#------------------------------------------------------------------------------
#$Date: 2016-03-21 03:18:01 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178429 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/50/4025052.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_4025052
loop_
_publ_author_name
'Masahide Tominaga'
'Hyuma Masu'
'Isao Azumaya'
_publ_contact_author_address
;Faculty of Pharmaceutical Sciences at Kagawa Campus,
Tokushima Bunri University,
1314-1 Shido, Sanuki, Kagawa 769-2193, JAPAN
;
_publ_contact_author_email       azumayai@kph.bunri-u.ac.jp
_publ_contact_author_fax         +81-87-894-0181
_publ_contact_author_name        'Isao Azumaya'
_publ_contact_author_phone       +81-87-894-5111x6308
_publ_section_title
;
Construction and Charge-Transfer Complexation of Adamantane-Based
Macrocycles and a Cage with Aromatic Ring Moieties
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8754
_journal_page_last               8760
_journal_paper_doi               10.1021/jo9018842
_journal_volume                  74
_journal_year                    2009
_chemical_formula_sum            'C103 H106 Cl3 N3 O24'
_chemical_formula_weight         1876.26
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.7490(10)
_cell_angle_beta                 96.5370(10)
_cell_angle_gamma                97.0120(10)
_cell_formula_units_Z            2
_cell_length_a                   11.0982(7)
_cell_length_b                   15.2542(10)
_cell_length_c                   29.0600(19)
_cell_measurement_reflns_used    6679
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.32
_cell_measurement_theta_min      2.23
_cell_volume                     4711.9(5)
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_molecular_graphics    'XSHEL (Bruker AXS,2002)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.851
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0197
_diffrn_reflns_av_sigmaI/netI    0.0472
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            23450
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.26
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    0.175
_exptl_absorpt_correction_T_max  0.9658
_exptl_absorpt_correction_T_min  0.9254
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS Sheldrick 1996
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1976
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.064
_refine_diff_density_min         -1.242
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1220
_refine_ls_number_reflns         18002
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.1128
_refine_ls_R_factor_gt           0.0826
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1375P)²+7.1559P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2370
_refine_ls_wR_factor_ref         0.2641
_reflns_number_gt                12541
_reflns_number_total             18002
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo9018842_si_002.cif
_cod_data_source_block           a0906241mas
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               4025052
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.2427(3) 0.2605(2) 0.24642(15) 0.0393(9) Uani 1 1 d . . .
H1 H -0.3095 0.2197 0.2551 0.047 Uiso 1 1 calc R . .
C2 C -0.2223(3) 0.3533(2) 0.28168(14) 0.0358(8) Uani 1 1 d . . .
H2A H -0.2005 0.3458 0.3144 0.043 Uiso 1 1 calc R . .
H2B H -0.2991 0.3801 0.2805 0.043 Uiso 1 1 calc R . .
C3 C -0.1242(3) 0.2181(2) 0.24836(14) 0.0330(8) Uani 1 1 d . . .
H3A H -0.1385 0.1571 0.2262 0.040 Uiso 1 1 calc R . .
H3B H -0.1001 0.2107 0.2810 0.040 Uiso 1 1 calc R . .
C4 C -0.2802(3) 0.2713(3) 0.19607(15) 0.0429(10) Uani 1 1 d . . .
H4A H -0.2940 0.2111 0.1732 0.052 Uiso 1 1 calc R . .
H4B H -0.3576 0.2973 0.1945 0.052 Uiso 1 1 calc R . .
C5 C -0.1187(3) 0.4178(2) 0.26973(12) 0.0274(7) Uani 1 1 d . . .
C6 C -0.0004(3) 0.3734(2) 0.27064(12) 0.0240(7) Uani 1 1 d . . .
H6A H 0.0245 0.3658 0.3032 0.029 Uiso 1 1 calc R . .
H6B H 0.0667 0.4141 0.2627 0.029 Uiso 1 1 calc R . .
C7 C -0.0198(3) 0.2789(2) 0.23441(12) 0.0269(7) Uani 1 1 d . . .
C8 C -0.0606(3) 0.2917(2) 0.18402(13) 0.0322(8) Uani 1 1 d . . .
H8A H 0.0050 0.3316 0.1748 0.039 Uiso 1 1 calc R . .
H8B H -0.0745 0.2321 0.1607 0.039 Uiso 1 1 calc R . .
C9 C -0.1787(3) 0.3340(2) 0.18299(13) 0.0361(8) Uani 1 1 d . . .
H9 H -0.2037 0.3419 0.1502 0.043 Uiso 1 1 calc R . .
C10 C -0.1554(3) 0.4270(2) 0.21839(13) 0.0337(8) Uani 1 1 d . . .
H10A H -0.2306 0.4558 0.2168 0.040 Uiso 1 1 calc R . .
H10B H -0.0891 0.4669 0.2095 0.040 Uiso 1 1 calc R . .
C11 C -0.0939(3) 0.5108(2) 0.30611(12) 0.0255(7) Uani 1 1 d . . .
C12 C -0.0863(3) 0.5160(2) 0.35494(12) 0.0291(7) Uani 1 1 d . . .
H12 H -0.0966 0.4618 0.3660 0.035 Uiso 1 1 calc R . .
C13 C -0.0636(3) 0.6004(2) 0.38764(12) 0.0273(7) Uani 1 1 d . . .
C14 C -0.0474(3) 0.6807(2) 0.37251(12) 0.0250(7) Uani 1 1 d . . .
C15 C -0.0539(3) 0.6760(2) 0.32390(12) 0.0263(7) Uani 1 1 d . . .
C16 C -0.0772(3) 0.5915(2) 0.29118(12) 0.0267(7) Uani 1 1 d . . .
H16 H -0.0816 0.5891 0.2581 0.032 Uiso 1 1 calc R . .
C17 C -0.0345(4) 0.7548(3) 0.26235(13) 0.0400(9) Uani 1 1 d . . .
H17A H 0.0346 0.7252 0.2519 0.060 Uiso 1 1 calc R . .
H17B H -0.0246 0.8169 0.2578 0.060 Uiso 1 1 calc R . .
H17C H -0.1114 0.7204 0.2435 0.060 Uiso 1 1 calc R . .
C18 C -0.1060(5) 0.5385(3) 0.45399(15) 0.0496(11) Uani 1 1 d . . .
H18A H -0.1890 0.5153 0.4368 0.074 Uiso 1 1 calc R . .
H18B H -0.1101 0.5601 0.4881 0.074 Uiso 1 1 calc R . .
H18C H -0.0555 0.4897 0.4494 0.074 Uiso 1 1 calc R . .
C19 C -0.1093(3) 0.7960(2) 0.43100(12) 0.0275(7) Uani 1 1 d . . .
H19A H -0.1666 0.7435 0.4345 0.033 Uiso 1 1 calc R . .
H19B H -0.1562 0.8323 0.4132 0.033 Uiso 1 1 calc R . .
C20 C -0.0548(3) 0.8515(2) 0.47781(12) 0.0276(7) Uani 1 1 d . . .
C21 C -0.0173(3) 0.8971(2) 0.51729(12) 0.0292(7) Uani 1 1 d . . .
C22 C 0.0238(3) 0.9473(2) 0.56325(12) 0.0291(7) Uani 1 1 d . . .
C23 C 0.0581(3) 0.9868(2) 0.60413(12) 0.0299(7) Uani 1 1 d . . .
C24 C 0.1025(4) 1.0323(2) 0.65415(12) 0.0323(8) Uani 1 1 d . . .
H24A H 0.1764 1.0770 0.6558 0.039 Uiso 1 1 calc R . .
H24B H 0.0388 1.0660 0.6675 0.039 Uiso 1 1 calc R . .
C25 C 0.2288(3) 0.9257(2) 0.66823(12) 0.0276(7) Uani 1 1 d . . .
C26 C 0.3503(3) 0.9656(2) 0.68440(11) 0.0289(7) Uani 1 1 d . . .
C27 C 0.4461(3) 0.9210(2) 0.66882(11) 0.0278(7) Uani 1 1 d . . .
H27 H 0.5288 0.9487 0.6800 0.033 Uiso 1 1 calc R . .
C28 C 0.4207(3) 0.8363(2) 0.63694(12) 0.0262(7) Uani 1 1 d . . .
C29 C 0.2992(3) 0.7954(2) 0.62158(12) 0.0276(7) Uani 1 1 d . . .
H29 H 0.2813 0.7374 0.5999 0.033 Uiso 1 1 calc R . .
C30 C 0.2036(3) 0.8394(2) 0.63795(12) 0.0275(7) Uani 1 1 d . . .
C31 C 0.4932(4) 1.0922(3) 0.73125(14) 0.0433(9) Uani 1 1 d . . .
H31A H 0.5371 1.0519 0.7466 0.065 Uiso 1 1 calc R . .
H31B H 0.4949 1.1501 0.7543 0.065 Uiso 1 1 calc R . .
H31C H 0.5328 1.1033 0.7042 0.065 Uiso 1 1 calc R . .
C32 C 0.0543(3) 0.7232(3) 0.58752(16) 0.0412(9) Uani 1 1 d . . .
H32A H 0.0874 0.7363 0.5595 0.062 Uiso 1 1 calc R . .
H32B H -0.0349 0.7058 0.5799 0.062 Uiso 1 1 calc R . .
H32C H 0.0910 0.6731 0.5967 0.062 Uiso 1 1 calc R . .
C33 C 0.6095(3) 0.6399(3) 0.60329(13) 0.0331(8) Uani 1 1 d . . .
H33 H 0.6010 0.5773 0.6090 0.040 Uiso 1 1 calc R . .
C34 C 0.5111(3) 0.6907(2) 0.62573(13) 0.0308(7) Uani 1 1 d . . .
H34A H 0.5218 0.6949 0.6605 0.037 Uiso 1 1 calc R . .
H34B H 0.4285 0.6566 0.6117 0.037 Uiso 1 1 calc R . .
C35 C 0.5909(3) 0.6332(2) 0.54923(13) 0.0306(7) Uani 1 1 d . . .
H35A H 0.5081 0.5999 0.5350 0.037 Uiso 1 1 calc R . .
H35B H 0.6521 0.5987 0.5343 0.037 Uiso 1 1 calc R . .
C36 C 0.7365(3) 0.6910(3) 0.62589(14) 0.0370(8) Uani 1 1 d . . .
H36A H 0.8003 0.6576 0.6122 0.044 Uiso 1 1 calc R . .
H36B H 0.7475 0.6959 0.6607 0.044 Uiso 1 1 calc R . .
C37 C 0.5219(3) 0.7871(2) 0.61658(12) 0.0260(7) Uani 1 1 d . . .
C38 C 0.5068(3) 0.7800(2) 0.56245(11) 0.0236(6) Uani 1 1 d . . .
H38A H 0.5143 0.8418 0.5566 0.028 Uiso 1 1 calc R . .
H38B H 0.4239 0.7476 0.5477 0.028 Uiso 1 1 calc R . .
C39 C 0.6047(3) 0.7288(2) 0.53896(12) 0.0258(7) Uani 1 1 d . . .
C40 C 0.7333(3) 0.7798(3) 0.56256(12) 0.0303(7) Uani 1 1 d . . .
H40A H 0.7968 0.7473 0.5481 0.036 Uiso 1 1 calc R . .
H40B H 0.7436 0.8417 0.5569 0.036 Uiso 1 1 calc R . .
C41 C 0.7493(3) 0.7859(3) 0.61611(13) 0.0330(8) Uani 1 1 d . . .
H41 H 0.8325 0.8197 0.6309 0.040 Uiso 1 1 calc R . .
C42 C 0.6517(3) 0.8376(2) 0.63808(12) 0.0289(7) Uani 1 1 d . . .
H42A H 0.6608 0.8994 0.6321 0.035 Uiso 1 1 calc R . .
H42B H 0.6636 0.8440 0.6730 0.035 Uiso 1 1 calc R . .
C43 C 0.5866(3) 0.7254(2) 0.48573(12) 0.0265(7) Uani 1 1 d . . .
C44 C 0.5995(3) 0.8075(2) 0.47075(12) 0.0273(7) Uani 1 1 d . . .
H44 H 0.6198 0.8638 0.4938 0.033 Uiso 1 1 calc R . .
C45 C 0.5828(3) 0.8066(2) 0.42244(12) 0.0285(7) Uani 1 1 d . . .
C46 C 0.5540(3) 0.7232(3) 0.38819(12) 0.0303(7) Uani 1 1 d . . .
C47 C 0.5408(3) 0.6429(2) 0.40289(13) 0.0319(8) Uani 1 1 d . . .
C48 C 0.5573(3) 0.6442(2) 0.45125(13) 0.0304(7) Uani 1 1 d . . .
H48 H 0.5483 0.5884 0.4608 0.036 Uiso 1 1 calc R . .
C49 C 0.6259(4) 0.9686(3) 0.43704(14) 0.0433(10) Uani 1 1 d . . .
H49A H 0.5634 0.9787 0.4581 0.065 Uiso 1 1 calc R . .
H49B H 0.6324 1.0163 0.4193 0.065 Uiso 1 1 calc R . .
H49C H 0.7052 0.9704 0.4562 0.065 Uiso 1 1 calc R . .
C50 C 0.5780(4) 0.5288(3) 0.33762(17) 0.0516(11) Uani 1 1 d . . .
H50A H 0.5622 0.5541 0.3097 0.077 Uiso 1 1 calc R . .
H50B H 0.5605 0.4622 0.3278 0.077 Uiso 1 1 calc R . .
H50C H 0.6641 0.5477 0.3520 0.077 Uiso 1 1 calc R . .
C51 C 0.6379(3) 0.7525(3) 0.32088(13) 0.0371(8) Uani 1 1 d . . .
H51A H 0.7132 0.7449 0.3405 0.044 Uiso 1 1 calc R . .
H51B H 0.6410 0.8178 0.3213 0.044 Uiso 1 1 calc R . .
C52 C 0.6308(4) 0.6998(3) 0.27247(14) 0.0373(8) Uani 1 1 d . . .
C53 C 0.6284(4) 0.6540(3) 0.23377(14) 0.0404(9) Uani 1 1 d . . .
C54 C 0.6282(4) 0.5991(3) 0.18969(15) 0.0493(10) Uani 1 1 d . . .
C55 C 0.6286(5) 0.5483(4) 0.15226(18) 0.0633(13) Uani 1 1 d . . .
C56 C 0.6234(7) 0.4846(6) 0.1055(2) 0.099(2) Uani 1 1 d . . .
H56A H 0.6970 0.4995 0.0907 0.119 Uiso 1 1 calc R . .
H56B H 0.6191 0.4213 0.1091 0.119 Uiso 1 1 calc R . .
C57 C 0.4737(4) 0.4220(3) 0.03839(15) 0.0492(10) Uani 1 1 d . . .
C58 C 0.5440(4) 0.3921(3) 0.00285(15) 0.0465(10) Uani 1 1 d . . .
C59 C 0.4915(4) 0.3239(3) -0.03756(14) 0.0428(9) Uani 1 1 d . . .
H59 H 0.5397 0.3039 -0.0617 0.051 Uiso 1 1 calc R . .
C60 C 0.3701(4) 0.2855(3) -0.04247(14) 0.0389(9) Uani 1 1 d . . .
C61 C 0.3011(4) 0.3156(3) -0.00663(14) 0.0416(9) Uani 1 1 d . . .
H61 H 0.2174 0.2898 -0.0097 0.050 Uiso 1 1 calc R . .
C62 C 0.3534(4) 0.3831(3) 0.03360(15) 0.0463(10) Uani 1 1 d . . .
C63 C 0.7405(5) 0.3985(4) -0.02109(19) 0.0647(13) Uani 1 1 d . . .
H63A H 0.7368 0.3332 -0.0231 0.097 Uiso 1 1 calc R . .
H63B H 0.8247 0.4292 -0.0093 0.097 Uiso 1 1 calc R . .
H63C H 0.7148 0.4081 -0.0528 0.097 Uiso 1 1 calc R . .
C64 C 0.1646(5) 0.3868(4) 0.0655(2) 0.0729(16) Uani 1 1 d . . .
H64A H 0.1240 0.4002 0.0366 0.109 Uiso 1 1 calc R . .
H64B H 0.1312 0.4181 0.0933 0.109 Uiso 1 1 calc R . .
H64C H 0.1502 0.3210 0.0628 0.109 Uiso 1 1 calc R . .
C65 C 0.3350(4) 0.1036(3) -0.16357(13) 0.0376(8) Uani 1 1 d . . .
H65 H 0.3940 0.0878 -0.1865 0.045 Uiso 1 1 calc R . .
C66 C 0.3984(4) 0.1823(3) -0.12206(14) 0.0384(9) Uani 1 1 d . . .
H66A H 0.4259 0.2356 -0.1345 0.046 Uiso 1 1 calc R . .
H66B H 0.4716 0.1641 -0.1061 0.046 Uiso 1 1 calc R . .
C67 C 0.2949(4) 0.0208(3) -0.14438(13) 0.0352(8) Uani 1 1 d . . .
H67A H 0.3679 0.0019 -0.1286 0.042 Uiso 1 1 calc R . .
H67B H 0.2551 -0.0303 -0.1712 0.042 Uiso 1 1 calc R . .
C68 C 0.2233(4) 0.1312(3) -0.18925(13) 0.0410(9) Uani 1 1 d . . .
H68A H 0.1830 0.0804 -0.2161 0.049 Uiso 1 1 calc R . .
H68B H 0.2491 0.1842 -0.2022 0.049 Uiso 1 1 calc R . .
C69 C 0.3102(4) 0.2086(3) -0.08564(13) 0.0374(8) Uani 1 1 d . . .
C70 C 0.2692(4) 0.1237(2) -0.06761(12) 0.0331(8) Uani 1 1 d . . .
H70A H 0.2123 0.1389 -0.0442 0.040 Uiso 1 1 calc R . .
H70B H 0.3418 0.1056 -0.0511 0.040 Uiso 1 1 calc R . .
C71 C 0.2047(3) 0.0427(2) -0.10840(12) 0.0311(8) Uani 1 1 d . . .
C72 C 0.0931(4) 0.0725(3) -0.13398(13) 0.0368(8) Uani 1 1 d . . .
H72A H 0.0345 0.0883 -0.1113 0.044 Uiso 1 1 calc R . .
H72B H 0.0508 0.0216 -0.1605 0.044 Uiso 1 1 calc R . .
C73 C 0.1338(4) 0.1554(3) -0.15383(13) 0.0393(9) Uani 1 1 d . . .
H73 H 0.0602 0.1736 -0.1704 0.047 Uiso 1 1 calc R . .
C74 C 0.1967(4) 0.2349(3) -0.11235(14) 0.0398(9) Uani 1 1 d . . .
H74A H 0.1379 0.2516 -0.0899 0.048 Uiso 1 1 calc R . .
H74B H 0.2223 0.2885 -0.1249 0.048 Uiso 1 1 calc R . .
C75 C 0.1702(3) -0.0377(2) -0.08652(12) 0.0316(8) Uani 1 1 d . . .
C76 C 0.0516(4) -0.0615(3) -0.07735(13) 0.0365(8) Uani 1 1 d . . .
H76 H -0.0120 -0.0302 -0.0871 0.044 Uiso 1 1 calc R . .
C77 C 0.0257(3) -0.1300(3) -0.05432(14) 0.0380(8) Uani 1 1 d . . .
C78 C 0.1179(4) -0.1770(2) -0.03962(13) 0.0348(8) Uani 1 1 d . . .
C79 C 0.2364(4) -0.1548(3) -0.04969(13) 0.0370(8) Uani 1 1 d . . .
C80 C 0.2612(4) -0.0857(3) -0.07241(13) 0.0362(8) Uani 1 1 d . . .
H80 H 0.3424 -0.0704 -0.0786 0.043 Uiso 1 1 calc R . .
C81 C -0.1878(4) -0.1161(4) -0.0602(2) 0.0757(18) Uani 1 1 d . . .
H81A H -0.1713 -0.0504 -0.0461 0.114 Uiso 1 1 calc R . .
H81B H -0.2636 -0.1422 -0.0507 0.114 Uiso 1 1 calc R . .
H81C H -0.1969 -0.1271 -0.0950 0.114 Uiso 1 1 calc R . .
C82 C 0.4421(4) -0.1857(4) -0.0455(2) 0.0615(13) Uani 1 1 d . . .
H82A H 0.4407 -0.1938 -0.0800 0.092 Uiso 1 1 calc R . .
H82B H 0.4929 -0.2270 -0.0342 0.092 Uiso 1 1 calc R . .
H82C H 0.4765 -0.1227 -0.0293 0.092 Uiso 1 1 calc R . .
C83 C 0.0662(4) -0.2199(3) 0.02957(14) 0.0423(9) Uani 1 1 d . . .
H83A H 0.0511 -0.2744 0.0425 0.051 Uiso 1 1 calc R . .
H83B H -0.0104 -0.1928 0.0284 0.051 Uiso 1 1 calc R . .
C84 C 0.1634(4) -0.1540(3) 0.06218(14) 0.0408(9) Uani 1 1 d . . .
C85 C 0.2366(4) -0.0980(3) 0.09043(14) 0.0394(9) Uani 1 1 d . . .
C86 C 0.3182(4) -0.0312(3) 0.12312(14) 0.0391(9) Uani 1 1 d . . .
C87 C 0.3855(4) 0.0283(3) 0.15168(15) 0.0400(9) Uani 1 1 d . . .
C88 C 0.4689(3) 0.1032(3) 0.18493(15) 0.0417(9) Uani 1 1 d . . .
H88A H 0.5507 0.0844 0.1900 0.050 Uiso 1 1 calc R . .
H88B H 0.4781 0.1560 0.1703 0.050 Uiso 1 1 calc R . .
C89 C 0.3185(3) 0.1663(2) 0.22865(12) 0.0296(7) Uani 1 1 d . . .
C90 C 0.3111(3) 0.2519(2) 0.22048(13) 0.0308(7) Uani 1 1 d . . .
C91 C 0.2025(3) 0.2874(2) 0.22280(13) 0.0313(8) Uani 1 1 d . . .
H91 H 0.1977 0.3455 0.2165 0.038 Uiso 1 1 calc R . .
C92 C 0.0997(3) 0.2389(2) 0.23430(12) 0.0261(7) Uani 1 1 d . . .
C93 C 0.1082(3) 0.1539(2) 0.24347(12) 0.0287(7) Uani 1 1 d . . .
H93 H 0.0396 0.1206 0.2520 0.034 Uiso 1 1 calc R . .
C94 C 0.2171(3) 0.1173(2) 0.24024(12) 0.0291(7) Uani 1 1 d . . .
C95 C 0.4119(4) 0.3824(3) 0.1996(2) 0.0628(14) Uani 1 1 d . . .
H95A H 0.3503 0.3752 0.1715 0.094 Uiso 1 1 calc R . .
H95B H 0.4924 0.4062 0.1929 0.094 Uiso 1 1 calc R . .
H95C H 0.3896 0.4249 0.2267 0.094 Uiso 1 1 calc R . .
C96 C 0.1404(4) -0.0098(3) 0.26921(18) 0.0492(11) Uani 1 1 d . . .
H96A H 0.1265 0.0310 0.2986 0.074 Uiso 1 1 calc R . .
H96B H 0.1658 -0.0652 0.2764 0.074 Uiso 1 1 calc R . .
H96C H 0.0643 -0.0258 0.2465 0.074 Uiso 1 1 calc R . .
C97 C 0.2534(3) 0.6524(3) 0.34373(14) 0.0412(9) Uani 1 1 d . . .
C98 C 0.2639(3) 0.7456(3) 0.35367(15) 0.0447(10) Uani 1 1 d . . .
H98 H 0.2716 0.7780 0.3295 0.054 Uiso 1 1 calc R . .
C99 C 0.2626(3) 0.7895(3) 0.39992(16) 0.0430(9) Uani 1 1 d . . .
C100 C 0.2496(3) 0.7449(3) 0.43574(14) 0.0379(9) Uani 1 1 d . . .
H100 H 0.2490 0.7770 0.4677 0.046 Uiso 1 1 calc R . .
C101 C 0.2375(3) 0.6508(3) 0.42305(14) 0.0366(8) Uani 1 1 d . . .
C102 C 0.2397(3) 0.6030(3) 0.37725(15) 0.0392(9) Uani 1 1 d . . .
H102 H 0.2321 0.5386 0.3692 0.047 Uiso 1 1 calc R . .
Cl1 Cl 0.2314(2) 0.7962(2) 0.18825(11) 0.1426(10) Uani 1 1 d . . .
Cl2 Cl 0.0755(3) 0.6377(2) 0.13142(12) 0.1661(12) Uani 1 1 d . . .
Cl3 Cl 0.3323(3) 0.6320(3) 0.15463(10) 0.1866(16) Uani 1 1 d . . .
N1 N 0.2599(4) 0.6035(4) 0.29430(15) 0.0668(13) Uani 1 1 d . . .
N2 N 0.2745(4) 0.8908(3) 0.4119(2) 0.0691(12) Uani 1 1 d . . .
N3 N 0.2188(3) 0.5998(3) 0.45984(14) 0.0484(9) Uani 1 1 d . . .
O1 O -0.0132(2) 0.76391(15) 0.40504(8) 0.0298(5) Uani 1 1 d . . .
O2 O -0.0378(2) 0.75742(16) 0.31141(9) 0.0351(6) Uani 1 1 d . . .
O3 O -0.0530(3) 0.61154(17) 0.43624(8) 0.0367(6) Uani 1 1 d . . .
O4 O 0.1325(2) 0.97024(17) 0.68287(8) 0.0320(5) Uani 1 1 d . . .
O5 O 0.3687(2) 1.05048(17) 0.71471(9) 0.0362(6) Uani 1 1 d . . .
O6 O 0.0827(2) 0.80173(16) 0.62581(9) 0.0332(6) Uani 1 1 d . . .
O7 O 0.5312(2) 0.72114(18) 0.34006(8) 0.0338(6) Uani 1 1 d . . .
O8 O 0.5918(3) 0.88165(17) 0.40423(9) 0.0397(6) Uani 1 1 d . . .
O9 O 0.5023(3) 0.56047(18) 0.37104(10) 0.0461(7) Uani 1 1 d . . .
O10 O 0.5176(3) 0.4949(2) 0.07754(11) 0.0617(9) Uani 1 1 d . . .
O11 O 0.6621(3) 0.4341(2) 0.01028(12) 0.0596(8) Uani 1 1 d . . .
O12 O 0.2927(3) 0.4172(2) 0.07087(11) 0.0618(9) Uani 1 1 d . . .
O13 O 0.0937(3) -0.24749(17) -0.01793(9) 0.0401(6) Uani 1 1 d . . .
O14 O -0.0882(3) -0.1575(2) -0.04368(12) 0.0524(8) Uani 1 1 d . . .
O15 O 0.3202(3) -0.2054(2) -0.03556(11) 0.0510(8) Uani 1 1 d . . .
O16 O 0.4282(2) 0.13106(17) 0.23027(9) 0.0365(6) Uani 1 1 d . . .
O17 O 0.4167(2) 0.29648(18) 0.21074(11) 0.0451(7) Uani 1 1 d . . .
O18 O 0.2341(2) 0.03473(16) 0.24898(10) 0.0368(6) Uani 1 1 d . . .
O19 O 0.2665(3) 0.5225(3) 0.28697(15) 0.0819(13) Uani 1 1 d . . .
O20 O 0.2580(5) 0.6491(4) 0.26464(15) 0.1105(18) Uani 1 1 d . . .
O21 O 0.2660(5) 0.9273(3) 0.3785(2) 0.1058(16) Uani 1 1 d . . .
O22 O 0.2912(5) 0.9290(3) 0.45367(18) 0.0918(14) Uani 1 1 d . . .
O23 O 0.2250(3) 0.6429(3) 0.50085(12) 0.0641(9) Uani 1 1 d . . .
O24 O 0.1964(4) 0.5169(3) 0.44629(15) 0.0728(11) Uani 1 1 d . . .
C103 C 0.2002(12) 0.6691(11) 0.1668(5) 0.073(5) Uani 0.46(2) 1 d P A 1
H103 H 0.1831 0.6473 0.1958 0.088 Uiso 0.46(2) 1 calc PR A 1
C104 C 0.248(2) 0.7161(9) 0.1504(4) 0.122(8) Uani 0.54(2) 1 d P A 2
H104 H 0.2680 0.7393 0.1221 0.147 Uiso 0.54(2) 1 calc PR A 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'
O O 0.0106 0.0060 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 C1 C2 109.7(3) . . ?
C4 C1 C3 109.6(3) . . ?
C2 C1 C3 109.8(3) . . ?
C4 C1 H1 109.2 . . ?
C2 C1 H1 109.2 . . ?
C3 C1 H1 109.2 . . ?
C1 C2 C5 110.7(3) . . ?
C1 C2 H2A 109.5 . . ?
C5 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C5 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
C1 C3 C7 110.4(3) . . ?
C1 C3 H3A 109.6 . . ?
C7 C3 H3A 109.6 . . ?
C1 C3 H3B 109.6 . . ?
C7 C3 H3B 109.6 . . ?
H3A C3 H3B 108.1 . . ?
C9 C4 C1 109.2(3) . . ?
C9 C4 H4A 109.8 . . ?
C1 C4 H4A 109.8 . . ?
C9 C4 H4B 109.8 . . ?
C1 C4 H4B 109.8 . . ?
H4A C4 H4B 108.3 . . ?
C2 C5 C10 107.9(3) . . ?
C2 C5 C11 111.3(3) . . ?
C10 C5 C11 112.0(3) . . ?
C2 C5 C6 108.6(3) . . ?
C10 C5 C6 107.7(3) . . ?
C11 C5 C6 109.2(3) . . ?
C5 C6 C7 111.5(3) . . ?
C5 C6 H6A 109.3 . . ?
C7 C6 H6A 109.3 . . ?
C5 C6 H6B 109.3 . . ?
C7 C6 H6B 109.3 . . ?
H6A C6 H6B 108.0 . . ?
C92 C7 C3 112.9(3) . . ?
C92 C7 C8 108.7(3) . . ?
C3 C7 C8 108.7(3) . . ?
C92 C7 C6 110.4(3) . . ?
C3 C7 C6 107.3(3) . . ?
C8 C7 C6 108.7(3) . . ?
C9 C8 C7 110.3(3) . . ?
C9 C8 H8A 109.6 . . ?
C7 C8 H8A 109.6 . . ?
C9 C8 H8B 109.6 . . ?
C7 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
C4 C9 C8 109.4(3) . . ?
C4 C9 C10 110.4(3) . . ?
C8 C9 C10 109.2(3) . . ?
C4 C9 H9 109.3 . . ?
C8 C9 H9 109.3 . . ?
C10 C9 H9 109.3 . . ?
C9 C10 C5 111.0(3) . . ?
C9 C10 H10A 109.4 . . ?
C5 C10 H10A 109.4 . . ?
C9 C10 H10B 109.4 . . ?
C5 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
C16 C11 C12 118.3(3) . . ?
C16 C11 C5 121.0(3) . . ?
C12 C11 C5 120.7(3) . . ?
C11 C12 C13 120.4(3) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
O3 C13 C14 114.8(3) . . ?
O3 C13 C12 124.1(3) . . ?
C14 C13 C12 121.1(3) . . ?
O1 C14 C13 121.0(3) . . ?
O1 C14 C15 119.8(3) . . ?
C13 C14 C15 118.9(3) . . ?
O2 C15 C14 115.9(3) . . ?
O2 C15 C16 124.1(3) . . ?
C14 C15 C16 120.0(3) . . ?
C11 C16 C15 121.4(3) . . ?
C11 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
O2 C17 H17A 109.5 . . ?
O2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O3 C18 H18A 109.5 . . ?
O3 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O3 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O1 C19 C20 109.3(3) . . ?
O1 C19 H19A 109.8 . . ?
C20 C19 H19A 109.8 . . ?
O1 C19 H19B 109.8 . . ?
C20 C19 H19B 109.8 . . ?
H19A C19 H19B 108.3 . . ?
C21 C20 C19 175.7(4) . . ?
C20 C21 C22 178.1(4) . . ?
C23 C22 C21 176.5(4) . . ?
C22 C23 C24 177.9(4) . . ?
O4 C24 C23 113.1(3) . . ?
O4 C24 H24A 109.0 . . ?
C23 C24 H24A 109.0 . . ?
O4 C24 H24B 109.0 . . ?
C23 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?
C30 C25 O4 119.7(3) . . ?
C30 C25 C26 119.4(3) . . ?
O4 C25 C26 120.9(3) . . ?
O5 C26 C25 116.4(3) . . ?
O5 C26 C27 123.1(3) . . ?
C25 C26 C27 120.4(3) . . ?
C28 C27 C26 120.1(3) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C29 119.5(3) . . ?
C27 C28 C37 122.1(3) . . ?
C29 C28 C37 118.3(3) . . ?
C28 C29 C30 120.3(3) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
O6 C30 C25 116.5(3) . . ?
O6 C30 C29 123.3(3) . . ?
C25 C30 C29 120.2(3) . . ?
O5 C31 H31A 109.5 . . ?
O5 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O5 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O6 C32 H32A 109.5 . . ?
O6 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O6 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C36 C33 C34 109.6(3) . . ?
C36 C33 C35 110.2(3) . . ?
C34 C33 C35 108.9(3) . . ?
C36 C33 H33 109.4 . . ?
C34 C33 H33 109.4 . . ?
C35 C33 H33 109.4 . . ?
C33 C34 C37 110.0(3) . . ?
C33 C34 H34A 109.7 . . ?
C37 C34 H34A 109.7 . . ?
C33 C34 H34B 109.7 . . ?
C37 C34 H34B 109.7 . . ?
H34A C34 H34B 108.2 . . ?
C33 C35 C39 110.9(3) . . ?
C33 C35 H35A 109.5 . . ?
C39 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C39 C35 H35B 109.5 . . ?
H35A C35 H35B 108.1 . . ?
C33 C36 C41 108.9(3) . . ?
C33 C36 H36A 109.9 . . ?
C41 C36 H36A 109.9 . . ?
C33 C36 H36B 109.9 . . ?
C41 C36 H36B 109.9 . . ?
H36A C36 H36B 108.3 . . ?
C28 C37 C42 112.9(3) . . ?
C28 C37 C38 108.3(3) . . ?
C42 C37 C38 107.7(3) . . ?
C28 C37 C34 110.1(3) . . ?
C42 C37 C34 108.3(3) . . ?
C38 C37 C34 109.4(3) . . ?
C37 C38 C39 111.4(3) . . ?
C37 C38 H38A 109.4 . . ?
C39 C38 H38A 109.4 . . ?
C37 C38 H38B 109.4 . . ?
C39 C38 H38B 109.4 . . ?
H38A C38 H38B 108.0 . . ?
C43 C39 C35 112.6(3) . . ?
C43 C39 C40 110.3(3) . . ?
C35 C39 C40 108.3(3) . . ?
C43 C39 C38 109.0(3) . . ?
C35 C39 C38 107.8(3) . . ?
C40 C39 C38 108.8(3) . . ?
C41 C40 C39 110.2(3) . . ?
C41 C40 H40A 109.6 . . ?
C39 C40 H40A 109.6 . . ?
C41 C40 H40B 109.6 . . ?
C39 C40 H40B 109.6 . . ?
H40A C40 H40B 108.1 . . ?
C40 C41 C36 110.7(3) . . ?
C40 C41 C42 109.1(3) . . ?
C36 C41 C42 109.6(3) . . ?
C40 C41 H41 109.1 . . ?
C36 C41 H41 109.1 . . ?
C42 C41 H41 109.1 . . ?
C41 C42 C37 110.7(3) . . ?
C41 C42 H42A 109.5 . . ?
C37 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C37 C42 H42B 109.5 . . ?
H42A C42 H42B 108.1 . . ?
C48 C43 C44 118.5(3) . . ?
C48 C43 C39 122.4(3) . . ?
C44 C43 C39 119.2(3) . . ?
C45 C44 C43 120.5(3) . . ?
C45 C44 H44 119.7 . . ?
C43 C44 H44 119.7 . . ?
O8 C45 C44 125.3(3) . . ?
O8 C45 C46 114.9(3) . . ?
C44 C45 C46 119.8(3) . . ?
C47 C46 O7 119.7(3) . . ?
C47 C46 C45 119.6(3) . . ?
O7 C46 C45 120.6(3) . . ?
O9 C47 C46 121.6(3) . . ?
O9 C47 C48 117.8(3) . . ?
C46 C47 C48 120.4(3) . . ?
C43 C48 C47 121.3(3) . . ?
C43 C48 H48 119.4 . . ?
C47 C48 H48 119.4 . . ?
O8 C49 H49A 109.5 . . ?
O8 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
O8 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O9 C50 H50A 109.5 . . ?
O9 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
O9 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O7 C51 C52 108.5(3) . . ?
O7 C51 H51A 110.0 . . ?
C52 C51 H51A 110.0 . . ?
O7 C51 H51B 110.0 . . ?
C52 C51 H51B 110.0 . . ?
H51A C51 H51B 108.4 . . ?
C53 C52 C51 176.8(4) . . ?
C52 C53 C54 178.0(5) . . ?
C55 C54 C53 177.1(5) . . ?
C54 C55 C56 177.6(6) . . ?
O10 C56 C55 105.9(5) . . ?
O10 C56 H56A 110.5 . . ?
C55 C56 H56A 110.5 . . ?
O10 C56 H56B 110.5 . . ?
C55 C56 H56B 110.5 . . ?
H56A C56 H56B 108.7 . . ?
C62 C57 C58 119.4(4) . . ?
C62 C57 O10 117.6(4) . . ?
C58 C57 O10 122.8(4) . . ?
O11 C58 C57 115.7(4) . . ?
O11 C58 C59 124.1(4) . . ?
C57 C58 C59 120.1(4) . . ?
C60 C59 C58 120.3(4) . . ?
C60 C59 H59 119.8 . . ?
C58 C59 H59 119.8 . . ?
C59 C60 C61 119.0(4) . . ?
C59 C60 C69 121.9(4) . . ?
C61 C60 C69 119.1(4) . . ?
C62 C61 C60 120.7(4) . . ?
C62 C61 H61 119.6 . . ?
C60 C61 H61 119.6 . . ?
C57 C62 O12 114.6(4) . . ?
C57 C62 C61 120.5(4) . . ?
O12 C62 C61 124.9(4) . . ?
O11 C63 H63A 109.5 . . ?
O11 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
O11 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
O12 C64 H64A 109.5 . . ?
O12 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
O12 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C68 C65 C67 109.7(3) . . ?
C68 C65 C66 110.2(3) . . ?
C67 C65 C66 109.4(3) . . ?
C68 C65 H65 109.2 . . ?
C67 C65 H65 109.2 . . ?
C66 C65 H65 109.2 . . ?
C65 C66 C69 110.8(3) . . ?
C65 C66 H66A 109.5 . . ?
C69 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C69 C66 H66B 109.5 . . ?
H66A C66 H66B 108.1 . . ?
C65 C67 C71 110.8(3) . . ?
C65 C67 H67A 109.5 . . ?
C71 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C71 C67 H67B 109.5 . . ?
H67A C67 H67B 108.1 . . ?
C65 C68 C73 108.8(3) . . ?
C65 C68 H68A 109.9 . . ?
C73 C68 H68A 109.9 . . ?
C65 C68 H68B 109.9 . . ?
C73 C68 H68B 109.9 . . ?
H68A C68 H68B 108.3 . . ?
C60 C69 C70 108.4(3) . . ?
C60 C69 C66 113.0(3) . . ?
C70 C69 C66 107.6(3) . . ?
C60 C69 C74 111.3(3) . . ?
C70 C69 C74 108.7(3) . . ?
C66 C69 C74 107.6(3) . . ?
C69 C70 C71 112.5(3) . . ?
C69 C70 H70A 109.1 . . ?
C71 C70 H70A 109.1 . . ?
C69 C70 H70B 109.1 . . ?
C71 C70 H70B 109.1 . . ?
H70A C70 H70B 107.8 . . ?
C75 C71 C72 113.2(3) . . ?
C75 C71 C67 111.4(3) . . ?
C72 C71 C67 108.0(3) . . ?
C75 C71 C70 107.8(3) . . ?
C72 C71 C70 108.3(3) . . ?
C67 C71 C70 108.0(3) . . ?
C71 C72 C73 110.6(3) . . ?
C71 C72 H72A 109.5 . . ?
C73 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C73 C72 H72B 109.5 . . ?
H72A C72 H72B 108.1 . . ?
C68 C73 C74 109.6(3) . . ?
C68 C73 C72 109.8(3) . . ?
C74 C73 C72 109.2(3) . . ?
C68 C73 H73 109.4 . . ?
C74 C73 H73 109.4 . . ?
C72 C73 H73 109.4 . . ?
C73 C74 C69 110.7(3) . . ?
C73 C74 H74A 109.5 . . ?
C69 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C69 C74 H74B 109.5 . . ?
H74A C74 H74B 108.1 . . ?
C76 C75 C80 118.3(3) . . ?
C76 C75 C71 122.1(3) . . ?
C80 C75 C71 119.4(3) . . ?
C77 C76 C75 120.6(3) . . ?
C77 C76 H76 119.7 . . ?
C75 C76 H76 119.7 . . ?
O14 C77 C76 124.6(3) . . ?
O14 C77 C78 114.7(3) . . ?
C76 C77 C78 120.8(4) . . ?
O13 C78 C79 119.2(3) . . ?
O13 C78 C77 121.9(3) . . ?
C79 C78 C77 118.8(3) . . ?
O15 C79 C80 124.8(4) . . ?
O15 C79 C78 115.4(3) . . ?
C80 C79 C78 119.8(3) . . ?
C79 C80 C75 121.6(4) . . ?
C79 C80 H80 119.2 . . ?
C75 C80 H80 119.2 . . ?
O14 C81 H81A 109.5 . . ?
O14 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
O14 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
O15 C82 H82A 109.5 . . ?
O15 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
O15 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
O13 C83 C84 114.0(3) . . ?
O13 C83 H83A 108.8 . . ?
C84 C83 H83A 108.8 . . ?
O13 C83 H83B 108.8 . . ?
C84 C83 H83B 108.8 . . ?
H83A C83 H83B 107.7 . . ?
C85 C84 C83 175.6(4) . . ?
C84 C85 C86 178.0(4) . . ?
C87 C86 C85 177.7(4) . . ?
C86 C87 C88 177.4(5) . . ?
O16 C88 C87 113.7(3) . . ?
O16 C88 H88A 108.8 . . ?
C87 C88 H88A 108.8 . . ?
O16 C88 H88B 108.8 . . ?
C87 C88 H88B 108.8 . . ?
H88A C88 H88B 107.7 . . ?
C90 C89 C94 119.7(3) . . ?
C90 C89 O16 121.9(3) . . ?
C94 C89 O16 118.1(3) . . ?
O17 C90 C91 124.2(3) . . ?
O17 C90 C89 115.7(3) . . ?
C91 C90 C89 120.1(3) . . ?
C90 C91 C92 120.8(3) . . ?
C90 C91 H91 119.6 . . ?
C92 C91 H91 119.6 . . ?
C93 C92 C91 118.9(3) . . ?
C93 C92 C7 122.1(3) . . ?
C91 C92 C7 119.0(3) . . ?
C92 C93 C94 120.3(3) . . ?
C92 C93 H93 119.8 . . ?
C94 C93 H93 119.8 . . ?
O18 C94 C89 115.5(3) . . ?
O18 C94 C93 124.3(3) . . ?
C89 C94 C93 120.2(3) . . ?
O17 C95 H95A 109.5 . . ?
O17 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
O17 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
O18 C96 H96A 109.5 . . ?
O18 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
O18 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C102 C97 C98 123.4(4) . . ?
C102 C97 N1 118.6(4) . . ?
C98 C97 N1 118.0(4) . . ?
C99 C98 C97 116.9(4) . . ?
C99 C98 H98 121.5 . . ?
C97 C98 H98 121.5 . . ?
C98 C99 C100 123.2(4) . . ?
C98 C99 N2 118.2(4) . . ?
C100 C99 N2 118.6(4) . . ?
C99 C100 C101 116.8(4) . . ?
C99 C100 H100 121.6 . . ?
C101 C100 H100 121.6 . . ?
C102 C101 C100 122.6(4) . . ?
C102 C101 N3 118.6(4) . . ?
C100 C101 N3 118.8(4) . . ?
C97 C102 C101 117.0(4) . . ?
C97 C102 H102 121.5 . . ?
C101 C102 H102 121.5 . . ?
C104 Cl1 C103 34.6(6) . . ?
C103 Cl2 C104 30.3(6) . . ?
C103 Cl3 C104 36.9(7) . . ?
O19 N1 O20 126.3(5) . . ?
O19 N1 C97 117.6(5) . . ?
O20 N1 C97 116.0(5) . . ?
O22 N2 O21 126.1(5) . . ?
O22 N2 C99 117.1(5) . . ?
O21 N2 C99 116.9(5) . . ?
O23 N3 O24 125.3(4) . . ?
O23 N3 C101 118.0(4) . . ?
O24 N3 C101 116.7(4) . . ?
C14 O1 C19 114.8(2) . . ?
C15 O2 C17 117.2(3) . . ?
C13 O3 C18 117.9(3) . . ?
C25 O4 C24 111.9(3) . . ?
C26 O5 C31 116.8(3) . . ?
C30 O6 C32 116.6(3) . . ?
C46 O7 C51 113.7(3) . . ?
C45 O8 C49 117.8(3) . . ?
C47 O9 C50 118.8(3) . . ?
C56 O10 C57 114.7(4) . . ?
C58 O11 C63 117.7(4) . . ?
C62 O12 C64 117.1(4) . . ?
C78 O13 C83 114.1(3) . . ?
C77 O14 C81 117.5(3) . . ?
C79 O15 C82 117.3(3) . . ?
C89 O16 C88 114.8(3) . . ?
C90 O17 C95 117.7(3) . . ?
C94 O18 C96 116.9(3) . . ?
Cl2 C103 Cl3 123.2(8) . . ?
Cl2 C103 Cl1 110.8(7) . . ?
Cl3 C103 Cl1 108.4(9) . . ?
Cl2 C103 H103 104.2 . . ?
Cl3 C103 H103 104.2 . . ?
Cl1 C103 H103 104.2 . . ?
Cl1 C104 Cl3 129.2(10) . . ?
Cl1 C104 Cl2 104.8(11) . . ?
Cl3 C104 Cl2 98.6(7) . . ?
Cl1 C104 H104 107.4 . . ?
Cl3 C104 H104 107.4 . . ?
Cl2 C104 H104 107.4 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C4 1.525(6) . ?
C1 C2 1.528(5) . ?
C1 C3 1.536(5) . ?
C1 H1 1.0000 . ?
C2 C5 1.542(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C7 1.542(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C9 1.524(6) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C10 1.543(5) . ?
C5 C11 1.543(4) . ?
C5 C6 1.549(4) . ?
C6 C7 1.561(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C92 1.527(4) . ?
C7 C8 1.544(5) . ?
C8 C9 1.531(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.531(5) . ?
C9 H9 1.0000 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C16 1.391(5) . ?
C11 C12 1.396(5) . ?
C12 C13 1.397(5) . ?
C12 H12 0.9500 . ?
C13 O3 1.374(4) . ?
C13 C14 1.388(5) . ?
C14 O1 1.386(4) . ?
C14 C15 1.392(5) . ?
C15 O2 1.365(4) . ?
C15 C16 1.399(5) . ?
C16 H16 0.9500 . ?
C17 O2 1.422(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 O3 1.420(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 O1 1.446(4) . ?
C19 C20 1.454(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.201(5) . ?
C21 C22 1.379(5) . ?
C22 C23 1.202(5) . ?
C23 C24 1.465(5) . ?
C24 O4 1.437(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C30 1.388(5) . ?
C25 O4 1.392(4) . ?
C25 C26 1.393(5) . ?
C26 O5 1.373(4) . ?
C26 C27 1.395(5) . ?
C27 C28 1.390(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.393(5) . ?
C28 C37 1.528(4) . ?
C29 C30 1.397(5) . ?
C29 H29 0.9500 . ?
C30 O6 1.367(4) . ?
C31 O5 1.429(5) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 O6 1.419(5) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C36 1.524(5) . ?
C33 C34 1.537(5) . ?
C33 C35 1.540(5) . ?
C33 H33 1.0000 . ?
C34 C37 1.545(5) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C39 1.544(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C41 1.529(5) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C42 1.540(5) . ?
C37 C38 1.541(4) . ?
C38 C39 1.548(4) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C43 1.526(5) . ?
C39 C40 1.544(5) . ?
C40 C41 1.527(5) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.532(5) . ?
C41 H41 1.0000 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C48 1.387(5) . ?
C43 C44 1.411(5) . ?
C44 C45 1.392(5) . ?
C44 H44 0.9500 . ?
C45 O8 1.360(4) . ?
C45 C46 1.408(5) . ?
C46 C47 1.380(5) . ?
C46 O7 1.385(4) . ?
C47 O9 1.374(4) . ?
C47 C48 1.392(5) . ?
C48 H48 0.9500 . ?
C49 O8 1.431(5) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 O9 1.399(5) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 O7 1.438(4) . ?
C51 C52 1.446(5) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.181(5) . ?
C53 C54 1.366(6) . ?
C54 C55 1.189(6) . ?
C55 C56 1.477(7) . ?
C56 O10 1.396(7) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C62 1.372(6) . ?
C57 C58 1.395(6) . ?
C57 O10 1.397(5) . ?
C58 O11 1.358(5) . ?
C58 C59 1.400(6) . ?
C59 C60 1.381(6) . ?
C59 H59 0.9500 . ?
C60 C61 1.392(6) . ?
C60 C69 1.537(5) . ?
C61 C62 1.389(6) . ?
C61 H61 0.9500 . ?
C62 O12 1.379(5) . ?
C63 O11 1.400(6) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 O12 1.421(6) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C68 1.524(6) . ?
C65 C67 1.528(5) . ?
C65 C66 1.534(5) . ?
C65 H65 1.0000 . ?
C66 C69 1.544(5) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C71 1.540(5) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 C73 1.529(5) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 C70 1.539(5) . ?
C69 C74 1.545(6) . ?
C70 C71 1.546(5) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C75 1.529(5) . ?
C71 C72 1.540(5) . ?
C72 C73 1.542(5) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.539(6) . ?
C73 H73 1.0000 . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C76 1.393(5) . ?
C75 C80 1.394(5) . ?
C76 C77 1.379(5) . ?
C76 H76 0.9500 . ?
C77 O14 1.374(5) . ?
C77 C78 1.399(5) . ?
C78 O13 1.376(4) . ?
C78 C79 1.397(6) . ?
C79 O15 1.364(5) . ?
C79 C80 1.378(5) . ?
C80 H80 0.9500 . ?
C81 O14 1.427(5) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 O15 1.426(5) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 O13 1.431(5) . ?
C83 C84 1.468(6) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 C85 1.197(6) . ?
C85 C86 1.383(6) . ?
C86 C87 1.196(6) . ?
C87 C88 1.466(6) . ?
C88 O16 1.434(5) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 C90 1.389(5) . ?
C89 C94 1.389(5) . ?
C89 O16 1.390(4) . ?
C90 O17 1.371(4) . ?
C90 C91 1.383(5) . ?
C91 C92 1.397(5) . ?
C91 H91 0.9500 . ?
C92 C93 1.392(5) . ?
C93 C94 1.395(5) . ?
C93 H93 0.9500 . ?
C94 O18 1.370(4) . ?
C95 O17 1.423(5) . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 O18 1.425(5) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 C102 1.367(6) . ?
C97 C98 1.375(6) . ?
C97 N1 1.479(6) . ?
C98 C99 1.365(6) . ?
C98 H98 0.9500 . ?
C99 C100 1.375(6) . ?
C99 N2 1.493(6) . ?
C100 C101 1.386(6) . ?
C100 H100 0.9500 . ?
C101 C102 1.374(6) . ?
C101 N3 1.473(5) . ?
C102 H102 0.9500 . ?
Cl1 C104 1.498(11) . ?
Cl1 C103 1.877(17) . ?
Cl2 C103 1.581(13) . ?
Cl2 C104 2.07(2) . ?
Cl3 C103 1.681(12) . ?
Cl3 C104 1.696(17) . ?
N1 O19 1.220(6) . ?
N1 O20 1.221(7) . ?
N2 O22 1.207(6) . ?
N2 O21 1.222(6) . ?
N3 O23 1.217(5) . ?
N3 O24 1.224(5) . ?
C103 H103 1.0000 . ?
C104 H104 1.0000 . ?
