . . . .
C17 C 0.2236(4) 0.70003(16) -0.22423(14) 0.0347(8) Uani 1 1 d . . . . .
H17A H 0.1187 0.6944 -0.2281 0.052 Uiso 1 1 calc GR . . . .
H17B H 0.2672 0.6947 -0.2589 0.052 Uiso 1 1 calc GR . . . .
H17C H 0.2418 0.7335 -0.2125 0.052 Uiso 1 1 calc GR . . . .
C18 C 0.3802(4) 0.71782(14) -0.06278(14) 0.0313(8) Uani 1 1 d . . . . .
C19 C 0.1952(4) 0.75984(14) -0.11311(13) 0.0284(7) Uani 1 1 d . . . . .
C20 C 0.0729(4) 0.77517(14) -0.14268(13) 0.0296(8) Uani 1 1 d . . . . .
H20 H -0.0043 0.7532 -0.1510 0.035 Uiso 1 1 calc R . . . .
C21 C 0.0644(4) 0.82285(15) -0.16000(14) 0.0338(8) Uani 1 1 d . . . . .
H21 H -0.0180 0.8337 -0.1810 0.041 Uiso 1 1 calc R . . . .
C22 C 0.1770(5) 0.85467(15) -0.14646(14) 0.0357(8) Uani 1 1 d . . . . .
H22 H 0.1709 0.8873 -0.1588 0.043 Uiso 1 1 calc R . . . .
C23 C 0.2981(5) 0.84014(14) -0.11546(14) 0.0348(8) Uani 1 1 d . . . . .
H23 H 0.3735 0.8624 -0.1057 0.042 Uiso 1 1 calc R . . . .
C24 C 0.3055(4) 0.79211(14) -0.09921(13) 0.0304(8) Uani 1 1 d . . . . .
C25 C 0.5389(4) 0.78649(15) -0.03915(15) 0.0333(8) Uani 1 1 d . . . . .
C26 C 0.6872(5) 0.85992(16) -0.03360(16) 0.0443(10) Uani 1 1 d . . . . .
C27 C 0.6731(10) 0.9063(3) -0.0647(3) 0.114(4) Uani 1 1 d . . . . .
H27A H 0.7571 0.9270 -0.0558 0.171 Uiso 1 1 calc GR . . . .
H27B H 0.5840 0.9230 -0.0553 0.171 Uiso 1 1 calc GR . . . .
H27C H 0.6689 0.8991 -0.1033 0.171 Uiso 1 1 calc GR . . . .
C28 C 0.8243(6) 0.8362(3) -0.0452(3) 0.089(2) Uani 1 1 d . . . . .
H28A H 0.8550 0.8152 -0.0150 0.133 Uiso 1 1 calc GR . . . .
H28B H 0.8987 0.8609 -0.0505 0.133 Uiso 1 1 calc GR . . . .
H28C H 0.8109 0.8166 -0.0780 0.133 Uiso 1 1 calc GR . . . .
C29 C 0.6676(5) 0.86798(17) 0.02544(18) 0.0475(11) Uani 1 1 d . . . . .
H29A H 0.5704 0.8811 0.0305 0.071 Uiso 1 1 calc GR . . . .
H29B H 0.7408 0.8910 0.0396 0.071 Uiso 1 1 calc GR . . . .
H29C H 0.6788 0.8371 0.0446 0.071 Uiso 1 1 calc GR . . . .
C30 C 0.4696(4) 0.85313(13) 0.42822(14) 0.0296(8) Uani 1 1 d . . . . .
C31 C 0.5220(4) 0.88799(15) 0.46387(16) 0.0379(9) Uani 1 1 d . . . . .
H31 H 0.5752 0.8789 0.4959 0.046 Uiso 1 1 calc R . . . .
C32 C 0.4960(6) 0.93625(16) 0.45227(19) 0.0492(11) Uani 1 1 d . . . . .
H32 H 0.5325 0.9607 0.4762 0.059 Uiso 1 1 calc R . . . .
C33 C 0.4183(6) 0.94894(16) 0.4066(2) 0.0521(12) Uani 1 1 d . . . . .
C34 C 0.3662(5) 0.91448(15) 0.36895(17) 0.0428(10) Uani 1 1 d . . . . .
H34 H 0.3145 0.9239 0.3367 0.051 Uiso 1 1 calc R . . . .
C35 C 0.3934(4) 0.86638(13) 0.38079(14) 0.0295(8) Uani 1 1 d . . . . .
C36 C 0.3456(4) 0.82056(13) 0.35018(13) 0.0282(7) Uani 1 1 d . . . . .
C37 C 0.3841(4) 0.78034(13) 0.39225(13) 0.0256(7) Uani 1 1 d . . . . .
H37 H 0.4335 0.7526 0.3749 0.031 Uiso 1 1 calc R . . . .
C38 C 0.2259(4) 0.76324(13) 0.41326(13) 0.0252(7) Uani 1 1 d . . . . .
C39 C 0.1174(4) 0.80448(13) 0.39339(13) 0.0254(7) Uani 1 1 d . . . . .
H39 H 0.1393 0.8323 0.4182 0.030 Uiso 1 1 calc R . . . .
C40 C 0.1841(4) 0.81855(13) 0.34174(14) 0.0287(7) Uani 1 1 d . . . . .
C41 C 0.3936(5) 0.81687(17) 0.29238(15) 0.0405(9) Uani 1 1 d . . . . .
H41A H 0.4215 0.7832 0.2835 0.049 Uiso 1 1 calc R . . . .
H41B H 0.4762 0.8388 0.2863 0.049 Uiso 1 1 calc R . . . .
C42 C 0.2565(5) 0.83277(17) 0.25957(15) 0.0452(10) Uani 1 1 d . . . . .
H42A H 0.2631 0.8675 0.2498 0.054 Uiso 1 1 calc R . . . .
H42B H 0.2449 0.8134 0.2261 0.054 Uiso 1 1 calc R . . . .
C43 C -0.0491(4) 0.79805(16) 0.39427(15) 0.0365(9) Uani 1 1 d . . . . .
C44 C -0.1156(5) 0.84736(19) 0.3822(2) 0.0537(12) Uani 1 1 d . . . . .
H44A H -0.0754 0.8712 0.4080 0.081 Uiso 1 1 calc GR . . . .
H44B H -0.2211 0.8455 0.3850 0.081 Uiso 1 1 calc GR . . . .
H44C H -0.0934 0.8572 0.3456 0.081 Uiso 1 1 calc GR . . . .
C45 C -0.0895(4) 0.7816(2) 0.45046(16) 0.0481(12) Uani 1 1 d . . . . .
H45A H -0.0446 0.7501 0.4586 0.072 Uiso 1 1 calc GR . . . .
H45B H -0.1952 0.7787 0.4515 0.072 Uiso 1 1 calc GR . . . .
H45C H -0.0544 0.8055 0.4771 0.072 Uiso 1 1 calc GR . . . .
C46 C -0.1148(5) 0.76217(18) 0.35296(16) 0.0432(10) Uani 1 1 d . . . . .
H46A H -0.0853 0.7711 0.3170 0.065 Uiso 1 1 calc GR . . . .
H46B H -0.2209 0.7631 0.3538 0.065 Uiso 1 1 calc GR . . . .
H46C H -0.0802 0.7293 0.3617 0.065 Uiso 1 1 calc GR . . . .
C47 C 0.2348(3) 0.75810(12) 0.47400(13) 0.0233(7) Uani 1 1 d . . . . .
C48 C 0.1917(4) 0.71238(13) 0.39453(13) 0.0263(7) Uani 1 1 d . . . . .
C49 C 0.1709(5) 0.69409(14) 0.34312(14) 0.0349(8) Uani 1 1 d . . . . .
H49 H 0.1741 0.7150 0.3128 0.042 Uiso 1 1 calc R . . . .
C50 C 0.1453(5) 0.64478(15) 0.33625(15) 0.0400(9) Uani 1 1 d . . . . .
H50 H 0.1313 0.6318 0.3010 0.048 Uiso 1 1 calc R . . . .
C51 C 0.1401(4) 0.61458(14) 0.38033(15) 0.0347(8) Uani 1 1 d . . . . .
H51 H 0.1217 0.5810 0.3750 0.042 Uiso 1 1 calc R . . . .
C52 C 0.1614(4) 0.63234(13) 0.43252(14) 0.0295(8) Uani 1 1 d . . . . .
H52 H 0.1574 0.6114 0.4627 0.035 Uiso 1 1 calc R . . . .
C53 C 0.1883(4) 0.68095(13) 0.43891(12) 0.0241(7) Uani 1 1 d . . . . .
C54 C 0.2414(4) 0.69103(13) 0.53940(13) 0.0257(7) Uani 1 1 d . . . . .
C55 C 0.1849(4) 0.62275(16) 0.59705(15) 0.0385(9) Uani 1 1 d . . . . .
C56 C 0.0946(7) 0.57752(19) 0.5848(2) 0.0621(14) Uani 1 1 d . . . . .
H56A H -0.0037 0.5871 0.5723 0.093 Uiso 1 1 calc GR . . . .
H56B H 0.0898 0.5578 0.6174 0.093 Uiso 1 1 calc GR . . . .
H56C H 0.1395 0.5586 0.5567 0.093 Uiso 1 1 calc GR . . . .
C57 C 0.3413(5) 0.61226(19) 0.6130(2) 0.0557(13) Uani 1 1 d . . . . .
H57A H 0.3887 0.5975 0.5826 0.083 Uiso 1 1 calc GR . . . .
H57B H 0.3461 0.5899 0.6436 0.083 Uiso 1 1 calc GR . . . .
H57C H 0.3908 0.6426 0.6231 0.083 Uiso 1 1 calc GR . . . .
C58 C 0.1116(5) 0.65372(18) 0.63852(16) 0.0448(10) Uani 1 1 d . . . . .
H58A H 0.1713 0.6824 0.6469 0.067 Uiso 1 1 calc GR . . . .
H58B H 0.1006 0.6347 0.6714 0.067 Uiso 1 1 calc GR . . . .
H58C H 0.0158 0.6639 0.6241 0.067 Uiso 1 1 calc GR . . . .
C59 C 0.7060(5) 0.62056(14) 0.04699(14) 0.0357(9) Uani 1 1 d . . . . .
C60 C 0.6416(6) 0.58612(17) 0.01365(16) 0.0542(13) Uani 1 1 d . . . . .
H60 H 0.5764 0.5951 -0.0154 0.065 Uiso 1 1 calc R . . . .
C61 C 0.6762(10) 0.5369(2) 0.0243(2) 0.093(3) Uani 1 1 d . . . . .
H61 H 0.6365 0.5122 0.0014 0.112 Uiso 1 1 calc R . . . .
C62 C 0.7654(11) 0.52507(19) 0.0668(2) 0.103(3) Uani 1 1 d . . . . .
C63 C 0.8333(8) 0.55924(19) 0.10033(18) 0.075(2) Uani 1 1 d . . . . .
H63 H 0.8979 0.5500 0.1294 0.090 Uiso 1 1 calc R . . . .
C64 C 0.8020(5) 0.60773(16) 0.08934(15) 0.0423(10) Uani 1 1 d . . . . .
C65 C 0.8494(4) 0.65274(16) 0.12087(14) 0.0346(9) Uani 1 1 d . . . . .
C66 C 0.7552(4) 0.69247(13) 0.09250(12) 0.0271(7) Uani 1 1 d . . . . .
H66 H 0.8167 0.7208 0.0829 0.033 Uiso 1 1 calc R . . . .
C67 C 0.6412(4) 0.70817(13) 0.13717(12) 0.0241(7) Uani 1 1 d . . . . .
C68 C 0.6392(4) 0.66349(13) 0.17688(13) 0.0245(7) Uani 1 1 d . . . . .
H68 H 0.5884 0.6370 0.1560 0.029 Uiso 1 1 calc R . . . .
C69 C 0.7970(4) 0.65070(13) 0.17727(13) 0.0289(7) Uani 1 1 d . . . . .
C70 C 1.0128(5) 0.6594(2) 0.13212(16) 0.0532(13) Uani 1 1 d . . . . .
H70A H 1.0412 0.6938 0.1287 0.064 Uiso 1 1 calc R . . . .
H70B H 1.0691 0.6395 0.1073 0.064 Uiso 1 1 calc R . . . .
C71 C 1.0358(5) 0.6414(3) 0.19109(18) 0.0635(16) Uani 1 1 d . . . . .
H71A H 1.0721 0.6076 0.1919 0.076 Uiso 1 1 calc R . . . .
H71B H 1.1071 0.6623 0.2111 0.076 Uiso 1 1 calc R . . . .
C72 C 0.5630(4) 0.66619(13) 0.23053(13) 0.0283(7) Uani 1 1 d . . . . .
C73 C 0.4061(4) 0.68270(18) 0.21994(15) 0.0401(10) Uani 1 1 d . . . . .
H73A H 0.4048 0.7168 0.2086 0.060 Uiso 1 1 calc GR . . . .
H73B H 0.3530 0.6793 0.2529 0.060 Uiso 1 1 calc GR . . . .
H73C H 0.3598 0.6626 0.1915 0.060 Uiso 1 1 calc GR . . . .
C74 C 0.5646(6) 0.61442(15) 0.25329(17) 0.0465(11) Uani 1 1 d . . . . .
H74A H 0.5195 0.5922 0.2267 0.070 Uiso 1 1 calc GR . . . .
H74B H 0.5103 0.6136 0.2862 0.070 Uiso 1 1 calc GR . . . .
H74C H 0.6651 0.6044 0.2616 0.070 Uiso 1 1 calc GR . . . .
C75 C 0.6350(4) 0.69946(14) 0.27284(14) 0.0324(8) Uani 1 1 d . . . . .
H75A H 0.7353 0.6889 0.2806 0.049 Uiso 1 1 calc GR . . . .
H75B H 0.5812 0.6980 0.3058 0.049 Uiso 1 1 calc GR . . . .
H75C H 0.6347 0.7329 0.2593 0.049 Uiso 1 1 calc GR . . . .
C76 C 0.4929(4) 0.71718(13) 0.10978(13) 0.0272(7) Uani 1 1 d . . . . .
C77 C 0.6815(4) 0.75679(13) 0.16047(12) 0.0236(7) Uani 1 1 d . . . . .
C78 C 0.8038(4) 0.77107(14) 0.19048(14) 0.0291(7) Uani 1 1 d . . . . .
H78 H 0.8776 0.7482 0.2000 0.035 Uiso 1 1 calc R . . . .
C79 C 0.8183(4) 0.81929(15) 0.20663(15) 0.0370(9) Uani 1 1 d . . . . .
H79 H 0.9017 0.8295 0.2275 0.044 Uiso 1 1 calc R . . . .
C80 C 0.7105(5) 0.85216(15) 0.19207(15) 0.0395(9) Uani 1 1 d . . . . .
H80 H 0.7207 0.8849 0.2037 0.047 Uiso 1 1 calc R . . . .
C81 C 0.5877(5) 0.83907(14) 0.16114(15) 0.0346(8) Uani 1 1 d . . . . .
H81 H 0.5153 0.8622 0.1509 0.042 Uiso 1 1 calc R . . . .
C82 C 0.5749(4) 0.79086(13) 0.14578(12) 0.0249(7) Uani 1 1 d . . . . .
C83 C 0.3417(4) 0.78813(14) 0.08641(14) 0.0316(8) Uani 1 1 d . . . . .
C84 C 0.1957(7) 0.8616(3) 0.08349(19) 0.080(2) Uani 1 1 d . . . . .
C85 C 0.2112(6) 0.86994(19) 0.02497(18) 0.0531(12) Uani 1 1 d . . . . .
H85A H 0.3075 0.8835 0.0192 0.080 Uiso 1 1 calc GR . . . .
H85B H 0.1364 0.8927 0.0116 0.080 Uiso 1 1 calc GR . . . .
H85C H 0.2001 0.8391 0.0057 0.080 Uiso 1 1 calc GR . . . .
C86 C 0.2502(17) 0.9151(4) 0.1110(5) 0.070(5) Uani 0.58(3) 1 d . . P A 1
C86' C 0.146(3) 0.8896(9) 0.1237(6) 0.085(11) Uani 0.42(3) 1 d . . P A 2
C87 C 0.0676(9) 0.8482(5) 0.1002(4) 0.050(4) Uani 0.61(3) 1 d . . P A 1
C87' C 0.0371(12) 0.8154(8) 0.0820(5) 0.046(6) Uani 0.39(3) 1 d . . P A 2
C88 C 0.3874(4) 0.85349(14) 0.62420(15) 0.0332(8) Uani 1 1 d . . . . .
C89 C 0.3219(6) 0.88915(17) 0.59150(19) 0.0585(14) Uani 1 1 d . . . . .
H89 H 0.2738 0.8809 0.5582 0.070 Uiso 1 1 calc R . . . .
C90 C 0.3287(12) 0.9364(2) 0.6087(3) 0.128(4) Uani 1 1 d . . . . .
H90 H 0.2947 0.9618 0.5856 0.154 Uiso 1 1 calc R . . . .
C91 C 0.3857(14) 0.9468(2) 0.6599(3) 0.146(5) Uani 1 1 d . . . . .
C92 C 0.4552(8) 0.91230(19) 0.6926(2) 0.083(2) Uani 1 1 d . . . . .
H92 H 0.5013 0.9206 0.7263 0.100 Uiso 1 1 calc R . . . .
C93 C 0.4538(5) 0.86549(15) 0.67371(16) 0.0378(9) Uani 1 1 d . . . . .
C94 C 0.5161(4) 0.81980(13) 0.69968(13) 0.0266(7) Uani 1 1 d . . . . .
C95 C 0.4872(4) 0.78117(12) 0.65474(13) 0.0250(7) Uani 1 1 d . . . . .
H95 H 0.4373 0.7522 0.6695 0.030 Uiso 1 1 calc R . . . .
C96 C 0.6472(4) 0.76667(12) 0.63617(12) 0.0232(7) Uani 1 1 d . . . . .
C97 C 0.7467(4) 0.80969(13) 0.65524(13) 0.0253(7) Uani 1 1 d . . . . .
H97 H 0.7185 0.8371 0.6306 0.030 Uiso 1 1 calc R . . . .
C98 C 0.6793(4) 0.82181(12) 0.70728(13) 0.0263(7) Uani 1 1 d . . . . .
C99 C 0.4737(4) 0.81080(16) 0.75742(14) 0.0371(9) Uani 1 1 d . . . . .
H99A H 0.4586 0.7758 0.7642 0.044 Uiso 1 1 calc R . . . .
H99B H 0.3845 0.8288 0.7656 0.044 Uiso 1 1 calc R . . . .
C100 C 0.6075(4) 0.83045(16) 0.79076(14) 0.0370(9) Uani 1 1 d . . . . .
H10A H 0.5913 0.8645 0.8016 0.044 Uiso 1 1 calc R . . . .
H10B H 0.6258 0.8107 0.8236 0.044 Uiso 1 1 calc R . . . .
C101 C 0.9146(4) 0.80724(17) 0.65446(15) 0.0378(9) Uani 1 1 d . . . . .
C102 C 0.9701(5) 0.8591(2) 0.6673(2) 0.0549(13) Uani 1 1 d . . . . .
H10C H 0.9255 0.8820 0.6413 0.082 Uiso 1 1 calc GR . . . .
H10D H 1.0759 0.8600 0.6650 0.082 Uiso 1 1 calc GR . . . .
H10E H 0.9442 0.8682 0.7037 0.082 Uiso 1 1 calc GR . . . .
C103 C 0.9867(4) 0.7725(2) 0.69507(17) 0.0505(12) Uani 1 1 d . . . . .
H10F H 0.9494 0.7785 0.7307 0.076 Uiso 1 1 calc GR . . . .
H10G H 1.0920 0.7777 0.6965 0.076 Uiso 1 1 calc GR . . . .
H10H H 0.9653 0.7390 0.6842 0.076 Uiso 1 1 calc GR . . . .
C104 C 0.9591(4) 0.79359(19) 0.59752(16) 0.0447(11) Uani 1 1 d . . . . .
H10I H 0.9229 0.7610 0.5884 0.067 Uiso 1 1 calc GR . . . .
H10J H 1.0652 0.7940 0.5964 0.067 Uiso 1 1 calc GR . . . .
H10K H 0.9176 0.8171 0.5715 0.067 Uiso 1 1 calc GR . . . .
C105 C 0.6414(3) 0.75990(12) 0.57512(12) 0.0233(7) Uani 1 1 d . . . . .
C106 C 0.6865(4) 0.71635(12) 0.65583(13) 0.0251(7) Uani 1 1 d . . . . .
C107 C 0.7091(5) 0.69921(14) 0.70805(14) 0.0348(9) Uani 1 1 d . . . . .
H107 H 0.7059 0.7208 0.7377 0.042 Uiso 1 1 calc R . . . .
C108 C 0.7363(5) 0.65014(14) 0.71633(15) 0.0366(9) Uani 1 1 d . . . . .
H108 H 0.7548 0.6383 0.7518 0.044 Uiso 1 1 calc R . . . .
C109 C 0.7365(4) 0.61852(13) 0.67337(14) 0.0300(8) Uani 1 1 d . . . . .
H109 H 0.7534 0.5850 0.6798 0.036 Uiso 1 1 calc R . . . .
C110 C 0.7125(4) 0.63482(12) 0.62071(14) 0.0265(7) Uani 1 1 d . . . . .
H110 H 0.7132 0.6130 0.5912 0.032 Uiso 1 1 calc R . . . .
C111 C 0.6874(3) 0.68411(12) 0.61297(12) 0.0215(6) Uani 1 1 d . . . . .
C112 C 0.6320(4) 0.69061(12) 0.51201(12) 0.0235(7) Uani 1 1 d . . . . .
C113 C 0.6818(4) 0.61940(13) 0.45720(14) 0.0299(8) Uani 1 1 d . . . . .
C114 C 0.7750(6) 0.57490(16) 0.47104(17) 0.0475(11) Uani 1 1 d . . . . .
H11A H 0.8733 0.5853 0.4824 0.071 Uiso 1 1 calc GR . . . .
H11B H 0.7792 0.5540 0.4393 0.071 Uiso 1 1 calc GR . . . .
H11C H 0.7323 0.5568 0.5003 0.071 Uiso 1 1 calc GR . . . .
C115 C 0.7485(5) 0.64812(17) 0.41230(15) 0.0445(10) Uani 1 1 d . . . . .
H11D H 0.6900 0.6772 0.4045 0.067 Uiso 1 1 calc GR . . . .
H11E H 0.7508 0.6279 0.3799 0.067 Uiso 1 1 calc GR . . . .
H11F H 0.8476 0.6577 0.4236 0.067 Uiso 1 1 calc GR . . . .
C116 C 0.5252(5) 0.60721(18) 0.4453(2) 0.0539(12) Uani 1 1 d . . . . .
H11G H 0.4832 0.5943 0.4778 0.081 Uiso 1 1 calc GR . . . .
H11H H 0.5175 0.5828 0.4167 0.081 Uiso 1 1 calc GR . . . .
H11I H 0.4725 0.6366 0.4337 0.081 Uiso 1 1 calc GR . . . .
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'
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'
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
Cl4' Cl4 C91 65.4(4) . .
Cl4 Cl4' C91 73.5(5) . .
C25 O2 C26 120.3(3) . .
C54 O6 C55 120.4(3) . .
C83 O8 C84 120.7(4) . .
C112 O11 C113 120.1(3) . .
C1 N1 H1 124.6 . .
C1 N1 C8 110.9(3) . .
C8 N1 H1 124.6 . .
C11 N2 C13 107.2(3) . .
C18 N3 C24 110.0(3) . .
C18 N3 C25 120.9(3) . .
C25 N3 C24 128.9(3) . .
C30 N4 H4 124.7 . .
C30 N4 C37 110.6(3) . .
C37 N4 H4 124.7 . .
C40 N5 C42 107.0(3) . .
C47 N6 C53 110.7(3) . .
C47 N6 C54 121.8(3) . .
C54 N6 C53 127.4(3) . .
C59 N7 H7 124.5 . .
C59 N7 C66 110.9(3) . .
C66 N7 H7 124.5 . .
C69 N8 C71 107.7(3) . .
C76 N9 C82 110.3(3) . .
C83 N9 C76 121.5(3) . .
C83 N9 C82 128.2(3) . .
C88 N10 H10 124.2 . .
C88 N10 C95 111.6(3) . .
C95 N10 H10 124.2 . .
C98 N11 C100 107.0(3) . .
C105 N12 C111 109.7(3) . .
C112 N12 C105 122.2(3) . .
C112 N12 C111 127.9(3) . .
N1 C1 C2 129.3(3) . .
N1 C1 C6 109.9(3) . .
C2 C1 C6 120.8(3) . .
C1 C2 H2 120.9 . .
C3 C2 C1 118.3(4) . .
C3 C2 H2 120.9 . .
C2 C3 H3 120.0 . .
C4 C3 C2 120.1(4) . .
C4 C3 H3 120.0 . .
C3 C4 Cl1 118.9(3) . .
C3 C4 C5 122.8(4) . .
C5 C4 Cl1 118.3(3) . .
C4 C5 H5 121.5 . .
C6 C5 C4 117.0(4) . .
C6 C5 H5 121.5 . .
C1 C6 C7 109.6(3) . .
C5 C6 C1 121.1(3) . .
C5 C6 C7 129.2(3) . .
C6 C7 C8 101.9(3) . .
C6 C7 C11 109.6(3) . .
C6 C7 C12 117.1(3) . .
C11 C7 C8 104.5(3) . .
C11 C7 C12 100.8(3) . .
C12 C7 C8 122.0(3) . .
N1 C8 C7 104.9(3) . .
N1 C8 H8 110.5 . .
N1 C8 C9 115.9(3) . .
C7 C8 H8 110.5 . .
C7 C8 C9 104.2(2) . .
C9 C8 H8 110.5 . .
C10 C9 C8 104.2(3) . .
C18 C9 C8 109.4(3) . .
C18 C9 C10 112.4(3) . .
C19 C9 C8 110.0(3) . .
C19 C9 C10 117.8(3) . .
C19 C9 C18 103.1(3) . .
C9 C10 H10L 105.2 . .
C11 C10 C9 99.4(3) . .
C11 C10 H10L 105.2 . .
C11 C10 C14 118.3(3) . .
C14 C10 C9 122.0(3) . .
C14 C10 H10L 105.2 . .
N2 C11 C7 117.5(3) . .
N2 C11 C10 132.9(3) . .
C10 C11 C7 109.1(3) . .
C7 C12 H12A 111.2 . .
C7 C12 H12B 111.2 . .
C7 C12 C13 102.8(3) . .
H12A C12 H12B 109.1 . .
C13 C12 H12A 111.2 . .
C13 C12 H12B 111.2 . .
N2 C13 C12 107.3(3) . .
N2 C13 H13A 110.3 . .
N2 C13 H13B 110.3 . .
C12 C13 H13A 110.3 . .
C12 C13 H13B 110.3 . .
H13A C13 H13B 108.5 . .
C15 C14 C10 106.5(3) . .
C15 C14 C17 108.5(3) . .
C16 C14 C10 109.3(3) . .
C16 C14 C15 108.7(4) . .
C16 C14 C17 109.0(3) . .
C17 C14 C10 114.6(3) . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15B 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C14 C16 H16A 109.5 . .
C14 C16 H16B 109.5 . .
C14 C16 H16C 109.5 . .
H16A C16 H16B 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C14 C17 H17A 109.5 . .
C14 C17 H17B 109.5 . .
C14 C17 H17C 109.5 . .
H17A C17 H17B 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
O1 C18 N3 126.4(3) . .
O1 C18 C9 126.2(3) . .
N3 C18 C9 107.4(3) . .
C20 C19 C9 129.3(3) . .
C24 C19 C9 110.0(3) . .
C24 C19 C20 120.6(4) . .
C19 C20 H20 120.4 . .
C19 C20 C21 119.3(3) . .
C21 C20 H20 120.4 . .
C20 C21 H21 120.2 . .
C20 C21 C22 119.5(4) . .
C22 C21 H21 120.2 . .
C21 C22 H22 119.1 . .
C23 C22 C21 121.8(4) . .
C23 C22 H22 119.1 . .
C22 C23 H23 121.1 . .
C24 C23 C22 117.8(4) . .
C24 C23 H23 121.1 . .
C19 C24 N3 109.0(3) . .
C19 C24 C23 121.1(3) . .
C23 C24 N3 130.0(3) . .
O2 C25 N3 109.2(3) . .
O3 C25 O2 126.9(4) . .
O3 C25 N3 123.9(4) . .
O2 C26 C27 102.1(4) . .
O2 C26 C29 109.6(3) . .
C27 C26 C29 111.6(5) . .
C28 C26 O2 109.7(4) . .
C28 C26 C27 109.5(6) . .
C28 C26 C29 113.8(4) . .
C26 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
C26 C27 H27C 109.5 . .
H27A C27 H27B 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C26 C28 H28A 109.5 . .
C26 C28 H28B 109.5 . .
C26 C28 H28C 109.5 . .
H28A C28 H28B 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C26 C29 H29A 109.5 . .
C26 C29 H29B 109.5 . .
C26 C29 H29C 109.5 . .
H29A C29 H29B 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
N4 C30 C35 110.2(3) . .
C31 C30 N4 129.1(3) . .
C31 C30 C35 120.7(3) . .
C30 C31 H31 120.5 . .
C32 C31 C30 119.0(4) . .
C32 C31 H31 120.5 . .
C31 C32 H32 119.9 . .
C33 C32 C31 120.1(4) . .
C33 C32 H32 119.9 . .
C32 C33 Cl2 119.6(4) . .
C32 C33 C34 122.3(4) . .
C34 C33 Cl2 118.1(4) . .
C33 C34 H34 121.5 . .
C35 C34 C33 117.1(4) . .
C35 C34 H34 121.5 . .
C30 C35 C36 109.2(3) . .
C34 C35 C30 120.8(4) . .
C34 C35 C36 130.0(3) . .
C35 C36 C37 101.6(3) . .
C35 C36 C41 115.8(3) . .
C40 C36 C35 111.3(3) . .
C40 C36 C37 105.2(3) . .
C40 C36 C41 101.3(3) . .
C41 C36 C37 121.3(3) . .
N4 C37 C36 105.1(3) . .
N4 C37 H37 110.4 . .
N4 C37 C38 116.3(3) . .
C36 C37 H37 110.4 . .
C36 C37 C38 103.9(3) . .
C38 C37 H37 110.4 . .
C39 C38 C37 104.7(3) . .
C47 C38 C37 109.7(3) . .
C47 C38 C39 112.5(3) . .
C48 C38 C37 110.1(3) . .
C48 C38 C39 116.9(3) . .
C48 C38 C47 102.9(3) . .
C38 C39 H39 104.6 . .
C40 C39 C38 100.1(3) . .
C40 C39 H39 104.6 . .
C40 C39 C43 119.3(3) . .
C43 C39 C38 121.9(3) . .
C43 C39 H39 104.6 . .
N5 C40 C36 117.1(3) . .
N5 C40 C39 133.0(3) . .
C36 C40 C39 109.6(3) . .
C36 C41 H41A 111.3 . .
C36 C41 H41B 111.3 . .
C36 C41 C42 102.3(3) . .
H41A C41 H41B 109.2 . .
C42 C41 H41A 111.3 . .
C42 C41 H41B 111.3 . .
N5 C42 C41 106.9(3) . .
N5 C42 H42A 110.3 . .
N5 C42 H42B 110.3 . .
C41 C42 H42A 110.3 . .
C41 C42 H42B 110.3 . .
H42A C42 H42B 108.6 . .
C44 C43 C39 106.7(3) . .
C44 C43 C45 109.5(4) . .
C44 C43 C46 107.6(3) . .
C45 C43 C39 109.3(3) . .
C46 C43 C39 115.2(3) . .
C46 C43 C45 108.5(4) . .
C43 C44 H44A 109.5 . .
C43 C44 H44B 109.5 . .
C43 C44 H44C 109.5 . .
H44A C44 H44B 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C43 C45 H45A 109.5 . .
C43 C45 H45B 109.5 . .
C43 C45 H45C 109.5 . .
H45A C45 H45B 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C43 C46 H46A 109.5 . .
C43 C46 H46B 109.5 . .
C43 C46 H46C 109.5 . .
H46A C46 H46B 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
O4 C47 N6 125.8(3) . .
O4 C47 C38 126.2(3) . .
N6 C47 C38 108.0(3) . .
C49 C48 C38 130.2(3) . .
C49 C48 C53 119.8(3) . .
C53 C48 C38 110.0(3) . .
C48 C49 H49 120.4 . .
C48 C49 C50 119.1(3) . .
C50 C49 H49 120.4 . .
C49 C50 H50 119.9 . .
C51 C50 C49 120.3(3) . .
C51 C50 H50 119.9 . .
C50 C51 H51 119.3 . .
C50 C51 C52 121.4(4) . .
C52 C51 H51 119.3 . .
C51 C52 H52 121.0 . .
C53 C52 C51 117.9(3) . .
C53 C52 H52 121.0 . .
C48 C53 N6 108.2(3) . .
C52 C53 N6 130.3(3) . .
C52 C53 C48 121.4(3) . .
O5 C54 O6 126.9(3) . .
O5 C54 N6 122.7(3) . .
O6 C54 N6 110.4(3) . .
O6 C55 C56 102.3(3) . .
O6 C55 C57 109.4(3) . .
O6 C55 C58 108.6(3) . .
C56 C55 C58 109.8(4) . .
C57 C55 C56 113.8(4) . .
C57 C55 C58 112.3(4) . .
C55 C56 H56A 109.5 . .
C55 C56 H56B 109.5 . .
C55 C56 H56C 109.5 . .
H56A C56 H56B 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
C55 C57 H57A 109.5 . .
C55 C57 H57B 109.5 . .
C55 C57 H57C 109.5 . .
H57A C57 H57B 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
C55 C58 H58A 109.5 . .
C55 C58 H58B 109.5 . .
C55 C58 H58C 109.5 . .
H58A C58 H58B 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
N7 C59 C60 128.4(4) . .
N7 C59 C64 110.0(4) . .
C60 C59 C64 121.6(4) . .
C59 C60 H60 121.3 . .
C59 C60 C61 117.4(5) . .
C61 C60 H60 121.3 . .
C60 C61 H61 119.9 . .
C62 C61 C60 120.1(5) . .
C62 C61 H61 119.9 . .
C61 C62 Cl3 119.9(5) . .
C61 C62 C63 123.3(5) . .
C63 C62 Cl3 116.8(5) . .
C62 C63 H63 121.6 . .
C62 C63 C64 116.7(5) . .
C64 C63 H63 121.6 . .
C59 C64 C63 120.8(5) . .
C59 C64 C65 110.0(3) . .
C63 C64 C65 129.0(4) . .
C64 C65 C66 101.5(3) . .
C64 C65 C70 116.6(4) . .
C69 C65 C64 110.7(3) . .
C69 C65 C66 104.7(3) . .
C69 C65 C70 100.9(3) . .
C70 C65 C66 121.7(4) . .
N7 C66 C65 105.6(3) . .
N7 C66 H66 110.4 . .
N7 C66 C67 115.7(3) . .
C65 C66 H66 110.4 . .
C65 C66 C67 104.1(2) . .
C67 C66 H66 110.4 . .
C68 C67 C66 104.4(3) . .
C76 C67 C66 109.5(3) . .
C76 C67 C68 111.8(3) . .
C77 C67 C66 110.3(3) . .
C77 C67 C68 117.6(3) . .
C77 C67 C76 103.2(3) . .
C67 C68 H68 105.3 . .
C69 C68 C67 98.5(3) . .
C69 C68 H68 105.3 . .
C69 C68 C72 119.3(3) . .
C72 C68 C67 121.6(3) . .
C72 C68 H68 105.3 . .
N8 C69 C65 117.3(3) . .
N8 C69 C68 132.3(3) . .
C68 C69 C65 109.8(3) . .
C65 C70 H70A 111.2 . .
C65 C70 H70B 111.2 . .
C65 C70 C71 103.0(3) . .
H70A C70 H70B 109.1 . .
C71 C70 H70A 111.2 . .
C71 C70 H70B 111.2 . .
N8 C71 C70 106.3(3) . .
N8 C71 H71A 110.5 . .
N8 C71 H71B 110.5 . .
C70 C71 H71A 110.5 . .
C70 C71 H71B 110.5 . .
H71A C71 H71B 108.7 . .
C73 C72 C68 109.4(3) . .
C73 C72 C74 109.4(3) . .
C74 C72 C68 106.2(3) . .
C75 C72 C68 115.3(3) . .
C75 C72 C73 108.5(3) . .
C75 C72 C74 107.9(3) . .
C72 C73 H73A 109.5 . .
C72 C73 H73B 109.5 . .
C72 C73 H73C 109.5 . .
H73A C73 H73B 109.5 . .
H73A C73 H73C 109.5 . .
H73B C73 H73C 109.5 . .
C72 C74 H74A 109.5 . .
C72 C74 H74B 109.5 . .
C72 C74 H74C 109.5 . .
H74A C74 H74B 109.5 . .
H74A C74 H74C 109.5 . .
H74B C74 H74C 109.5 . .
C72 C75 H75A 109.5 . .
C72 C75 H75B 109.5 . .
C72 C75 H75C 109.5 . .
H75A C75 H75B 109.5 . .
H75A C75 H75C 109.5 . .
H75B C75 H75C 109.5 . .
O7 C76 N9 125.9(3) . .
O7 C76 C67 126.5(3) . .
N9 C76 C67 107.6(3) . .
C78 C77 C67 130.2(3) . .
C78 C77 C82 119.8(3) . .
C82 C77 C67 110.0(3) . .
C77 C78 H78 120.2 . .
C77 C78 C79 119.5(3) . .
C79 C78 H78 120.2 . .
C78 C79 H79 120.3 . .
C80 C79 C78 119.5(4) . .
C80 C79 H79 120.3 . .
C79 C80 H80 118.9 . .
C79 C80 C81 122.3(4) . .
C81 C80 H80 118.9 . .
C80 C81 H81 121.3 . .
C82 C81 C80 117.3(4) . .
C82 C81 H81 121.3 . .
C77 C82 N9 108.6(3) . .
C81 C82 N9 129.9(3) . .
C81 C82 C77 121.5(3) . .
O8 C83 N9 110.1(3) . .
O9 C83 O8 127.0(3) . .
O9 C83 N9 122.9(4) . .
O8 C84 C85 110.4(4) . .
O8 C84 C86 97.5(5) . .
O8 C84 C87' 101.3(6) . .
C85 C84 C86 102.8(8) . .
C85 C84 C87' 101.0(6) . .
C86' C84 O8 108.3(7) . .
C86' C84 C85 133.2(10) . .
C86' C84 C87' 96.1(16) . .
C87 C84 O8 113.3(6) . .
C87 C84 C85 118.7(6) . .
C87 C84 C86 111.6(9) . .
C84 C85 H85A 109.5 . .
C84 C85 H85B 109.5 . .
C84 C85 H85C 109.5 . .
H85A C85 H85B 109.5 . .
H85A C85 H85C 109.5 . .
H85B C85 H85C 109.5 . .
N10 C88 C89 128.1(4) . .
N10 C88 C93 111.2(3) . .
C93 C88 C89 120.7(4) . .
C88 C89 H89 120.8 . .
C90 C89 C88 118.3(5) . .
C90 C89 H89 120.8 . .
C89 C90 H90 120.2 . .
C89 C90 C91 119.5(5) . .
C91 C90 H90 120.2 . .
Cl4' C91 Cl4 41.1(2) . .
C90 C91 Cl4 116.2(6) . .
C90 C91 Cl4' 117.5(5) . .
C90 C91 C92 122.8(5) . .
C92 C91 Cl4 115.1(6) . .
C92 C91 Cl4' 117.4(5) . .
C91 C92 H92 121.7 . .
C93 C92 C91 116.5(5) . .
C93 C92 H92 121.7 . .
C88 C93 C94 108.8(3) . .
C92 C93 C88 121.6(4) . .
C92 C93 C94 129.6(4) . .
C93 C94 C95 102.3(3) . .
C93 C94 C99 115.3(3) . .
C98 C94 C93 112.2(3) . .
C98 C94 C95 104.5(3) . .
C98 C94 C99 100.7(3) . .
C99 C94 C95 121.5(3) . .
N10 C95 C94 104.8(3) . .
N10 C95 H95 110.4 . .
N10 C95 C96 116.2(3) . .
C94 C95 H95 110.4 . .
C94 C95 C96 104.3(3) . .
C96 C95 H95 110.4 . .
C97 C96 C95 104.9(3) . .
C105 C96 C95 108.9(3) . .
C105 C96 C97 112.8(3) . .
C106 C96 C95 110.0(3) . .
C106 C96 C97 118.1(3) . .
C106 C96 C105 101.9(3) . .
C96 C97 H97 104.8 . .
C98 C97 C96 99.8(3) . .
C98 C97 H97 104.8 . .
C98 C97 C101 118.3(3) . .
C101 C97 C96 122.4(3) . .
C101 C97 H97 104.8 . .
N11 C98 C94 117.0(3) . .
N11 C98 C97 132.8(3) . .
C97 C98 C94 109.5(3) . .
C94 C99 H99A 111.3 . .
C94 C99 H99B 111.3 . .
C94 C99 C100 102.4(3) . .
H99A C99 H99B 109.2 . .
C100 C99 H99A 111.3 . .
C100 C99 H99B 111.3 . .
N11 C100 C99 106.2(3) . .
N11 C100 H10A 110.5 . .
N11 C100 H10B 110.5 . .
C99 C100 H10A 110.5 . .
C99 C100 H10B 110.5 . .
H10A C100 H10B 108.7 . .
C102 C101 C97 106.2(3) . .
C103 C101 C97 115.1(3) . .
C103 C101 C102 108.3(4) . .
C103 C101 C104 109.3(3) . .
C104 C101 C97 109.4(3) . .
C104 C101 C102 108.4(4) . .
C101 C102 H10C 109.5 . .
C101 C102 H10D 109.5 . .
C101 C102 H10E 109.5 . .
H10C C102 H10D 109.5 . .
H10C C102 H10E 109.5 . .
H10D C102 H10E 109.5 . .
C101 C103 H10F 109.5 . .
C101 C103 H10G 109.5 . .
C101 C103 H10H 109.5 . .
H10F C103 H10G 109.5 . .
H10F C103 H10H 109.5 . .
H10G C103 H10H 109.5 . .
C101 C104 H10I 109.5 . .
C101 C104 H10J 109.5 . .
C101 C104 H10K 109.5 . .
H10I C104 H10J 109.5 . .
H10I C104 H10K 109.5 . .
H10J C104 H10K 109.5 . .
O10 C105 N12 125.3(3) . .
O10 C105 C96 126.4(3) . .
N12 C105 C96 108.2(3) . .
C107 C106 C96 129.7(3) . .
C111 C106 C96 110.4(3) . .
C111 C106 C107 119.7(3) . .
C106 C107 H107 120.4 . .
C108 C107 C106 119.2(3) . .
C108 C107 H107 120.4 . .
C107 C108 H108 119.8 . .
C109 C108 C107 120.4(3) . .
C109 C108 H108 119.8 . .
C108 C109 H109 119.3 . .
C108 C109 C110 121.3(3) . .
C110 C109 H109 119.3 . .
C109 C110 H110 121.2 . .
C111 C110 C109 117.6(3) . .
C111 C110 H110 121.2 . .
C106 C111 N12 109.2(3) . .
C106 C111 C110 121.7(3) . .
C110 C111 N12 129.1(3) . .
O11 C112 N12 110.3(3) . .
O12 C112 O11 126.9(3) . .
O12 C112 N12 122.8(3) . .
O11 C113 C114 101.6(3) . .
O11 C113 C115 108.5(3) . .
O11 C113 C116 110.1(3) . .
C115 C113 C114 109.9(3) . .
C116 C113 C114 113.0(4) . .
C116 C113 C115 113.0(4) . .
C113 C114 H11A 109.5 . .
C113 C114 H11B 109.5 . .
C113 C114 H11C 109.5 . .
H11A C114 H11B 109.5 . .
H11A C114 H11C 109.5 . .
H11B C114 H11C 109.5 . .
C113 C115 H11D 109.5 . .
C113 C115 H11E 109.5 . .
C113 C115 H11F 109.5 . .
H11D C115 H11E 109.5 . .
H11D C115 H11F 109.5 . .
H11E C115 H11F 109.5 . .
C113 C116 H11G 109.5 . .
C113 C116 H11H 109.5 . .
C113 C116 H11I 109.5 . .
H11G C116 H11H 109.5 . .
H11G C116 H11I 109.5 . .
H11H C116 H11I 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl1 C4 1.745(4) .
Cl2 C33 1.755(4) .
Cl3 C62 1.746(5) .
Cl4 Cl4' 1.300(6) .
Cl4 C91 1.896(9) .
Cl4' C91 1.799(7) .
O1 C18 1.196(5) .
O2 C25 1.324(5) .
O2 C26 1.491(5) .
O3 C25 1.189(5) .
O4 C47 1.201(4) .
O5 C54 1.199(4) .
O6 C54 1.318(4) .
O6 C55 1.488(4) .
O7 C76 1.197(4) .
O8 C83 1.313(5) .
O8 C84 1.482(5) .
O9 C83 1.189(5) .
O10 C105 1.199(4) .
O11 C112 1.322(4) .
O11 C113 1.498(4) .
O12 C112 1.199(4) .
N1 H1 0.8800 .
N1 C1 1.368(5) .
N1 C8 1.441(4) .
N2 C11 1.265(4) .
N2 C13 1.477(5) .
N3 C18 1.405(5) .
N3 C24 1.438(5) .
N3 C25 1.407(5) .
N4 H4 0.8800 .
N4 C30 1.381(5) .
N4 C37 1.440(5) .
N5 C40 1.274(5) .
N5 C42 1.480(6) .
N6 C47 1.408(4) .
N6 C53 1.425(4) .
N6 C54 1.410(4) .
N7 H7 0.8800 .
N7 C59 1.367(5) .
N7 C66 1.445(4) .
N8 C69 1.271(5) .
N8 C71 1.484(5) .
N9 C76 1.408(5) .
N9 C82 1.432(4) .
N9 C83 1.406(4) .
N10 H10 0.8800 .
N10 C88 1.353(5) .
N10 C95 1.437(4) .
N11 C98 1.278(4) .
N11 C100 1.483(5) .
N12 C105 1.413(4) .
N12 C111 1.426(4) .
N12 C112 1.410(4) .
C1 C2 1.386(5) .
C1 C6 1.399(5) .
C2 H2 0.9500 .
C2 C3 1.383(6) .
C3 H3 0.9500 .
C3 C4 1.375(6) .
C4 C5 1.386(6) .
C5 H5 0.9500 .
C5 C6 1.377(5) .
C6 C7 1.512(5) .
C7 C8 1.558(5) .
C7 C11 1.514(4) .
C7 C12 1.528(5) .
C8 H8 1.0000 .
C8 C9 1.623(5) .
C9 C10 1.573(5) .
C9 C18 1.527(5) .
C9 C19 1.500(5) .
C10 H10L 1.0000 .
C10 C11 1.497(5) .
C10 C14 1.553(5) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C12 C13 1.544(5) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C15 1.523(6) .
C14 C16 1.519(5) .
C14 C17 1.533(5) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C19 C20 1.383(5) .
C19 C24 1.383(5) .
C20 H20 0.9500 .
C20 C21 1.384(5) .
C21 H21 0.9500 .
C21 C22 1.388(6) .
C22 H22 0.9500 .
C22 C23 1.387(6) .
C23 H23 0.9500 .
C23 C24 1.384(5) .
C26 C27 1.495(7) .
C26 C28 1.464(8) .
C26 C29 1.506(6) .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 C31 1.380(6) .
C30 C35 1.394(5) .
C31 H31 0.9500 .
C31 C32 1.379(6) .
C32 H32 0.9500 .
C32 C33 1.361(7) .
C33 C34 1.403(6) .
C34 H34 0.9500 .
C34 C35 1.378(5) .
C35 C36 1.529(5) .
C36 C37 1.555(5) .
C36 C40 1.495(5) .
C36 C41 1.529(5) .
C37 H37 1.0000 .
C37 C38 1.642(5) .
C38 C39 1.578(5) .
C38 C47 1.517(4) .
C38 C48 1.505(5) .
C39 H39 1.0000 .
C39 C40 1.502(5) .
C39 C43 1.547(5) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C41 C42 1.537(6) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 C44 1.515(6) .
C43 C45 1.533(6) .
C43 C46 1.531(6) .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C48 C49 1.381(5) .
C48 C53 1.405(5) .
C49 H49 0.9500 .
C49 C50 1.388(6) .
C50 H50 0.9500 .
C50 C51 1.380(6) .
C51 H51 0.9500 .
C51 C52 1.394(5) .
C52 H52 0.9500 .
C52 C53 1.370(5) .
C55 C56 1.522(6) .
C55 C57 1.506(6) .
C55 C58 1.522(6) .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
C59 C60 1.377(6) .
C59 C64 1.390(6) .
C60 H60 0.9500 .
C60 C61 1.415(8) .
C61 H61 0.9500 .
C61 C62 1.349(10) .
C62 C63 1.388(10) .
C63 H63 0.9500 .
C63 C64 1.391(6) .
C64 C65 1.520(6) .
C65 C66 1.547(5) .
C65 C69 1.507(5) .
C65 C70 1.530(6) .
C66 H66 1.0000 .
C66 C67 1.624(4) .
C67 C68 1.580(5) .
C67 C76 1.520(5) .
C67 C77 1.499(5) .
C68 H68 1.0000 .
C68 C69 1.497(5) .
C68 C72 1.540(4) .
C70 H70A 0.9900 .
C70 H70B 0.9900 .
C70 C71 1.554(6) .
C71 H71A 0.9900 .
C71 H71B 0.9900 .
C72 C73 1.528(5) .
C72 C74 1.534(5) .
C72 C75 1.524(5) .
C73 H73A 0.9800 .
C73 H73B 0.9800 .
C73 H73C 0.9800 .
C74 H74A 0.9800 .
C74 H74B 0.9800 .
C74 H74C 0.9800 .
C75 H75A 0.9800 .
C75 H75B 0.9800 .
C75 H75C 0.9800 .
C77 C78 1.381(5) .
C77 C82 1.395(5) .
C78 H78 0.9500 .
C78 C79 1.393(6) .
C79 H79 0.9500 .
C79 C80 1.381(6) .
C80 H80 0.9500 .
C80 C81 1.387(6) .
C81 H81 0.9500 .
C81 C82 1.386(5) .
C84 C85 1.489(7) .
C84 C86 1.692(13) .
C84 C86' 1.360(14) .
C84 C87 1.324(11) .
C84 C87' 1.94(2) .
C85 H85A 0.9800 .
C85 H85B 0.9800 .
C85 H85C 0.9800 .
C88 C89 1.395(6) .
C88 C93 1.390(5) .
C89 H89 0.9500 .
C89 C90 1.371(8) .
C90 H90 0.9500 .
C90 C91 1.387(9) .
C91 C92 1.389(8) .
C92 H92 0.9500 .
C92 C93 1.372(6) .
C93 C94 1.516(5) .
C94 C95 1.558(5) .
C94 C98 1.510(5) .
C94 C99 1.528(5) .
C95 H95 1.0000 .
C95 C96 1.618(5) .
C96 C97 1.559(5) .
C96 C105 1.530(4) .
C96 C106 1.508(5) .
C97 H97 1.0000 .
C97 C98 1.501(4) .
C97 C101 1.551(5) .
C99 H99A 0.9900 .
C99 H99B 0.9900 .
C99 C100 1.552(6) .
C100 H10A 0.9900 .
C100 H10B 0.9900 .
C101 C102 1.547(7) .
C101 C103 1.522(6) .
C101 C104 1.541(5) .
C102 H10C 0.9800 .
C102 H10D 0.9800 .
C102 H10E 0.9800 .
C103 H10F 0.9800 .
C103 H10G 0.9800 .
C103 H10H 0.9800 .
C104 H10I 0.9800 .
C104 H10J 0.9800 .
C104 H10K 0.9800 .
C106 C107 1.390(5) .
C106 C111 1.389(5) .
C107 H107 0.9500 .
C107 C108 1.389(5) .
C108 H108 0.9500 .
C108 C109 1.379(5) .
C109 H109 0.9500 .
C109 C110 1.393(5) .
C110 H110 0.9500 .
C110 C111 1.389(5) .
C113 C114 1.527(6) .
C113 C115 1.523(6) .
C113 C116 1.499(6) .
C114 H11A 0.9800 .
C114 H11B 0.9800 .
C114 H11C 0.9800 .
C115 H11D 0.9800 .
C115 H11E 0.9800 .
C115 H11F 0.9800 .
C116 H11G 0.9800 .
C116 H11H 0.9800 .
C116 H11I 0.9800 .
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
Cl1 C4 C5 C6 -177.3(3) . . . .
Cl2 C33 C34 C35 -179.8(4) . . . .
Cl3 C62 C63 C64 179.9(5) . . . .
Cl4 Cl4' C91 C90 -99.2(11) . . . .
Cl4 Cl4' C91 C92 97.6(10) . . . .
Cl4 C91 C92 C93 -157.5(6) . . . .
Cl4' Cl4 C91 C90 102.7(10) . . . .
Cl4' Cl4 C91 C92 -103.7(9) . . . .
Cl4' C91 C92 C93 156.5(7) . . . .
N1 C1 C2 C3 177.9(4) . . . .
N1 C1 C6 C5 -178.9(3) . . . .
N1 C1 C6 C7 5.6(4) . . . .
N1 C8 C9 C10 94.0(3) . . . .
N1 C8 C9 C18 -26.4(4) . . . .
N1 C8 C9 C19 -138.9(3) . . . .
N4 C30 C31 C32 -179.5(4) . . . .
N4 C30 C35 C34 179.1(4) . . . .
N4 C30 C35 C36 1.8(4) . . . .
N4 C37 C38 C39 99.9(3) . . . .
N4 C37 C38 C47 -21.0(4) . . . .
N4 C37 C38 C48 -133.6(3) . . . .
N7 C59 C60 C61 178.6(5) . . . .
N7 C59 C64 C63 179.7(4) . . . .
N7 C59 C64 C65 4.5(5) . . . .
N7 C66 C67 C68 93.9(3) . . . .
N7 C66 C67 C76 -25.9(4) . . . .
N7 C66 C67 C77 -138.8(3) . . . .
N10 C88 C89 C90 -179.8(7) . . . .
N10 C88 C93 C92 -177.3(5) . . . .
N10 C88 C93 C94 2.1(5) . . . .
N10 C95 C96 C97 94.6(3) . . . .
N10 C95 C96 C105 -26.4(4) . . . .
N10 C95 C96 C106 -137.4(3) . . . .
C1 N1 C8 C7 17.7(4) . . . .
C1 N1 C8 C9 -96.6(4) . . . .
C1 C2 C3 C4 1.8(6) . . . .
C1 C6 C7 C8 5.0(3) . . . .
C1 C6 C7 C11 115.3(3) . . . .
C1 C6 C7 C12 -130.8(3) . . . .
C2 C1 C6 C5 -0.1(5) . . . .
C2 C1 C6 C7 -175.5(3) . . . .
C2 C3 C4 Cl1 176.4(3) . . . .
C2 C3 C4 C5 -2.1(7) . . . .
C3 C4 C5 C6 1.2(7) . . . .
C4 C5 C6 C1 -0.1(6) . . . .
C4 C5 C6 C7 174.3(4) . . . .
C5 C6 C7 C8 -169.9(4) . . . .
C5 C6 C7 C11 -59.7(5) . . . .
C5 C6 C7 C12 54.3(5) . . . .
C6 C1 C2 C3 -0.8(5) . . . .
C6 C7 C8 N1 -13.1(3) . . . .
C6 C7 C8 C9 109.1(3) . . . .
C6 C7 C11 N2 110.3(4) . . . .
C6 C7 C11 C10 -77.1(3) . . . .
C6 C7 C12 C13 -99.6(3) . . . .
C7 C8 C9 C10 -20.7(3) . . . .
C7 C8 C9 C18 -141.1(3) . . . .
C7 C8 C9 C19 106.4(3) . . . .
C7 C12 C13 N2 -20.5(4) . . . .
C8 N1 C1 C2 166.1(4) . . . .
C8 N1 C1 C6 -15.1(4) . . . .
C8 C7 C11 N2 -141.2(3) . . . .
C8 C7 C11 C10 31.4(4) . . . .
C8 C7 C12 C13 134.1(3) . . . .
C8 C9 C10 C11 38.1(3) . . . .
C8 C9 C10 C14 170.1(3) . . . .
C8 C9 C18 O1 70.2(5) . . . .
C8 C9 C18 N3 -110.4(3) . . . .
C8 C9 C19 C20 -64.5(4) . . . .
C8 C9 C19 C24 111.8(3) . . . .
C9 C10 C11 N2 127.2(4) . . . .
C9 C10 C11 C7 -43.8(3) . . . .
C9 C10 C14 C15 172.9(3) . . . .
C9 C10 C14 C16 55.6(5) . . . .
C9 C10 C14 C17 -67.1(4) . . . .
C9 C19 C20 C21 178.4(3) . . . .
C9 C19 C24 N3 1.1(4) . . . .
C9 C19 C24 C23 -178.2(3) . . . .
C10 C9 C18 O1 -45.0(5) . . . .
C10 C9 C18 N3 134.4(3) . . . .
C10 C9 C19 C20 54.6(5) . . . .
C10 C9 C19 C24 -129.0(3) . . . .
C11 N2 C13 C12 12.8(5) . . . .
C11 C7 C8 N1 -127.3(3) . . . .
C11 C7 C8 C9 -5.0(4) . . . .
C11 C7 C12 C13 19.3(4) . . . .
C11 C10 C14 C15 -63.4(4) . . . .
C11 C10 C14 C16 179.3(4) . . . .
C11 C10 C14 C17 56.6(5) . . . .
C12 C7 C8 N1 119.8(3) . . . .
C12 C7 C8 C9 -117.9(3) . . . .
C12 C7 C11 N2 -13.8(4) . . . .
C12 C7 C11 C10 158.8(3) . . . .
C13 N2 C11 C7 0.8(5) . . . .
C13 N2 C11 C10 -169.6(4) . . . .
C14 C10 C11 N2 -7.2(6) . . . .
C14 C10 C11 C7 -178.2(3) . . . .
C18 N3 C24 C19 3.4(4) . . . .
C18 N3 C24 C23 -177.4(4) . . . .
C18 N3 C25 O2 169.0(3) . . . .
C18 N3 C25 O3 -11.6(6) . . . .
C18 C9 C10 C11 156.4(3) . . . .
C18 C9 C10 C14 -71.6(4) . . . .
C18 C9 C19 C20 179.0(3) . . . .
C18 C9 C19 C24 -4.7(4) . . . .
C19 C9 C10 C11 -84.1(3) . . . .
C19 C9 C10 C14 48.0(4) . . . .
C19 C9 C18 O1 -172.8(4) . . . .
C19 C9 C18 N3 6.6(4) . . . .
C19 C20 C21 C22 -1.4(5) . . . .
C20 C19 C24 N3 177.8(3) . . . .
C20 C19 C24 C23 -1.5(5) . . . .
C20 C21 C22 C23 -0.6(6) . . . .
C21 C22 C23 C24 1.5(6) . . . .
C22 C23 C24 N3 -179.6(4) . . . .
C22 C23 C24 C19 -0.5(5) . . . .
C24 N3 C18 O1 173.1(4) . . . .
C24 N3 C18 C9 -6.3(4) . . . .
C24 N3 C25 O2 -15.9(5) . . . .
C24 N3 C25 O3 163.5(4) . . . .
C24 C19 C20 C21 2.4(5) . . . .
C25 O2 C26 C27 -179.8(5) . . . .
C25 O2 C26 C28 64.2(6) . . . .
C25 O2 C26 C29 -61.4(5) . . . .
C25 N3 C18 O1 -11.0(6) . . . .
C25 N3 C18 C9 169.6(3) . . . .
C25 N3 C24 C19 -172.1(3) . . . .
C25 N3 C24 C23 7.1(6) . . . .
C26 O2 C25 O3 0.0(7) . . . .
C26 O2 C25 N3 179.4(4) . . . .
C30 N4 C37 C36 18.7(4) . . . .
C30 N4 C37 C38 -95.5(3) . . . .
C30 C31 C32 C33 0.8(7) . . . .
C30 C35 C36 C37 9.1(4) . . . .
C30 C35 C36 C40 120.7(3) . . . .
C30 C35 C36 C41 -124.4(4) . . . .
C31 C30 C35 C34 -1.3(6) . . . .
C31 C30 C35 C36 -178.5(3) . . . .
C31 C32 C33 Cl2 179.4(4) . . . .
C31 C32 C33 C34 -2.2(8) . . . .
C32 C33 C34 C35 1.9(8) . . . .
C33 C34 C35 C30 -0.1(6) . . . .
C33 C34 C35 C36 176.5(4) . . . .
C34 C35 C36 C37 -167.8(4) . . . .
C34 C35 C36 C40 -56.2(5) . . . .
C34 C35 C36 C41 58.7(6) . . . .
C35 C30 C31 C32 0.9(6) . . . .
C35 C36 C37 N4 -16.2(3) . . . .
C35 C36 C37 C38 106.5(3) . . . .
C35 C36 C40 N5 109.7(4) . . . .
C35 C36 C40 C39 -75.8(3) . . . .
C35 C36 C41 C42 -99.7(4) . . . .
C36 C37 C38 C39 -15.0(3) . . . .
C36 C37 C38 C47 -136.0(3) . . . .
C36 C37 C38 C48 111.5(3) . . . .
C36 C41 C42 N5 -22.7(4) . . . .
C37 N4 C30 C31 167.0(4) . . . .
C37 N4 C30 C35 -13.4(4) . . . .
C37 C36 C40 N5 -141.0(3) . . . .
C37 C36 C40 C39 33.4(4) . . . .
C37 C36 C41 C42 136.6(4) . . . .
C37 C38 C39 C40 33.2(3) . . . .
C37 C38 C39 C43 167.2(3) . . . .
C37 C38 C47 O4 67.7(4) . . . .
C37 C38 C47 N6 -112.7(3) . . . .
C37 C38 C48 C49 -63.0(5) . . . .
C37 C38 C48 C53 114.3(3) . . . .
C38 C39 C40 N5 131.1(4) . . . .
C38 C39 C40 C36 -42.1(3) . . . .
C38 C39 C43 C44 170.0(3) . . . .
C38 C39 C43 C45 51.8(5) . . . .
C38 C39 C43 C46 -70.7(4) . . . .
C38 C48 C49 C50 177.7(4) . . . .
C38 C48 C53 N6 -0.2(4) . . . .
C38 C48 C53 C52 -179.1(3) . . . .
C39 C38 C47 O4 -48.4(4) . . . .
C39 C38 C47 N6 131.2(3) . . . .
C39 C38 C48 C49 56.3(5) . . . .
C39 C38 C48 C53 -126.5(3) . . . .
C40 N5 C42 C41 15.1(5) . . . .
C40 C36 C37 N4 -132.3(3) . . . .
C40 C36 C37 C38 -9.6(3) . . . .
C40 C36 C41 C42 20.8(4) . . . .
C40 C39 C43 C44 -64.2(4) . . . .
C40 C39 C43 C45 177.5(3) . . . .
C40 C39 C43 C46 55.1(5) . . . .
C41 C36 C37 N4 113.9(4) . . . .
C41 C36 C37 C38 -123.4(3) . . . .
C41 C36 C40 N5 -13.9(4) . . . .
C41 C36 C40 C39 160.6(3) . . . .
C42 N5 C40 C36 -0.6(5) . . . .
C42 N5 C40 C39 -173.4(4) . . . .
C43 C39 C40 N5 -4.5(6) . . . .
C43 C39 C40 C36 -177.7(3) . . . .
C47 N6 C53 C48 3.2(4) . . . .
C47 N6 C53 C52 -178.0(3) . . . .
C47 N6 C54 O5 -20.7(5) . . . .
C47 N6 C54 O6 159.4(3) . . . .
C47 C38 C39 C40 152.3(3) . . . .
C47 C38 C39 C43 -73.7(4) . . . .
C47 C38 C48 C49 -179.9(4) . . . .
C47 C38 C48 C53 -2.6(4) . . . .
C48 C38 C39 C40 -89.0(3) . . . .
C48 C38 C39 C43 45.1(4) . . . .
C48 C38 C47 O4 -175.1(3) . . . .
C48 C38 C47 N6 4.5(3) . . . .
C48 C49 C50 C51 0.3(6) . . . .
C49 C48 C53 N6 177.4(3) . . . .
C49 C48 C53 C52 -1.5(5) . . . .
C49 C50 C51 C52 -0.5(7) . . . .
C50 C51 C52 C53 -0.2(6) . . . .
C51 C52 C53 N6 -177.4(3) . . . .
C51 C52 C53 C48 1.3(5) . . . .
C53 N6 C47 O4 174.7(3) . . . .
C53 N6 C47 C38 -4.9(4) . . . .
C53 N6 C54 O5 155.1(3) . . . .
C53 N6 C54 O6 -24.8(5) . . . .
C53 C48 C49 C50 0.7(6) . . . .
C54 O6 C55 C56 178.9(4) . . . .
C54 O6 C55 C57 -60.1(5) . . . .
C54 O6 C55 C58 62.8(4) . . . .
C54 N6 C47 O4 -8.9(5) . . . .
C54 N6 C47 C38 171.6(3) . . . .
C54 N6 C53 C48 -173.0(3) . . . .
C54 N6 C53 C52 5.8(6) . . . .
C55 O6 C54 O5 -0.1(6) . . . .
C55 O6 C54 N6 179.9(3) . . . .
C59 N7 C66 C65 15.0(4) . . . .
C59 N7 C66 C67 -99.5(4) . . . .
C59 C60 C61 C62 2.1(9) . . . .
C59 C64 C65 C66 4.5(4) . . . .
C59 C64 C65 C69 115.2(4) . . . .
C59 C64 C65 C70 -130.2(4) . . . .
C60 C59 C64 C63 -1.7(7) . . . .
C60 C59 C64 C65 -176.9(4) . . . .
C60 C61 C62 Cl3 178.7(5) . . . .
C60 C61 C62 C63 -3.3(12) . . . .
C61 C62 C63 C64 1.9(11) . . . .
C62 C63 C64 C59 0.7(8) . . . .
C62 C63 C64 C65 174.9(5) . . . .
C63 C64 C65 C66 -170.2(5) . . . .
C63 C64 C65 C69 -59.5(6) . . . .
C63 C64 C65 C70 55.2(6) . . . .
C64 C59 C60 C61 0.3(7) . . . .
C64 C65 C66 N7 -11.2(3) . . . .
C64 C65 C66 C67 111.1(3) . . . .
C64 C65 C69 N8 109.7(4) . . . .
C64 C65 C69 C68 -77.7(4) . . . .
C64 C65 C70 C71 -100.0(5) . . . .
C65 C66 C67 C68 -21.4(3) . . . .
C65 C66 C67 C76 -141.3(3) . . . .
C65 C66 C67 C77 105.8(3) . . . .
C65 C70 C71 N8 -20.9(6) . . . .
C66 N7 C59 C60 169.0(4) . . . .
C66 N7 C59 C64 -12.5(4) . . . .
C66 C65 C69 N8 -141.6(4) . . . .
C66 C65 C69 C68 31.0(4) . . . .
C66 C65 C70 C71 135.1(4) . . . .
C66 C67 C68 C69 38.0(3) . . . .
C66 C67 C68 C72 170.2(3) . . . .
C66 C67 C76 O7 69.0(4) . . . .
C66 C67 C76 N9 -111.9(3) . . . .
C66 C67 C77 C78 -63.9(4) . . . .
C66 C67 C77 C82 113.5(3) . . . .
C67 C68 C69 N8 127.7(5) . . . .
C67 C68 C69 C65 -43.4(4) . . . .
C67 C68 C72 C73 53.7(4) . . . .
C67 C68 C72 C74 171.7(3) . . . .
C67 C68 C72 C75 -68.9(4) . . . .
C67 C77 C78 C79 178.3(3) . . . .
C67 C77 C82 N9 0.1(4) . . . .
C67 C77 C82 C81 -178.4(3) . . . .
C68 C67 C76 O7 -46.2(5) . . . .
C68 C67 C76 N9 132.9(3) . . . .
C68 C67 C77 C78 55.6(5) . . . .
C68 C67 C77 C82 -127.0(3) . . . .
C69 N8 C71 C70 12.9(6) . . . .
C69 C65 C66 N7 -126.5(3) . . . .
C69 C65 C66 C67 -4.2(4) . . . .
C69 C65 C70 C71 20.0(5) . . . .
C69 C68 C72 C73 176.7(3) . . . .
C69 C68 C72 C74 -65.3(4) . . . .
C69 C68 C72 C75 54.1(4) . . . .
C70 C65 C66 N7 120.4(4) . . . .
C70 C65 C66 C67 -117.3(3) . . . .
C70 C65 C69 N8 -14.5(5) . . . .
C70 C65 C69 C68 158.1(4) . . . .
C71 N8 C69 C65 1.1(6) . . . .
C71 N8 C69 C68 -169.5(5) . . . .
C72 C68 C69 N8 -6.1(6) . . . .
C72 C68 C69 C65 -177.2(3) . . . .
C76 N9 C82 C77 3.7(4) . . . .
C76 N9 C82 C81 -178.0(4) . . . .
C76 N9 C83 O8 164.4(3) . . . .
C76 N9 C83 O9 -16.3(6) . . . .
C76 C67 C68 C69 156.3(3) . . . .
C76 C67 C68 C72 -71.5(4) . . . .
C76 C67 C77 C78 179.2(3) . . . .
C76 C67 C77 C82 -3.4(3) . . . .
C77 C67 C68 C69 -84.5(3) . . . .
C77 C67 C68 C72 47.7(4) . . . .
C77 C67 C76 O7 -173.6(3) . . . .
C77 C67 C76 N9 5.5(3) . . . .
C77 C78 C79 C80 -0.4(5) . . . .
C78 C77 C82 N9 177.8(3) . . . .
C78 C77 C82 C81 -0.7(5) . . . .
C78 C79 C80 C81 -0.8(6) . . . .
C79 C80 C81 C82 1.2(6) . . . .
C80 C81 C82 N9 -178.6(3) . . . .
C80 C81 C82 C77 -0.4(5) . . . .
C82 N9 C76 O7 173.2(3) . . . .
C82 N9 C76 C67 -5.8(4) . . . .
C82 N9 C83 O8 -17.6(5) . . . .
C82 N9 C83 O9 161.7(4) . . . .
C82 C77 C78 C79 1.2(5) . . . .
C83 O8 C84 C85 -58.1(7) . . . .
C83 O8 C84 C86 -164.8(7) . . . .
C83 O8 C84 C86' 148.7(16) . . . .
C83 O8 C84 C87 77.8(8) . . . .
C83 O8 C84 C87' 48.3(6) . . . .
C83 N9 C76 O7 -8.4(5) . . . .
C83 N9 C76 C67 172.5(3) . . . .
C83 N9 C82 C77 -174.5(3) . . . .
C83 N9 C82 C81 3.8(6) . . . .
C84 O8 C83 O9 -0.3(7) . . . .
C84 O8 C83 N9 178.9(4) . . . .
C88 N10 C95 C94 12.2(4) . . . .
C88 N10 C95 C96 -102.3(3) . . . .
C88 C89 C90 C91 -7.0(15) . . . .
C88 C93 C94 C95 5.1(4) . . . .
C88 C93 C94 C98 116.6(4) . . . .
C88 C93 C94 C99 -128.8(4) . . . .
C89 C88 C93 C92 1.2(8) . . . .
C89 C88 C93 C94 -179.5(4) . . . .
C89 C90 C91 Cl4 160.6(8) . . . .
C89 C90 C91 Cl4' -153.1(9) . . . .
C89 C90 C91 C92 9.2(19) . . . .
C90 C91 C92 C93 -5.8(17) . . . .
C91 C92 C93 C88 0.6(11) . . . .
C91 C92 C93 C94 -178.6(8) . . . .
C92 C93 C94 C95 -175.6(6) . . . .
C92 C93 C94 C98 -64.1(7) . . . .
C92 C93 C94 C99 50.5(7) . . . .
C93 C88 C89 C90 2.1(9) . . . .
C93 C94 C95 N10 -10.0(3) . . . .
C93 C94 C95 C96 112.6(3) . . . .
C93 C94 C98 N11 107.7(4) . . . .
C93 C94 C98 C97 -80.3(3) . . . .
C93 C94 C99 C100 -98.0(4) . . . .
C94 C95 C96 C97 -20.1(3) . . . .
C94 C95 C96 C105 -141.1(3) . . . .
C94 C95 C96 C106 107.9(3) . . . .
C94 C99 C100 N11 -25.2(4) . . . .
C95 N10 C88 C89 172.4(4) . . . .
C95 N10 C88 C93 -9.3(5) . . . .
C95 C94 C98 N11 -142.2(3) . . . .
C95 C94 C98 C97 29.7(4) . . . .
C95 C94 C99 C100 137.6(3) . . . .
C95 C96 C97 C98 36.5(3) . . . .
C95 C96 C97 C101 169.4(3) . . . .
C95 C96 C105 O10 69.4(4) . . . .
C95 C96 C105 N12 -109.0(3) . . . .
C95 C96 C106 C107 -65.2(5) . . . .
C95 C96 C106 C111 109.7(3) . . . .
C96 C97 C98 N11 128.4(4) . . . .
C96 C97 C98 C94 -41.8(3) . . . .
C96 C97 C101 C102 171.0(3) . . . .
C96 C97 C101 C103 -69.2(4) . . . .
C96 C97 C101 C104 54.3(5) . . . .
C96 C106 C107 C108 176.2(4) . . . .
C96 C106 C111 N12 2.2(4) . . . .
C96 C106 C111 C110 -176.4(3) . . . .
C97 C96 C105 O10 -46.6(5) . . . .
C97 C96 C105 N12 135.0(3) . . . .
C97 C96 C106 C107 55.2(5) . . . .
C97 C96 C106 C111 -130.0(3) . . . .
C98 N11 C100 C99 16.6(4) . . . .
C98 C94 C95 N10 -127.1(3) . . . .
C98 C94 C95 C96 -4.6(3) . . . .
C98 C94 C99 C100 23.1(4) . . . .
C98 C97 C101 C102 -64.1(4) . . . .
C98 C97 C101 C103 55.7(5) . . . .
C98 C97 C101 C104 179.2(3) . . . .
C99 C94 C95 N10 120.3(3) . . . .
C99 C94 C95 C96 -117.2(3) . . . .
C99 C94 C98 N11 -15.5(4) . . . .
C99 C94 C98 C97 156.5(3) . . . .
C100 N11 C98 C94 -0.6(4) . . . .
C100 N11 C98 C97 -170.2(4) . . . .
C101 C97 C98 N11 -7.0(6) . . . .
C101 C97 C98 C94 -177.2(3) . . . .
C105 N12 C111 C106 2.7(4) . . . .
C105 N12 C111 C110 -178.8(3) . . . .
C105 N12 C112 O11 158.6(3) . . . .
C105 N12 C112 O12 -21.8(5) . . . .
C105 C96 C97 C98 154.9(3) . . . .
C105 C96 C97 C101 -72.2(4) . . . .
C105 C96 C106 C107 179.4(4) . . . .
C105 C96 C106 C111 -5.8(4) . . . .
C106 C96 C97 C98 -86.5(3) . . . .
C106 C96 C97 C101 46.4(4) . . . .
C106 C96 C105 O10 -174.3(3) . . . .
C106 C96 C105 N12 7.3(3) . . . .
C106 C107 C108 C109 -1.9(6) . . . .
C107 C106 C111 N12 177.7(3) . . . .
C107 C106 C111 C110 -0.9(5) . . . .
C107 C108 C109 C110 1.2(6) . . . .
C108 C109 C110 C111 -0.3(6) . . . .
C109 C110 C111 N12 -178.1(3) . . . .
C109 C110 C111 C106 0.2(5) . . . .
C111 N12 C105 O10 175.1(3) . . . .
C111 N12 C105 C96 -6.5(3) . . . .
C111 N12 C112 O11 -26.1(4) . . . .
C111 N12 C112 O12 153.5(3) . . . .
C111 C106 C107 C108 1.8(6) . . . .
C112 O11 C113 C114 179.8(3) . . . .
C112 O11 C113 C115 64.0(4) . . . .
C112 O11 C113 C116 -60.1(4) . . . .
C112 N12 C105 O10 -8.9(5) . . . .
C112 N12 C105 C96 169.6(3) . . . .
C112 N12 C111 C106 -173.0(3) . . . .
C112 N12 C111 C110 5.5(6) . . . .
C113 O11 C112 O12 -2.8(5) . . . .
C113 O11 C112 N12 176.8(3) . . . .
