#------------------------------------------------------------------------------
#$Date: 2022-02-04 21:16:13 +0200 (Fri, 04 Feb 2022) $
#$Revision: 272594 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/59/1565917.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_1565917
loop_
_publ_author_name
'Chen, Qiong'
'Lei, Ye'
'Wu, Guangcheng'
'Li, Qing'
'Pan, Yuanjiang'
'Li, Hao'
_publ_section_title
;
 Ultramacrocyclization in water via external templation
;
_journal_issue                   3
_journal_name_full               'Chemical Science'
_journal_page_first              798
_journal_page_last               803
_journal_paper_doi               10.1039/D1SC06236K
_journal_volume                  13
_journal_year                    2022
_chemical_formula_moiety
'2(Cl), C48 H46 N32 O16, C54 H52 N6 O7, 2(H2 O)'
_chemical_formula_sum            'C102 H102 Cl2 N38 O25'
_chemical_formula_weight         2331.11
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc28bvq6
_audit_creation_date             2021-05-19
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-07-12 deposited with the CCDC.	2021-12-20 downloaded from the CCDC.
;
_cell_angle_alpha                107.441(3)
_cell_angle_beta                 93.266(3)
_cell_angle_gamma                104.627(3)
_cell_formula_units_Z            2
_cell_length_a                   14.5032(6)
_cell_length_b                   23.2785(10)
_cell_length_c                   23.8851(11)
_cell_measurement_reflns_used    9941
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      54.79
_cell_measurement_theta_min      2.85
_cell_volume                     7366.6(6)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      173.02
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0745
_diffrn_reflns_av_unetI/netI     0.0833
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            93616
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         55.148
_diffrn_reflns_theta_min         2.845
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.629
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.5498
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1332 before and 0.0887 after correction. The Ratio of minimum to maximum transmission is 0.7323. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.051
_exptl_crystal_description       block
_exptl_crystal_F_000             2428
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.864
_refine_diff_density_min         -0.930
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1498
_refine_ls_number_reflns         27956
_refine_ls_number_restraints     76
_refine_ls_restrained_S_all      1.164
_refine_ls_R_factor_all          0.2159
_refine_ls_R_factor_gt           0.1686
_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)+(0.0500P)²+50.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3688
_refine_ls_wR_factor_ref         0.3908
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15909
_reflns_number_total             27956
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc06236k2.cif
_cod_data_source_block           210519cq_114c_0m
_cod_depositor_comments
'Adding full bibliography for 1565914--1565917.cif.'
_cod_database_code               1565917
_shelx_shelxl_version_number     2016/6
_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.
;
_shelx_estimated_absorpt_t_max   0.969
_shelx_estimated_absorpt_t_min   0.963
_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 O(H,H) groups
2. Restrained distances
 O21-C100 = C101-C100 = O22-C101 = O22-C102 = O20-C85 = O20-C84 = C84-C83 =
 O19-C83 = O19-C82
 1.5 with sigma of 0.02
 H24D-H60A
 2.1 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C77 \\sim C87 \\sim C86 \\sim C80 \\sim C79 \\sim C78: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C83) \\sim Ueq, Uanis(C84) \\sim Ueq, Uanis(C85) \\sim Ueq, Uanis(O19)
\\sim Ueq, Uanis(O20) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
4.a Free rotating group:
 O23(H23A,H23B), O24(H24C,H24D)
4.b Ternary CH refined with riding coordinates:
 C2(H2), C4(H4), C7(H7), C10(H10), C16(H16), C18(H18), C20(H20), C21(H21),
 C28(H28), C30(H30), C34(H34), C35(H35), C42(H42), C44(H44), C48(H48), C49(H49)
4.c Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C9(H9A,H9B), C11(H11A,H11B), C14(H14A,H14B), C24(H24A,H24B),
 C26(H26A,H26B), C31(H31A,H31B), C33(H33A,H33B), C36(H36A,H36B), C39(H39A,H39B),
  C41(H41A,H41B), C45(H45A,H45B), C47(H47A,H47B), C50(H50A,H50B), C60(H60A,
 H60B), C65(H65A,H65B), C81(H81A,H81B), C82(H82A,H82B), C83(H83A,H83B),
 C84(H84A,H84B), C85(H85A,H85B), C100(H10A,H10B), C101(H10C,H10D), C102(H10E,
 H10F)
4.d Aromatic/amide H refined with riding coordinates:
 C19(H19), C22(H22), N32(H32), N0AA(H0AA), C52(H52), C54(H54), C55(H55),
 C58(H58), C59(H59), C62(H62), C63(H63), C66(H66), C67(H67), C69(H69), C70(H70),
  C72(H72), C73(H73), C75(H75), C87(H87), C86(H86), C79(H79), C78(H78),
 C88(H88), C89(H89), C90(H90), C91(H91), C92(H92), C93(H93), C94(H94), C95(H95),
  C97(H97), C98(H98), C103(H103), C104(H104)
4.e Fitted hexagon refined as free rotating group:
 C77(C87,C86,C80,C79,C78)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_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 0.8581(3) 0.6511(2) 0.4597(3) 0.171(2) Uani 1 1 d . . . . .
Cl2 Cl 0.9376(3) 1.08757(17) 1.03038(15) 0.1128(10) Uani 1 1 d . . . . .
O1 O 0.8641(4) 0.8130(2) 0.6945(2) 0.0556(14) Uani 1 1 d . . . . .
O2 O 0.8179(5) 1.0788(3) 0.7698(3) 0.0783(19) Uani 1 1 d . . . . .
O3 O 0.7785(4) 0.7804(3) 0.8412(3) 0.0651(15) Uani 1 1 d . . . . .
O4 O 0.7006(5) 1.0418(3) 0.9012(3) 0.0768(18) Uani 1 1 d . . . . .
O5 O 0.4407(5) 0.9534(3) 0.9192(3) 0.0771(18) Uani 1 1 d . . . . .
O6 O 0.1943(4) 0.8668(3) 0.8283(3) 0.0691(16) Uani 1 1 d . . . . .
O7 O 0.3014(5) 0.6192(3) 0.7829(4) 0.096(3) Uani 1 1 d . . . . .
O8 O 0.2420(4) 0.6021(3) 0.6197(3) 0.0733(19) Uani 1 1 d . . . . .
O9 O 0.3327(4) 0.6231(2) 0.4665(3) 0.0658(16) Uani 1 1 d . . . . .
O10 O 0.2110(4) 0.8669(3) 0.5381(3) 0.0761(18) Uani 1 1 d . . . . .
O11 O 0.0875(4) 0.8312(3) 0.6695(3) 0.0707(17) Uani 1 1 d . . . . .
O12 O 0.4634(5) 0.9438(3) 0.5223(3) 0.0770(19) Uani 1 1 d . . . . .
O13 O 0.7072(5) 1.0342(3) 0.6098(3) 0.0800(19) Uani 1 1 d . . . . .
O14 O 0.8035(4) 0.7851(3) 0.5293(3) 0.0658(16) Uani 1 1 d . . . . .
O15 O 0.5682(4) 0.7005(3) 0.4204(3) 0.0621(15) Uani 1 1 d . . . . .
N1 N 0.9172(5) 0.9096(3) 0.6796(3) 0.0566(17) Uani 1 1 d . . . . .
N2 N 0.8962(5) 1.0151(3) 0.7108(4) 0.070(2) Uani 1 1 d . . . . .
N3 N 0.8893(5) 1.0149(3) 0.8026(4) 0.071(2) Uani 1 1 d . . . . .
N4 N 0.9045(5) 0.9080(3) 0.7721(3) 0.0545(16) Uani 1 1 d . . . . .
N5 N 0.8441(5) 0.8877(3) 0.8581(3) 0.0559(17) Uani 1 1 d . . . . .
N6 N 0.7428(6) 0.8589(4) 0.9151(3) 0.069(2) Uani 1 1 d . . . . .
N7 N 0.7045(5) 0.9586(4) 0.9335(3) 0.067(2) Uani 1 1 d . . . . .
N8 N 0.8188(6) 0.9916(4) 0.8829(3) 0.072(2) Uani 1 1 d . . . . .
N9 N 0.3913(6) 0.8588(5) 0.9355(3) 0.080(3) Uani 1 1 d . . . . .
N10 N 0.2381(6) 0.8013(4) 0.8753(4) 0.072(2) Uani 1 1 d . . . . .
N11 N 0.1325(5) 0.7601(4) 0.7919(4) 0.067(2) Uani 1 1 d . . . . .
N1AA N 0.1819(5) 0.6663(4) 0.7766(4) 0.069(2) Uani 1 1 d . . . . .
N13 N 0.2768(6) 0.7037(4) 0.8621(5) 0.083(3) Uani 1 1 d . . . . .
N14 N 0.4331(6) 0.7596(4) 0.9194(4) 0.081(3) Uani 1 1 d . . . . .
N15 N 0.5901(7) 0.8117(4) 0.9366(4) 0.072(2) Uani 1 1 d . . . . .
O16 O 0.5435(5) 0.7043(4) 0.8857(3) 0.085(2) Uani 1 1 d . . . . .
N17 N 0.1363(5) 0.6494(3) 0.6713(4) 0.068(2) Uani 1 1 d . . . . .
N18 N 0.1454(5) 0.6474(3) 0.5771(4) 0.065(2) Uani 1 1 d . . . . .
N19 N 0.2078(5) 0.6673(3) 0.4913(3) 0.0610(18) Uani 1 1 d . . . . .
N20 N 0.3066(5) 0.7020(3) 0.4311(3) 0.0590(17) Uani 1 1 d . . . . .
N21 N 0.2601(6) 0.7987(3) 0.4608(4) 0.077(2) Uani 1 1 d . . . . .
N22 N 0.1514(5) 0.7610(3) 0.5133(3) 0.0598(18) Uani 1 1 d . . . . .
N23 N 0.0819(5) 0.7381(3) 0.5970(4) 0.0633(19) Uani 1 1 d . . . . .
N24 N 0.0708(5) 0.7373(3) 0.6890(4) 0.065(2) Uani 1 1 d . . . . .
N25 N 0.5708(6) 0.9023(4) 0.4710(4) 0.068(2) Uani 1 1 d . . . . .
N26 N 0.7239(6) 0.9583(3) 0.5271(4) 0.0652(19) Uani 1 1 d . . . . .
N27 N 0.8359(6) 0.9923(3) 0.6091(4) 0.071(2) Uani 1 1 d . . . . .
N28 N 0.8710(5) 0.8909(3) 0.5756(3) 0.0592(18) Uani 1 1 d . . . . .
N29 N 0.7629(5) 0.8582(3) 0.4951(4) 0.067(2) Uani 1 1 d . . . . .
N30 N 0.6115(5) 0.8039(3) 0.4276(4) 0.066(2) Uani 1 1 d . . . . .
N31 N 0.4583(5) 0.7527(3) 0.4065(3) 0.0649(19) Uani 1 1 d . . . . .
C1 C 0.8930(6) 0.8712(4) 0.7133(4) 0.057(2) Uani 1 1 d . . . . .
C2 C 0.9550(6) 0.9754(4) 0.7161(4) 0.065(2) Uani 1 1 d . . . . .
H2 H 1.022580 0.993309 0.710163 0.079 Uiso 1 1 calc R . . . .
C3 C 0.8643(6) 1.0404(4) 0.7609(5) 0.074(3) Uani 1 1 d . . . . .
C4 C 0.9506(6) 0.9740(4) 0.7804(5) 0.070(3) Uani 1 1 d . . . . .
H4 H 1.015835 0.989495 0.804589 0.084 Uiso 1 1 calc R . . . .
C5 C 0.9144(6) 0.8812(4) 0.8193(4) 0.061(2) Uani 1 1 d . . . . .
H5A H 0.909034 0.836007 0.801242 0.073 Uiso 1 1 calc R . . . .
H5B H 0.979289 0.901940 0.842661 0.073 Uiso 1 1 calc R . . . .
C6 C 0.7885(6) 0.8381(5) 0.8685(4) 0.060(2) Uani 1 1 d . . . . .
C7 C 0.7751(7) 0.9267(4) 0.9416(4) 0.070(3) Uani 1 1 d . . . . .
H7 H 0.803175 0.939729 0.984212 0.083 Uiso 1 1 calc R . . . .
C8 C 0.7332(6) 1.0012(5) 0.9054(4) 0.066(2) Uani 1 1 d . . . . .
C9 C 0.8787(7) 1.0375(4) 0.8620(5) 0.077(3) Uani 1 1 d . . . . .
H9A H 0.851003 1.073278 0.867913 0.093 Uiso 1 1 calc R . . . .
H9B H 0.943186 1.053501 0.886220 0.093 Uiso 1 1 calc R . . . .
C10 C 0.8494(7) 0.9463(4) 0.9047(4) 0.064(2) Uani 1 1 d . . . . .
H10 H 0.914996 0.965195 0.928617 0.077 Uiso 1 1 calc R . . . .
C11 C 0.6314(8) 0.9655(5) 0.9712(4) 0.077(3) Uani 1 1 d . . . . .
H11A H 0.659770 0.974513 1.012667 0.092 Uiso 1 1 calc R . . . .
H11B H 0.609490 1.001997 0.969356 0.092 Uiso 1 1 calc R . . . .
N12 N 0.5506(6) 0.9116(5) 0.9554(4) 0.080(3) Uani 1 1 d . . . . .
C13 C 0.4616(8) 0.9129(5) 0.9339(4) 0.075(3) Uani 1 1 d . . . . .
C14 C 0.2914(7) 0.8499(5) 0.9302(5) 0.082(3) Uani 1 1 d . . . . .
H14A H 0.278334 0.890139 0.931936 0.098 Uiso 1 1 calc R . . . .
H14B H 0.267161 0.838413 0.964458 0.098 Uiso 1 1 calc R . . . .
C15 C 0.1879(7) 0.8142(5) 0.8308(4) 0.065(2) Uani 1 1 d . . . . .
C16 C 0.1379(7) 0.7078(4) 0.8125(6) 0.079(3) Uani 1 1 d . . . . .
H16 H 0.072830 0.684863 0.818290 0.095 Uiso 1 1 calc R . . . .
C17 C 0.2573(7) 0.6603(5) 0.8053(5) 0.074(3) Uani 1 1 d . . . . .
C18 C 0.2043(8) 0.7377(5) 0.8705(5) 0.081(3) Uani 1 1 d . . . . .
H18 H 0.169591 0.732365 0.904442 0.097 Uiso 1 1 calc R . . . .
C19 C 0.3490(10) 0.7069(6) 0.9059(6) 0.101(4) Uani 1 1 d . . . . .
H19 H 0.342332 0.676151 0.925267 0.121 Uiso 1 1 calc R . . . .
C20 C 0.4379(7) 0.8206(5) 0.9601(5) 0.076(3) Uani 1 1 d . . . . .
H20 H 0.412763 0.816821 0.997310 0.091 Uiso 1 1 calc R . . . .
C21 C 0.5444(7) 0.8577(5) 0.9732(4) 0.078(3) Uani 1 1 d . . . . .
H21 H 0.569328 0.870130 1.016272 0.094 Uiso 1 1 calc R . . . .
C22 C 0.6886(7) 0.8203(5) 0.9457(4) 0.074(3) Uani 1 1 d . . . . .
H22 H 0.717709 0.802206 0.970083 0.089 Uiso 1 1 calc R . . . .
C23 C 0.5294(9) 0.7580(7) 0.9138(5) 0.087(4) Uani 1 1 d . . . . .
C24 C 0.1323(8) 0.6211(5) 0.7191(6) 0.084(4) Uani 1 1 d . . . . .
H24A H 0.064045 0.603545 0.722736 0.101 Uiso 1 1 calc R . . . .
H24B H 0.161870 0.586071 0.708366 0.101 Uiso 1 1 calc R . . . .
C25 C 0.1820(6) 0.6290(4) 0.6227(5) 0.073(3) Uani 1 1 d . . . . .
C26 C 0.1606(8) 0.6207(4) 0.5133(5) 0.085(3) Uani 1 1 d . . . . .
H26A H 0.198864 0.590504 0.510824 0.101 Uiso 1 1 calc R . . . .
H26B H 0.097355 0.597529 0.488487 0.101 Uiso 1 1 calc R . . . .
C27 C 0.2862(6) 0.6594(4) 0.4626(4) 0.058(2) Uani 1 1 d . . . . .
C28 C 0.2294(6) 0.7311(4) 0.4309(4) 0.066(2) Uani 1 1 d . . . . .
H28 H 0.197128 0.720708 0.389553 0.079 Uiso 1 1 calc R . . . .
C29 C 0.2067(7) 0.8143(4) 0.5076(5) 0.065(2) Uani 1 1 d . . . . .
C30 C 0.1596(6) 0.7039(4) 0.4680(4) 0.059(2) Uani 1 1 d . . . . .
H30 H 0.095939 0.677799 0.443787 0.071 Uiso 1 1 calc R . . . .
C31 C 0.0741(6) 0.7597(4) 0.5479(5) 0.069(3) Uani 1 1 d . . . . .
H31A H 0.067323 0.802698 0.562779 0.083 Uiso 1 1 calc R . . . .
H31B H 0.013930 0.732724 0.521333 0.083 Uiso 1 1 calc R . . . .
C32 C 0.0804(5) 0.7731(4) 0.6526(5) 0.065(3) Uani 1 1 d . . . . .
C33 C 0.0516(6) 0.7564(4) 0.7501(4) 0.065(2) Uani 1 1 d . . . . .
H33A H -0.006889 0.725865 0.754130 0.078 Uiso 1 1 calc R . . . .
H33B H 0.039096 0.797933 0.759904 0.078 Uiso 1 1 calc R . . . .
C34 C 0.0557(7) 0.6708(4) 0.6560(5) 0.070(3) Uani 1 1 d . . . . .
H34 H -0.007581 0.643707 0.659787 0.084 Uiso 1 1 calc R . . . .
C35 C 0.0624(6) 0.6721(4) 0.5921(5) 0.072(3) Uani 1 1 d . . . . .
H35 H 0.002061 0.645629 0.564369 0.087 Uiso 1 1 calc R . . . .
C36 C 0.3136(8) 0.8454(5) 0.4402(6) 0.089(3) Uani 1 1 d . . . . .
H36A H 0.304075 0.886321 0.462494 0.107 Uiso 1 1 calc R . . . .
H36B H 0.289623 0.835822 0.397822 0.107 Uiso 1 1 calc R . . . .
N37 N 0.4156(6) 0.8503(4) 0.4467(4) 0.079(3) Uani 1 1 d . . . . .
C38 C 0.4827(7) 0.9034(5) 0.4846(5) 0.064(2) Uani 1 1 d . . . . .
C39 C 0.6510(7) 0.9608(4) 0.4899(5) 0.073(3) Uani 1 1 d . . . . .
H39A H 0.676670 0.968475 0.454432 0.088 Uiso 1 1 calc R . . . .
H39B H 0.626454 0.996470 0.510248 0.088 Uiso 1 1 calc R . . . .
C40 C 0.7505(8) 0.9983(4) 0.5845(5) 0.073(3) Uani 1 1 d . . . . .
C41 C 0.8961(7) 1.0383(4) 0.6610(5) 0.079(3) Uani 1 1 d . . . . .
H41A H 0.873046 1.076220 0.671645 0.094 Uiso 1 1 calc R . . . .
H41B H 0.962709 1.050473 0.652137 0.094 Uiso 1 1 calc R . . . .
C42 C 0.8723(6) 0.9489(4) 0.5651(5) 0.067(3) Uani 1 1 d . . . . .
H42 H 0.937721 0.970092 0.558324 0.081 Uiso 1 1 calc R . . . .
C43 C 0.8118(6) 0.8389(4) 0.5325(4) 0.061(2) Uani 1 1 d . . . . .
C44 C 0.7979(7) 0.9270(4) 0.5080(5) 0.067(2) Uani 1 1 d . . . . .
H44 H 0.827281 0.938446 0.474497 0.081 Uiso 1 1 calc R . . . .
C45 C 0.7174(6) 0.8165(4) 0.4359(5) 0.071(3) Uani 1 1 d . . . . .
H45A H 0.733420 0.776187 0.428564 0.086 Uiso 1 1 calc R . . . .
H45B H 0.744100 0.835541 0.406265 0.086 Uiso 1 1 calc R . . . .
C46 C 0.5522(7) 0.7474(4) 0.4198(4) 0.064(2) Uani 1 1 d . . . . .
C47 C 0.3741(7) 0.6982(4) 0.3897(4) 0.074(3) Uani 1 1 d . . . . .
H47A H 0.341315 0.693439 0.350384 0.089 Uiso 1 1 calc R . . . .
H47B H 0.395565 0.660223 0.385800 0.089 Uiso 1 1 calc R . . . .
C48 C 0.4556(8) 0.8123(5) 0.4028(4) 0.075(3) Uani 1 1 d . . . . .
H48 H 0.428390 0.808664 0.362013 0.090 Uiso 1 1 calc R . . . .
C49 C 0.5652(8) 0.8511(5) 0.4185(5) 0.073(3) Uani 1 1 d . . . . .
H49 H 0.588744 0.866073 0.385365 0.088 Uiso 1 1 calc R . . . .
C50 C 0.9374(6) 0.8866(4) 0.6177(4) 0.065(2) Uani 1 1 d . . . . .
H50A H 1.002486 0.911190 0.615017 0.078 Uiso 1 1 calc R . . . .
H50B H 0.937493 0.842204 0.608232 0.078 Uiso 1 1 calc R . . . .
O0AA O 0.7121(5) -0.0571(3) 0.3517(3) 0.0726(18) Uani 1 1 d . . . . .
O17 O 0.4259(6) 1.1214(4) 0.8358(4) 0.101(2) Uani 1 1 d . . . . .
O18 O 0.4366(10) 1.3526(6) 0.7365(6) 0.161(4) Uani 1 1 d . . . . .
O19 O 0.2858(10) 1.4128(7) 0.7706(6) 0.189(5) Uani 1 1 d D U . . .
O20 O 0.1540(8) 1.4345(5) 0.8419(5) 0.150(4) Uani 1 1 d D U . . .
O21 O 0.9669(6) -0.2054(4) 0.1998(5) 0.119(3) Uani 1 1 d D . . . .
O22 O 0.9387(8) -0.3293(4) 0.1309(5) 0.133(4) Uani 1 1 d D . . . .
N32 N 0.7345(5) -0.0009(3) 0.2897(3) 0.0555(16) Uani 1 1 d . . . . .
H32 H 0.756799 0.003635 0.257273 0.067 Uiso 1 1 calc R . . . .
N33 N 0.6853(5) 0.0409(3) 0.3221(3) 0.0551(16) Uani 1 1 d . . . . .
N34 N 0.4132(4) 0.3646(3) 0.4652(3) 0.0464(14) Uani 1 1 d . . . . .
N35 N 0.5652(5) 0.6477(3) 0.7338(3) 0.0542(16) Uani 1 1 d . . . . .
N36 N 0.5330(6) 1.0488(4) 0.7781(3) 0.073(2) Uani 1 1 d . . . . .
N0AA N 0.5255(7) 1.1022(4) 0.7658(4) 0.086(3) Uani 1 1 d . . . . .
H0AA H 0.554768 1.112311 0.737429 0.103 Uiso 1 1 calc R . . . .
C51 C 0.7469(6) -0.0483(4) 0.3093(4) 0.057(2) Uani 1 1 d . . . . .
C52 C 0.6916(5) 0.0880(4) 0.3067(4) 0.054(2) Uani 1 1 d . . . . .
H52 H 0.724138 0.091760 0.273992 0.065 Uiso 1 1 calc R . . . .
C53 C 0.6495(5) 0.1391(3) 0.3383(4) 0.0507(18) Uani 1 1 d . . . . .
C54 C 0.6645(6) 0.1921(4) 0.3210(4) 0.058(2) Uani 1 1 d . . . . .
H54 H 0.703644 0.196655 0.291197 0.069 Uiso 1 1 calc R . . . .
C55 C 0.6225(6) 0.2374(3) 0.3472(3) 0.0509(18) Uani 1 1 d . . . . .
H55 H 0.632072 0.273548 0.335030 0.061 Uiso 1 1 calc R . . . .
C56 C 0.5650(5) 0.2319(3) 0.3921(3) 0.0466(17) Uani 1 1 d . . . . .
C57 C 0.5119(5) 0.2782(3) 0.4167(3) 0.0438(16) Uani 1 1 d . . . . .
C58 C 0.4285(6) 0.2623(3) 0.4394(4) 0.0514(19) Uani 1 1 d . . . . .
H58 H 0.403283 0.219996 0.437925 0.062 Uiso 1 1 calc R . . . .
C59 C 0.3785(6) 0.3050(3) 0.4644(4) 0.0510(18) Uani 1 1 d . . . . .
H59 H 0.321456 0.292472 0.480639 0.061 Uiso 1 1 calc R . . . .
C60 C 0.3660(6) 0.4130(4) 0.4950(4) 0.060(2) Uani 1 1 d . . . . .
H60A H 0.364774 0.440373 0.470388 0.072 Uiso 1 1 calc DR . . . .
H60B H 0.298447 0.391680 0.496692 0.072 Uiso 1 1 calc R . . . .
C61 C 0.4120(5) 0.4527(3) 0.5552(4) 0.0460(17) Uani 1 1 d . . . . .
C62 C 0.3675(5) 0.4933(3) 0.5921(4) 0.053(2) Uani 1 1 d . . . . .
H62 H 0.303999 0.492179 0.578414 0.063 Uiso 1 1 calc R . . . .
C63 C 0.4095(6) 0.5334(4) 0.6453(4) 0.055(2) Uani 1 1 d . . . . .
H63 H 0.376236 0.560354 0.668102 0.066 Uiso 1 1 calc R . . . .
C64 C 0.5040(6) 0.5362(3) 0.6683(4) 0.054(2) Uani 1 1 d . . . . .
C65 C 0.5499(7) 0.5806(4) 0.7273(4) 0.073(3) Uani 1 1 d . . . . .
H65A H 0.613043 0.573925 0.736502 0.088 Uiso 1 1 calc R . . . .
H65B H 0.509543 0.570621 0.757092 0.088 Uiso 1 1 calc R . . . .
C66 C 0.6393(6) 0.6791(4) 0.7132(4) 0.060(2) Uani 1 1 d . . . . .
H66 H 0.683244 0.657948 0.694766 0.072 Uiso 1 1 calc R . . . .
C67 C 0.6526(5) 0.7399(4) 0.7180(3) 0.0514(19) Uani 1 1 d . . . . .
H67 H 0.706179 0.761023 0.703574 0.062 Uiso 1 1 calc R . . . .
C68 C 0.5882(6) 0.7726(4) 0.7441(3) 0.055(2) Uani 1 1 d . . . . .
C69 C 0.5085(6) 0.7397(4) 0.7630(4) 0.060(2) Uani 1 1 d . . . . .
H69 H 0.460181 0.758599 0.777830 0.072 Uiso 1 1 calc R . . . .
C70 C 0.5025(6) 0.6776(4) 0.7593(4) 0.068(2) Uani 1 1 d . . . . .
H70 H 0.452192 0.655702 0.775461 0.081 Uiso 1 1 calc R . . . .
C71 C 0.5981(6) 0.8386(4) 0.7490(3) 0.055(2) Uani 1 1 d . . . . .
C72 C 0.6443(6) 0.8659(4) 0.7112(4) 0.063(2) Uani 1 1 d . . . . .
H72 H 0.678766 0.843425 0.684287 0.075 Uiso 1 1 calc R . . . .
C73 C 0.6430(6) 0.9241(4) 0.7106(4) 0.063(2) Uani 1 1 d . . . . .
H73 H 0.676459 0.941448 0.683684 0.076 Uiso 1 1 calc R . . . .
C74 C 0.5918(6) 0.9589(4) 0.7501(4) 0.057(2) Uani 1 1 d . . . . .
C75 C 0.5842(7) 1.0175(4) 0.7445(4) 0.066(2) Uani 1 1 d . . . . .
H75 H 0.616351 1.033539 0.716478 0.080 Uiso 1 1 calc R . . . .
C76 C 0.4770(8) 1.1371(5) 0.7949(5) 0.084(3) Uani 1 1 d . . . . .
C77 C 0.4708(8) 1.1933(4) 0.7815(4) 0.124(4) Uani 1 1 d . U . . .
C87 C 0.5491(7) 1.2273(5) 0.7628(5) 0.153(4) Uani 1 1 d G U . . .
H87 H 0.606781 1.215019 0.760532 0.184 Uiso 1 1 calc R . . . .
C86 C 0.5430(8) 1.2794(4) 0.7473(5) 0.170(5) Uani 1 1 d G U . . .
H86 H 0.596471 1.302676 0.734520 0.204 Uiso 1 1 calc R . . . .
C80 C 0.4585(10) 1.2975(4) 0.7506(5) 0.147(4) Uani 1 1 d G U . . .
C79 C 0.3803(7) 1.2634(5) 0.7693(5) 0.156(4) Uani 1 1 d G U . . .
H79 H 0.322564 1.275747 0.771476 0.187 Uiso 1 1 calc R . . . .
C78 C 0.3864(7) 1.2113(4) 0.7847(5) 0.139(4) Uani 1 1 d G U . . .
H78 H 0.332871 1.188090 0.797488 0.167 Uiso 1 1 calc R . . . .
C81 C 0.3360(14) 1.3423(8) 0.6968(8) 0.143(6) Uani 1 1 d . . . . .
H81A H 0.338719 1.324271 0.653936 0.171 Uiso 1 1 calc R . . . .
H81B H 0.281401 1.314771 0.708014 0.171 Uiso 1 1 calc R . . . .
C82 C 0.3294(13) 1.4042(9) 0.7114(7) 0.145(7) Uani 1 1 d D . . . .
H82A H 0.286463 1.408908 0.680407 0.174 Uiso 1 1 calc R . . . .
H82B H 0.393529 1.434579 0.717295 0.174 Uiso 1 1 calc R . . . .
C83 C 0.2630(17) 1.4759(9) 0.7861(10) 0.202(9) Uani 1 1 d D U . . .
H83A H 0.319009 1.509910 0.784975 0.242 Uiso 1 1 calc R . . . .
H83B H 0.206978 1.473966 0.759198 0.242 Uiso 1 1 calc R . . . .
C84 C 0.2402(14) 1.4843(9) 0.8486(9) 0.181(8) Uani 1 1 d D U . . .
H84A H 0.293462 1.480566 0.873887 0.217 Uiso 1 1 calc R . . . .
H84B H 0.229273 1.525824 0.866518 0.217 Uiso 1 1 calc R . . . .
C85 C 0.1256(15) 1.4367(9) 0.9061(8) 0.168(7) Uani 1 1 d D U . . .
H85A H 0.175668 1.428183 0.929745 0.201 Uiso 1 1 calc R . . . .
H85B H 0.117859 1.478346 0.927716 0.201 Uiso 1 1 calc R . . . .
C88 C 0.5515(7) 0.9333(4) 0.7916(4) 0.065(2) Uani 1 1 d . . . . .
H88 H 0.520589 0.956412 0.820587 0.079 Uiso 1 1 calc R . . . .
C89 C 0.5558(7) 0.8745(4) 0.7914(4) 0.070(2) Uani 1 1 d . . . . .
H89 H 0.529277 0.858442 0.820967 0.084 Uiso 1 1 calc R . . . .
C90 C 0.5494(6) 0.4960(4) 0.6356(4) 0.060(2) Uani 1 1 d . . . . .
H90 H 0.610732 0.495694 0.651550 0.072 Uiso 1 1 calc R . . . .
C91 C 0.5066(6) 0.4548(4) 0.5782(4) 0.058(2) Uani 1 1 d . . . . .
H91 H 0.540465 0.428591 0.555015 0.070 Uiso 1 1 calc R . . . .
C92 C 0.4925(5) 0.3826(3) 0.4406(4) 0.0483(18) Uani 1 1 d . . . . .
H92 H 0.514622 0.424884 0.441190 0.058 Uiso 1 1 calc R . . . .
C93 C 0.5424(5) 0.3399(3) 0.4144(4) 0.0528(19) Uani 1 1 d . . . . .
H93 H 0.596039 0.352124 0.395216 0.063 Uiso 1 1 calc R . . . .
C94 C 0.5539(6) 0.1800(3) 0.4097(4) 0.057(2) Uani 1 1 d . . . . .
H94 H 0.517284 0.175742 0.440752 0.068 Uiso 1 1 calc R . . . .
C95 C 0.5970(6) 0.1328(4) 0.3817(4) 0.058(2) Uani 1 1 d . . . . .
H95 H 0.588795 0.096653 0.393638 0.070 Uiso 1 1 calc R . . . .
C96 C 0.8047(6) -0.0850(3) 0.2779(4) 0.056(2) Uani 1 1 d . . . . .
C97 C 0.8213(6) -0.0909(4) 0.2178(4) 0.060(2) Uani 1 1 d . . . . .
H97 H 0.794699 -0.069120 0.196310 0.072 Uiso 1 1 calc R . . . .
C98 C 0.8784(7) -0.1299(4) 0.1919(5) 0.070(3) Uani 1 1 d . . . . .
H98 H 0.892977 -0.132824 0.153030 0.084 Uiso 1 1 calc R . . . .
C99 C 0.9134(7) -0.1641(4) 0.2223(6) 0.075(3) Uani 1 1 d . . . . .
C100 C 0.9806(10) -0.2200(7) 0.1420(6) 0.123(5) Uani 1 1 d D . . . .
H10A H 1.028270 -0.184870 0.135182 0.148 Uiso 1 1 calc R . . . .
H10B H 0.919427 -0.229927 0.115740 0.148 Uiso 1 1 calc R . . . .
C101 C 1.0189(10) -0.2787(6) 0.1305(9) 0.146(7) Uani 1 1 d D . . . .
H10C H 1.042800 -0.288382 0.091727 0.175 Uiso 1 1 calc R . . . .
H10D H 1.072125 -0.271355 0.161985 0.175 Uiso 1 1 calc R . . . .
C102 C 0.9683(15) -0.3863(7) 0.1056(11) 0.204(11) Uani 1 1 d D . . . .
H10E H 1.016014 -0.390874 0.134063 0.244 Uiso 1 1 calc R . . . .
H10F H 0.995561 -0.386571 0.068492 0.244 Uiso 1 1 calc R . . . .
C103 C 0.8995(7) -0.1582(4) 0.2787(6) 0.081(3) Uani 1 1 d . . . . .
H103 H 0.927617 -0.179748 0.299764 0.098 Uiso 1 1 calc R . . . .
C104 C 0.8435(6) -0.1200(4) 0.3060(4) 0.066(2) Uani 1 1 d . . . . .
H104 H 0.831296 -0.117890 0.345169 0.079 Uiso 1 1 calc R . . . .
O23 O 0.8489(5) 0.7016(3) 0.6022(3) 0.0768(18) Uani 1 1 d . . . . .
H23A H 0.789493 0.687311 0.607119 0.115 Uiso 1 1 d G . . . .
H23B H 0.877121 0.735560 0.631567 0.115 Uiso 1 1 d G . . . .
O24 O 0.2538(6) 0.4966(3) 0.4504(4) 0.082(2) Uani 1 1 d . . . . .
H24C H 0.253454 0.500631 0.487738 0.124 Uiso 1 1 d G . . . .
H24D H 0.247078 0.457498 0.430162 0.124 Uiso 1 1 d DG . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 '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 0.3294 0.5404 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 '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
C1 N1 C2 111.9(8) . . ?
C1 N1 C50 122.9(7) . . ?
C2 N1 C50 121.6(7) . . ?
C2 N2 C41 120.8(8) . . ?
C3 N2 C2 113.8(8) . . ?
C3 N2 C41 123.2(8) . . ?
C3 N3 C4 111.1(8) . . ?
C3 N3 C9 123.2(8) . . ?
C9 N3 C4 123.8(9) . . ?
C1 N4 C4 111.5(7) . . ?
C1 N4 C5 120.3(6) . . ?
C4 N4 C5 121.7(7) . . ?
C5 N5 C10 123.2(7) . . ?
C6 N5 C5 121.1(7) . . ?
C6 N5 C10 112.0(7) . . ?
C6 N6 C7 112.1(8) . . ?
C6 N6 C22 125.1(8) . . ?
C22 N6 C7 121.0(7) . . ?
C8 N7 C7 113.8(8) . . ?
C8 N7 C11 118.6(8) . . ?
C11 N7 C7 122.8(9) . . ?
C8 N8 C9 120.2(8) . . ?
C8 N8 C10 109.8(8) . . ?
C9 N8 C10 126.1(8) . . ?
C13 N9 C20 109.8(8) . . ?
C14 N9 C13 125.8(9) . . ?
C14 N9 C20 122.4(10) . . ?
C15 N10 C14 123.1(8) . . ?
C15 N10 C18 110.8(9) . . ?
C18 N10 C14 122.7(9) . . ?
C15 N11 C16 109.8(9) . . ?
C15 N11 C33 123.3(7) . . ?
C16 N11 C33 122.6(8) . . ?
C16 N1AA C24 121.6(8) . . ?
C17 N1AA C16 113.2(10) . . ?
C17 N1AA C24 122.8(8) . . ?
C17 N13 C18 109.7(9) . . ?
C17 N13 C19 123.2(8) . . ?
C19 N13 C18 126.6(10) . . ?
C19 N14 C20 122.6(8) . . ?
C23 N14 C19 127.2(10) . . ?
C23 N14 C20 106.9(10) . . ?
C22 N15 C21 121.6(9) . . ?
C23 N15 C21 111.0(9) . . ?
C23 N15 C22 123.1(9) . . ?
C25 N17 C24 121.1(7) . . ?
C25 N17 C34 112.0(8) . . ?
C34 N17 C24 118.8(7) . . ?
C25 N18 C26 121.9(7) . . ?
C25 N18 C35 112.1(8) . . ?
C35 N18 C26 121.4(9) . . ?
C26 N19 C30 123.4(8) . . ?
C27 N19 C26 118.4(7) . . ?
C27 N19 C30 110.3(7) . . ?
C27 N20 C28 109.6(7) . . ?
C27 N20 C47 121.3(6) . . ?
C47 N20 C28 125.6(7) . . ?
C29 N21 C28 109.6(7) . . ?
C36 N21 C28 127.9(9) . . ?
C36 N21 C29 120.4(8) . . ?
C29 N22 C30 113.0(7) . . ?
C29 N22 C31 122.9(7) . . ?
C31 N22 C30 121.9(7) . . ?
C31 N23 C35 123.9(8) . . ?
C32 N23 C31 122.7(7) . . ?
C32 N23 C35 110.7(8) . . ?
C32 N24 C33 125.9(7) . . ?
C32 N24 C34 111.9(8) . . ?
C33 N24 C34 120.3(8) . . ?
C38 N25 C39 120.2(8) . . ?
C38 N25 C49 110.9(9) . . ?
C49 N25 C39 122.9(8) . . ?
C39 N26 C40 122.3(8) . . ?
C39 N26 C44 124.7(8) . . ?
C40 N26 C44 111.0(8) . . ?
C40 N27 C41 123.4(7) . . ?
C40 N27 C42 110.4(8) . . ?
C41 N27 C42 122.5(8) . . ?
C43 N28 C42 113.2(7) . . ?
C43 N28 C50 122.4(7) . . ?
C50 N28 C42 123.1(8) . . ?
C43 N29 C44 111.7(8) . . ?
C43 N29 C45 121.6(7) . . ?
C45 N29 C44 121.0(8) . . ?
C45 N30 C49 121.5(7) . . ?
C46 N30 C45 122.3(7) . . ?
C46 N30 C49 115.6(8) . . ?
C46 N31 C47 121.3(7) . . ?
C46 N31 C48 115.0(8) . . ?
C48 N31 C47 123.1(8) . . ?
O1 C1 N1 125.9(8) . . ?
O1 C1 N4 125.3(8) . . ?
N1 C1 N4 108.8(7) . . ?
N1 C2 H2 111.2 . . ?
N1 C2 C4 103.8(7) . . ?
N2 C2 N1 115.6(7) . . ?
N2 C2 H2 111.2 . . ?
N2 C2 C4 103.5(7) . . ?
C4 C2 H2 111.2 . . ?
O2 C3 N2 127.4(11) . . ?
O2 C3 N3 123.8(11) . . ?
N2 C3 N3 108.7(8) . . ?
N3 C4 C2 102.5(7) . . ?
N3 C4 H4 112.3 . . ?
N4 C4 N3 113.2(7) . . ?
N4 C4 C2 103.4(8) . . ?
N4 C4 H4 112.3 . . ?
C2 C4 H4 112.3 . . ?
N4 C5 H5A 108.9 . . ?
N4 C5 H5B 108.9 . . ?
N5 C5 N4 113.2(6) . . ?
N5 C5 H5A 108.9 . . ?
N5 C5 H5B 108.9 . . ?
H5A C5 H5B 107.7 . . ?
O3 C6 N5 127.8(7) . . ?
O3 C6 N6 123.9(9) . . ?
N5 C6 N6 108.4(8) . . ?
N6 C7 H7 111.6 . . ?
N6 C7 C10 103.3(7) . . ?
N7 C7 N6 114.9(8) . . ?
N7 C7 H7 111.6 . . ?
N7 C7 C10 103.3(8) . . ?
C10 C7 H7 111.6 . . ?
O4 C8 N7 130.1(9) . . ?
O4 C8 N8 123.4(10) . . ?
N7 C8 N8 106.4(8) . . ?
N3 C9 N8 113.8(8) . . ?
N3 C9 H9A 108.8 . . ?
N3 C9 H9B 108.8 . . ?
N8 C9 H9A 108.8 . . ?
N8 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
N5 C10 C7 103.5(7) . . ?
N5 C10 H10 111.3 . . ?
N8 C10 N5 113.6(7) . . ?
N8 C10 C7 105.5(7) . . ?
N8 C10 H10 111.3 . . ?
C7 C10 H10 111.3 . . ?
N7 C11 H11A 108.9 . . ?
N7 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
N12 C11 N7 113.2(8) . . ?
N12 C11 H11A 108.9 . . ?
N12 C11 H11B 108.9 . . ?
C11 N12 C21 125.1(9) . . ?
C13 N12 C11 121.5(10) . . ?
C13 N12 C21 111.5(10) . . ?
O5 C13 N9 122.3(10) . . ?
O5 C13 N12 128.5(12) . . ?
N12 C13 N9 109.0(9) . . ?
N9 C14 N10 113.6(7) . . ?
N9 C14 H14A 108.8 . . ?
N9 C14 H14B 108.8 . . ?
N10 C14 H14A 108.8 . . ?
N10 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
O6 C15 N10 124.9(10) . . ?
O6 C15 N11 125.9(9) . . ?
N11 C15 N10 109.2(8) . . ?
N11 C16 H16 110.8 . . ?
N11 C16 C18 104.8(8) . . ?
N1AA C16 N11 114.1(8) . . ?
N1AA C16 H16 110.8 . . ?
N1AA C16 C18 105.1(8) . . ?
C18 C16 H16 110.8 . . ?
O7 C17 N1AA 123.4(11) . . ?
O7 C17 N13 128.0(10) . . ?
N1AA C17 N13 108.6(8) . . ?
N10 C18 N13 114.8(9) . . ?
N10 C18 C16 104.6(8) . . ?
N10 C18 H18 111.3 . . ?
N13 C18 C16 102.9(9) . . ?
N13 C18 H18 111.3 . . ?
C16 C18 H18 111.3 . . ?
N13 C19 N14 115.5(9) . . ?
N13 C19 H19 122.2 . . ?
N14 C19 H19 122.2 . . ?
N9 C20 H20 110.7 . . ?
N9 C20 C21 103.6(9) . . ?
N14 C20 N9 115.2(9) . . ?
N14 C20 H20 110.7 . . ?
N14 C20 C21 105.7(7) . . ?
C21 C20 H20 110.7 . . ?
N15 C21 C20 102.4(9) . . ?
N15 C21 H21 111.0 . . ?
N12 C21 N15 114.7(7) . . ?
N12 C21 C20 106.2(8) . . ?
N12 C21 H21 111.0 . . ?
C20 C21 H21 111.0 . . ?
N6 C22 H22 122.9 . . ?
N15 C22 N6 114.2(8) . . ?
N15 C22 H22 122.9 . . ?
N15 C23 N14 112.8(10) . . ?
N15 C23 O16 129.5(10) . . ?
O16 C23 N14 117.7(13) . . ?
N1AA C24 N17 112.8(8) . . ?
N1AA C24 H24A 109.0 . . ?
N1AA C24 H24B 109.0 . . ?
N17 C24 H24A 109.0 . . ?
N17 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?
O8 C25 N17 127.4(11) . . ?
O8 C25 N18 125.6(10) . . ?
N17 C25 N18 107.0(7) . . ?
N18 C26 H26A 109.2 . . ?
N18 C26 H26B 109.2 . . ?
N19 C26 N18 111.9(7) . . ?
N19 C26 H26A 109.2 . . ?
N19 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
O9 C27 N19 125.4(9) . . ?
O9 C27 N20 125.8(8) . . ?
N19 C27 N20 108.7(7) . . ?
N20 C28 N21 113.3(7) . . ?
N20 C28 H28 110.8 . . ?
N20 C28 C30 105.0(7) . . ?
N21 C28 H28 110.8 . . ?
N21 C28 C30 105.8(7) . . ?
C30 C28 H28 110.8 . . ?
O10 C29 N21 125.4(9) . . ?
O10 C29 N22 125.8(9) . . ?
N22 C29 N21 108.8(7) . . ?
N19 C30 N22 113.8(7) . . ?
N19 C30 C28 104.5(6) . . ?
N19 C30 H30 111.9 . . ?
N22 C30 C28 102.2(7) . . ?
N22 C30 H30 111.9 . . ?
C28 C30 H30 111.9 . . ?
N22 C31 H31A 108.0 . . ?
N22 C31 H31B 108.0 . . ?
N23 C31 N22 117.1(7) . . ?
N23 C31 H31A 108.0 . . ?
N23 C31 H31B 108.0 . . ?
H31A C31 H31B 107.3 . . ?
O11 C32 N23 125.2(9) . . ?
O11 C32 N24 124.5(9) . . ?
N23 C32 N24 110.3(7) . . ?
N11 C33 H33A 109.3 . . ?
N11 C33 H33B 109.3 . . ?
N24 C33 N11 111.7(7) . . ?
N24 C33 H33A 109.3 . . ?
N24 C33 H33B 109.3 . . ?
H33A C33 H33B 107.9 . . ?
N17 C34 N24 111.1(8) . . ?
N17 C34 H34 112.7 . . ?
N17 C34 C35 105.3(7) . . ?
N24 C34 H34 112.7 . . ?
N24 C34 C35 101.7(7) . . ?
C35 C34 H34 112.7 . . ?
N18 C35 C34 102.5(8) . . ?
N18 C35 H35 112.0 . . ?
N23 C35 N18 112.6(7) . . ?
N23 C35 C34 105.0(7) . . ?
N23 C35 H35 112.0 . . ?
C34 C35 H35 112.0 . . ?
N21 C36 H36A 109.2 . . ?
N21 C36 H36B 109.2 . . ?
N21 C36 N37 112.2(7) . . ?
H36A C36 H36B 107.9 . . ?
N37 C36 H36A 109.2 . . ?
N37 C36 H36B 109.2 . . ?
C38 N37 C36 121.8(9) . . ?
C38 N37 C48 113.7(8) . . ?
C48 N37 C36 121.4(10) . . ?
O12 C38 N25 126.5(10) . . ?
O12 C38 N37 124.5(9) . . ?
N25 C38 N37 109.0(9) . . ?
N25 C39 H39A 109.2 . . ?
N25 C39 H39B 109.2 . . ?
N26 C39 N25 112.2(7) . . ?
N26 C39 H39A 109.2 . . ?
N26 C39 H39B 109.2 . . ?
H39A C39 H39B 107.9 . . ?
O13 C40 N26 125.0(10) . . ?
O13 C40 N27 124.9(10) . . ?
N26 C40 N27 110.1(8) . . ?
N2 C41 H41A 109.2 . . ?
N2 C41 H41B 109.2 . . ?
N27 C41 N2 112.0(8) . . ?
N27 C41 H41A 109.2 . . ?
N27 C41 H41B 109.2 . . ?
H41A C41 H41B 107.9 . . ?
N27 C42 H42 110.9 . . ?
N27 C42 C44 104.7(7) . . ?
N28 C42 N27 115.9(7) . . ?
N28 C42 H42 110.9 . . ?
N28 C42 C44 103.0(7) . . ?
C44 C42 H42 110.9 . . ?
O14 C43 N28 125.6(8) . . ?
O14 C43 N29 125.8(10) . . ?
N29 C43 N28 108.6(7) . . ?
N26 C44 N29 112.2(7) . . ?
N26 C44 C42 103.6(8) . . ?
N26 C44 H44 112.4 . . ?
N29 C44 C42 103.0(7) . . ?
N29 C44 H44 112.4 . . ?
C42 C44 H44 112.4 . . ?
N29 C45 N30 112.9(8) . . ?
N29 C45 H45A 109.0 . . ?
N29 C45 H45B 109.0 . . ?
N30 C45 H45A 109.0 . . ?
N30 C45 H45B 109.0 . . ?
H45A C45 H45B 107.8 . . ?
O15 C46 N30 130.7(9) . . ?
O15 C46 N31 124.0(9) . . ?
N30 C46 N31 105.2(7) . . ?
N20 C47 N31 113.7(8) . . ?
N20 C47 H47A 108.8 . . ?
N20 C47 H47B 108.8 . . ?
N31 C47 H47A 108.8 . . ?
N31 C47 H47B 108.8 . . ?
H47A C47 H47B 107.7 . . ?
N31 C48 H48 111.4 . . ?
N31 C48 C49 102.5(7) . . ?
N37 C48 N31 118.4(8) . . ?
N37 C48 H48 111.4 . . ?
N37 C48 C49 100.8(9) . . ?
C49 C48 H48 111.4 . . ?
N25 C49 N30 114.3(8) . . ?
N25 C49 C48 105.2(8) . . ?
N25 C49 H49 111.7 . . ?
N30 C49 C48 101.7(7) . . ?
N30 C49 H49 111.7 . . ?
C48 C49 H49 111.7 . . ?
N1 C50 H50A 108.8 . . ?
N1 C50 H50B 108.8 . . ?
N28 C50 N1 113.7(6) . . ?
N28 C50 H50A 108.8 . . ?
N28 C50 H50B 108.8 . . ?
H50A C50 H50B 107.7 . . ?
C80 O18 C81 119.9(12) . . ?
C83 O19 C82 106.5(13) . . ?
C84 O20 C85 108.9(13) . . ?
C100 O21 C99 120.3(12) . . ?
C101 O22 C102 105.1(10) . . ?
N33 N32 H32 120.3 . . ?
C51 N32 H32 120.3 . . ?
C51 N32 N33 119.4(7) . . ?
C52 N33 N32 114.4(7) . . ?
C59 N34 C60 120.2(6) . . ?
C59 N34 C92 121.5(6) . . ?
C92 N34 C60 118.2(6) . . ?
C66 N35 C65 121.2(7) . . ?
C70 N35 C65 119.5(7) . . ?
C70 N35 C66 119.2(7) . . ?
C75 N36 N0AA 114.8(8) . . ?
N36 N0AA H0AA 119.2 . . ?
C76 N0AA N36 121.6(10) . . ?
C76 N0AA H0AA 119.2 . . ?
O0AA C51 N32 120.8(8) . . ?
O0AA C51 C96 122.7(8) . . ?
N32 C51 C96 116.5(8) . . ?
N33 C52 H52 119.1 . . ?
N33 C52 C53 121.8(7) . . ?
C53 C52 H52 119.1 . . ?
C54 C53 C52 118.6(7) . . ?
C95 C53 C52 120.3(7) . . ?
C95 C53 C54 121.0(7) . . ?
C53 C54 H54 120.4 . . ?
C55 C54 C53 119.3(8) . . ?
C55 C54 H54 120.4 . . ?
C54 C55 H55 119.3 . . ?
C54 C55 C56 121.3(7) . . ?
C56 C55 H55 119.3 . . ?
C55 C56 C57 121.5(7) . . ?
C94 C56 C55 118.3(7) . . ?
C94 C56 C57 120.1(7) . . ?
C58 C57 C56 121.9(7) . . ?
C58 C57 C93 116.9(6) . . ?
C93 C57 C56 121.1(7) . . ?
C57 C58 H58 118.3 . . ?
C57 C58 C59 123.3(7) . . ?
C59 C58 H58 118.3 . . ?
N34 C59 C58 118.2(7) . . ?
N34 C59 H59 120.9 . . ?
C58 C59 H59 120.9 . . ?
N34 C60 H60A 108.5 . . ?
N34 C60 H60B 108.5 . . ?
H60A C60 H60B 107.5 . . ?
C61 C60 N34 115.1(6) . . ?
C61 C60 H60A 108.5 . . ?
C61 C60 H60B 108.5 . . ?
C62 C61 C60 121.3(7) . . ?
C62 C61 C91 116.4(7) . . ?
C91 C61 C60 122.1(7) . . ?
C61 C62 H62 118.4 . . ?
C63 C62 C61 123.3(7) . . ?
C63 C62 H62 118.4 . . ?
C62 C63 H63 119.7 . . ?
C62 C63 C64 120.6(7) . . ?
C64 C63 H63 119.7 . . ?
C63 C64 C65 120.3(7) . . ?
C90 C64 C63 118.8(7) . . ?
C90 C64 C65 120.9(8) . . ?
N35 C65 H65A 108.5 . . ?
N35 C65 H65B 108.5 . . ?
C64 C65 N35 115.2(8) . . ?
C64 C65 H65A 108.5 . . ?
C64 C65 H65B 108.5 . . ?
H65A C65 H65B 107.5 . . ?
N35 C66 H66 119.3 . . ?
N35 C66 C67 121.5(8) . . ?
C67 C66 H66 119.3 . . ?
C66 C67 H67 119.5 . . ?
C66 C67 C68 120.9(8) . . ?
C68 C67 H67 119.5 . . ?
C67 C68 C71 123.1(8) . . ?
C69 C68 C67 118.0(8) . . ?
C69 C68 C71 118.8(7) . . ?
C68 C69 H69 121.2 . . ?
C68 C69 C70 117.5(8) . . ?
C70 C69 H69 121.2 . . ?
N35 C70 C69 122.6(8) . . ?
N35 C70 H70 118.7 . . ?
C69 C70 H70 118.7 . . ?
C72 C71 C68 122.3(7) . . ?
C72 C71 C89 117.6(8) . . ?
C89 C71 C68 120.0(8) . . ?
C71 C72 H72 118.7 . . ?
C73 C72 C71 122.6(8) . . ?
C73 C72 H72 118.7 . . ?
C72 C73 H73 119.9 . . ?
C72 C73 C74 120.2(9) . . ?
C74 C73 H73 119.9 . . ?
C73 C74 C75 118.8(8) . . ?
C88 C74 C73 116.9(8) . . ?
C88 C74 C75 124.2(8) . . ?
N36 C75 C74 120.1(9) . . ?
N36 C75 H75 120.0 . . ?
C74 C75 H75 120.0 . . ?
O17 C76 C77 117.8(9) . . ?
N0AA C76 O17 121.5(11) . . ?
N0AA C76 C77 120.6(11) . . ?
C87 C77 C76 119.2(8) . . ?
C87 C77 C78 120.0 . . ?
C78 C77 C76 120.7(8) . . ?
C77 C87 H87 120.0 . . ?
C77 C87 C86 120.0 . . ?
C86 C87 H87 120.0 . . ?
C87 C86 H86 120.0 . . ?
C80 C86 C87 120.0 . . ?
C80 C86 H86 120.0 . . ?
C86 C80 O18 128.8(9) . . ?
C79 C80 O18 111.2(9) . . ?
C79 C80 C86 120.0 . . ?
C80 C79 H79 120.0 . . ?
C80 C79 C78 120.0 . . ?
C78 C79 H79 120.0 . . ?
C77 C78 H78 120.0 . . ?
C79 C78 C77 120.0 . . ?
C79 C78 H78 120.0 . . ?
O18 C81 H81A 111.5 . . ?
O18 C81 H81B 111.5 . . ?
H81A C81 H81B 109.3 . . ?
C82 C81 O18 101.3(15) . . ?
C82 C81 H81A 111.5 . . ?
C82 C81 H81B 111.5 . . ?
O19 C82 H82A 111.3 . . ?
O19 C82 H82B 111.3 . . ?
C81 C82 O19 102.4(12) . . ?
C81 C82 H82A 111.3 . . ?
C81 C82 H82B 111.3 . . ?
H82A C82 H82B 109.2 . . ?
O19 C83 H83A 111.5 . . ?
O19 C83 H83B 111.5 . . ?
H83A C83 H83B 109.4 . . ?
C84 C83 O19 101.2(16) . . ?
C84 C83 H83A 111.5 . . ?
C84 C83 H83B 111.5 . . ?
O20 C84 C83 104.4(17) . . ?
O20 C84 H84A 110.9 . . ?
O20 C84 H84B 110.9 . . ?
C83 C84 H84A 110.9 . . ?
C83 C84 H84B 110.9 . . ?
H84A C84 H84B 108.9 . . ?
O20 C85 H85A 110.7 . . ?
O20 C85 H85B 110.7 . . ?
H85A C85 H85B 108.8 . . ?
C102 C85 O20 105.1(15) 2_666 . ?
C102 C85 H85A 110.7 2_666 . ?
C102 C85 H85B 110.7 2_666 . ?
C74 C88 H88 119.6 . . ?
C89 C88 C74 120.8(8) . . ?
C89 C88 H88 119.6 . . ?
C71 C89 H89 119.3 . . ?
C88 C89 C71 121.4(9) . . ?
C88 C89 H89 119.3 . . ?
C64 C90 H90 119.6 . . ?
C64 C90 C91 120.8(8) . . ?
C91 C90 H90 119.6 . . ?
C61 C91 H91 120.0 . . ?
C90 C91 C61 119.9(7) . . ?
C90 C91 H91 120.0 . . ?
N34 C92 H92 119.6 . . ?
N34 C92 C93 120.8(6) . . ?
C93 C92 H92 119.6 . . ?
C57 C93 H93 120.5 . . ?
C92 C93 C57 119.0(7) . . ?
C92 C93 H93 120.5 . . ?
C56 C94 H94 120.1 . . ?
C56 C94 C95 119.8(8) . . ?
C95 C94 H94 120.1 . . ?
C53 C95 C94 120.2(8) . . ?
C53 C95 H95 119.9 . . ?
C94 C95 H95 119.9 . . ?
C51 C96 C97 124.1(8) . . ?
C104 C96 C51 118.1(8) . . ?
C104 C96 C97 117.7(7) . . ?
C96 C97 H97 121.0 . . ?
C98 C97 C96 118.1(8) . . ?
C98 C97 H97 121.0 . . ?
C97 C98 H98 119.5 . . ?
C99 C98 C97 121.0(9) . . ?
C99 C98 H98 119.5 . . ?
O21 C99 C98 125.3(11) . . ?
C103 C99 O21 113.4(10) . . ?
C103 C99 C98 121.3(8) . . ?
O21 C100 H10A 110.9 . . ?
O21 C100 H10B 110.9 . . ?
O21 C100 C101 104.3(12) . . ?
H10A C100 H10B 108.9 . . ?
C101 C100 H10A 110.9 . . ?
C101 C100 H10B 110.9 . . ?
O22 C101 C100 105.9(10) . . ?
O22 C101 H10C 110.6 . . ?
O22 C101 H10D 110.6 . . ?
C100 C101 H10C 110.6 . . ?
C100 C101 H10D 110.6 . . ?
H10C C101 H10D 108.7 . . ?
O22 C102 C85 101.8(14) . 2_666 ?
O22 C102 H10E 111.4 . . ?
O22 C102 H10F 111.4 . . ?
C85 C102 H10E 111.4 2_666 . ?
C85 C102 H10F 111.4 2_666 . ?
H10E C102 H10F 109.3 . . ?
C99 C103 H103 120.3 . . ?
C99 C103 C104 119.4(10) . . ?
C104 C103 H103 120.3 . . ?
C96 C104 C103 122.4(10) . . ?
C96 C104 H104 118.8 . . ?
C103 C104 H104 118.8 . . ?
H23A O23 H23B 109.5 . . ?
H24C O24 H24D 109.5 . . ?
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
O1 C1 1.241(9) . ?
O2 C3 1.227(10) . ?
O3 C6 1.271(10) . ?
O4 C8 1.186(10) . ?
O5 C13 1.197(11) . ?
O6 C15 1.223(10) . ?
O7 C17 1.285(11) . ?
O8 C25 1.186(9) . ?
O9 C27 1.226(9) . ?
O10 C29 1.206(10) . ?
O11 C32 1.265(9) . ?
O12 C38 1.195(11) . ?
O13 C40 1.209(11) . ?
O14 C43 1.205(9) . ?
O15 C46 1.178(9) . ?
N1 C1 1.369(10) . ?
N1 C2 1.459(10) . ?
N1 C50 1.488(11) . ?
N2 C2 1.431(10) . ?
N2 C3 1.330(13) . ?
N2 C41 1.448(13) . ?
N3 C3 1.379(13) . ?
N3 C4 1.469(10) . ?
N3 C9 1.390(13) . ?
N4 C1 1.383(11) . ?
N4 C4 1.459(10) . ?
N4 C5 1.459(11) . ?
N5 C5 1.422(10) . ?
N5 C6 1.329(11) . ?
N5 C10 1.460(10) . ?
N6 C6 1.355(10) . ?
N6 C7 1.451(12) . ?
N6 C22 1.436(12) . ?
N7 C7 1.444(10) . ?
N7 C8 1.353(13) . ?
N7 C11 1.437(11) . ?
N8 C8 1.424(11) . ?
N8 C9 1.431(12) . ?
N8 C10 1.457(11) . ?
N9 C13 1.419(14) . ?
N9 C14 1.405(12) . ?
N9 C20 1.468(12) . ?
N10 C14 1.468(13) . ?
N10 C15 1.401(12) . ?
N10 C18 1.403(13) . ?
N11 C15 1.342(12) . ?
N11 C16 1.461(11) . ?
N11 C33 1.465(12) . ?
N1AA C16 1.399(11) . ?
N1AA C17 1.317(12) . ?
N1AA C24 1.465(14) . ?
N13 C17 1.390(14) . ?
N13 C18 1.457(11) . ?
N13 C19 1.409(15) . ?
N14 C19 1.436(16) . ?
N14 C20 1.444(13) . ?
N14 C23 1.419(12) . ?
N15 C21 1.488(11) . ?
N15 C22 1.387(12) . ?
N15 C23 1.270(15) . ?
O16 C23 1.303(13) . ?
N17 C24 1.478(12) . ?
N17 C25 1.388(12) . ?
N17 C34 1.450(11) . ?
N18 C25 1.409(13) . ?
N18 C26 1.516(13) . ?
N18 C35 1.478(9) . ?
N19 C26 1.389(12) . ?
N19 C27 1.384(11) . ?
N19 C30 1.438(11) . ?
N20 C27 1.400(11) . ?
N20 C28 1.448(10) . ?
N20 C47 1.431(12) . ?
N21 C28 1.458(11) . ?
N21 C29 1.407(12) . ?
N21 C36 1.402(12) . ?
N22 C29 1.346(11) . ?
N22 C30 1.478(10) . ?
N22 C31 1.431(11) . ?
N23 C31 1.416(12) . ?
N23 C32 1.340(12) . ?
N23 C35 1.456(10) . ?
N24 C32 1.364(12) . ?
N24 C33 1.457(11) . ?
N24 C34 1.464(10) . ?
N25 C38 1.342(11) . ?
N25 C39 1.478(12) . ?
N25 C49 1.429(12) . ?
N26 C39 1.366(12) . ?
N26 C40 1.374(13) . ?
N26 C44 1.464(10) . ?
N27 C40 1.397(12) . ?
N27 C41 1.433(12) . ?
N27 C42 1.448(11) . ?
N28 C42 1.440(10) . ?
N28 C43 1.374(12) . ?
N28 C50 1.396(11) . ?
N29 C43 1.354(11) . ?
N29 C44 1.481(10) . ?
N29 C45 1.458(13) . ?
N30 C45 1.480(11) . ?
N30 C46 1.329(12) . ?
N30 C49 1.485(11) . ?
N31 C46 1.424(11) . ?
N31 C47 1.455(12) . ?
N31 C48 1.427(11) . ?
C2 H2 1.0000 . ?
C2 C4 1.549(14) . ?
C4 H4 1.0000 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C7 H7 1.0000 . ?
C7 C10 1.499(14) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10 1.0000 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 N12 1.419(13) . ?
N12 C13 1.372(13) . ?
N12 C21 1.425(13) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C16 H16 1.0000 . ?
C16 C18 1.504(16) . ?
C18 H18 1.0000 . ?
C19 H19 0.9500 . ?
C20 H20 1.0000 . ?
C20 C21 1.530(14) . ?
C21 H21 1.0000 . ?
C22 H22 0.9500 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C28 H28 1.0000 . ?
C28 C30 1.525(13) . ?
C30 H30 1.0000 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34 1.0000 . ?
C34 C35 1.544(14) . ?
C35 H35 1.0000 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 N37 1.449(12) . ?
N37 C38 1.384(13) . ?
N37 C48 1.413(12) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42 1.0000 . ?
C42 C44 1.557(14) . ?
C44 H44 1.0000 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48 1.0000 . ?
C48 C49 1.577(15) . ?
C49 H49 1.0000 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
O0AA C51 1.205(10) . ?
O17 C76 1.341(13) . ?
O18 C80 1.520(13) . ?
O18 C81 1.62(2) . ?
O19 C82 1.559(13) . ?
O19 C83 1.528(15) . ?
O20 C84 1.438(15) . ?
O20 C85 1.598(15) . ?
O21 C99 1.388(11) . ?
O21 C100 1.360(13) . ?
O22 C101 1.433(13) . ?
O22 C102 1.465(12) . ?
N32 H32 0.8800 . ?
N32 N33 1.420(8) . ?
N32 C51 1.368(10) . ?
N33 C52 1.241(10) . ?
N34 C59 1.346(9) . ?
N34 C60 1.486(9) . ?
N34 C92 1.350(9) . ?
N35 C65 1.480(11) . ?
N35 C66 1.347(10) . ?
N35 C70 1.345(10) . ?
N36 N0AA 1.387(11) . ?
N36 C75 1.309(11) . ?
N0AA H0AA 0.8800 . ?
N0AA C76 1.281(12) . ?
C51 C96 1.429(11) . ?
C52 H52 0.9500 . ?
C52 C53 1.496(10) . ?
C53 C54 1.385(11) . ?
C53 C95 1.342(11) . ?
C54 H54 0.9500 . ?
C54 C55 1.360(10) . ?
C55 H55 0.9500 . ?
C55 C56 1.411(11) . ?
C56 C57 1.478(9) . ?
C56 C94 1.372(10) . ?
C57 C58 1.365(10) . ?
C57 C93 1.412(10) . ?
C58 H58 0.9500 . ?
C58 C59 1.387(10) . ?
C59 H59 0.9500 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C61 1.466(11) . ?
C61 C62 1.400(10) . ?
C61 C91 1.431(11) . ?
C62 H62 0.9500 . ?
C62 C63 1.330(11) . ?
C63 H63 0.9500 . ?
C63 C64 1.425(11) . ?
C64 C65 1.473(12) . ?
C64 C90 1.361(11) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 H66 0.9500 . ?
C66 C67 1.347(11) . ?
C67 H67 0.9500 . ?
C67 C68 1.407(11) . ?
C68 C69 1.396(11) . ?
C68 C71 1.474(11) . ?
C69 H69 0.9500 . ?
C69 C70 1.401(12) . ?
C70 H70 0.9500 . ?
C71 C72 1.366(12) . ?
C71 C89 1.386(11) . ?
C72 H72 0.9500 . ?
C72 C73 1.365(12) . ?
C73 H73 0.9500 . ?
C73 C74 1.424(12) . ?
C74 C75 1.440(12) . ?
C74 C88 1.388(12) . ?
C75 H75 0.9500 . ?
C76 C77 1.461(13) . ?
C77 C87 1.3900 . ?
C77 C78 1.3900 . ?
C87 H87 0.9500 . ?
C87 C86 1.3900 . ?
C86 H86 0.9500 . ?
C86 C80 1.3900 . ?
C80 C79 1.3900 . ?
C79 H79 0.9500 . ?
C79 C78 1.3900 . ?
C78 H78 0.9500 . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.407(19) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C84 1.513(16) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C102 1.50(2) 2_666 ?
C88 H88 0.9500 . ?
C88 C89 1.384(13) . ?
C89 H89 0.9500 . ?
C90 H90 0.9500 . ?
C90 C91 1.414(12) . ?
C91 H91 0.9500 . ?
C92 H92 0.9500 . ?
C92 C93 1.396(10) . ?
C93 H93 0.9500 . ?
C94 H94 0.9500 . ?
C94 C95 1.414(10) . ?
C95 H95 0.9500 . ?
C96 C97 1.441(12) . ?
C96 C104 1.396(12) . ?
C97 H97 0.9500 . ?
C97 C98 1.413(11) . ?
C98 H98 0.9500 . ?
C98 C99 1.388(14) . ?
C99 C103 1.345(15) . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
C100 C101 1.557(14) . ?
C101 H10C 0.9900 . ?
C101 H10D 0.9900 . ?
C102 H10E 0.9900 . ?
C102 H10F 0.9900 . ?
C103 H103 0.9500 . ?
C103 C104 1.398(13) . ?
C104 H104 0.9500 . ?
O23 H23A 0.8702 . ?
O23 H23B 0.8699 . ?
O24 H24C 0.8699 . ?
O24 H24D 0.8699 . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.460 -0.226 -0.350 2815.1 646.6 ?
