#------------------------------------------------------------------------------
#$Date: 2020-07-14 06:11:00 +0300 (Tue, 14 Jul 2020) $
#$Revision: 254271 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/08/7240856.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_7240856
loop_
_publ_author_name
'Kappler-Gratias, Sandrine'
'Bucher, Léo'
'Desbois, Nicolas'
'Rousselin, Yoann'
'Bystricky, Kerstin'
'Gros, Claude P.'
'Gallardo, Franck'
_publ_section_title
;
 A3- and A2B-fluorocorroles: synthesis, X-ray characterization and
 antiviral activity evaluation against human cytomegalovirus infection
;
_journal_name_full               'RSC Medicinal Chemistry'
_journal_paper_doi               10.1039/D0MD00127A
_journal_year                    2020
_chemical_formula_moiety         'C37 H12 F14 N4, 2(C2 H6 O)'
_chemical_formula_sum            'C41 H24 F14 N4 O2'
_chemical_formula_weight         870.64
_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_creation_date             2019-02-13
_audit_creation_method
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-04-16 deposited with the CCDC.	2020-07-13 downloaded from the CCDC.
;
_cell_angle_alpha                94.1124(12)
_cell_angle_beta                 90.7528(12)
_cell_angle_gamma                96.7722(12)
_cell_formula_units_Z            4
_cell_length_a                   7.6090(3)
_cell_length_b                   18.3265(7)
_cell_length_c                   25.6198(10)
_cell_measurement_reflns_used    9954
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      66.63
_cell_measurement_theta_min      3.09
_cell_volume                     3537.7(2)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2016)'
_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      100(1)
_diffrn_detector                 CMOS
_diffrn_detector_area_resol_mean '1024 x 1024'
_diffrn_detector_type            'Photon 100'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans''
_diffrn_radiation_collimation    '0.6 mm'
_diffrn_radiation_monochromator  'TRIUMPH curved crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            23668
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        66.685
_diffrn_reflns_theta_max         66.685
_diffrn_reflns_theta_min         2.881
_diffrn_source                   'X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'Siemens KFF Mo 2K-90C'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.354
_exptl_absorpt_correction_T_max  0.73
_exptl_absorpt_correction_T_min  0.60
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 78110 reflections, Rint = 0.0353
 (64251 with I > 3sig(I), Rint = 0.0342)
;
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_description       plate
_exptl_crystal_F_000             1760
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Ethanol'
_exptl_crystal_size_max          0.571
_exptl_crystal_size_mid          0.194
_exptl_crystal_size_min          0.148
_refine_diff_density_max         0.625
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1126
_refine_ls_number_reflns         23668
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0361
_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)+(0.0455P)²+1.1610P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0910
_refine_ls_wR_factor_ref         0.0945
_reflns_Friedel_coverage         0.000
_reflns_number_gt                21454
_reflns_number_total             23668
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0md00127a2.cif
_cod_data_source_block           Compound_16
_cod_database_code               7240856
_publcif_datablock.id            {c033bb44-a450-4844-aecf-c3eea158bb6e}
_shelx_shelxl_version_number     2018/3
_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   0.825
_shelx_estimated_absorpt_t_min   0.512
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.6069(5)
 0.3931(5)
2. 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, All O(H) groups
3.a Fixed occupancy and ADP/Uiso:
 H2, H3, H4, H1A, H3AA, H4A
3.b Secondary CH2 refined with riding coordinates:
 C39(H39A,H39B), C39A(H39C,H39D), C41(H41A,H41B), C41A(H41C,H41D)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2A), C3(H3A), C7(H7), C8(H8), C12(H12), C13(H13), C16(H16), C17(H17),
 C35(H35), C2A(H2AA), C3A(H3AB), C7A(H7A), C8A(H8A), C12A(H12A), C13A(H13A),
 C16A(H16A), C17A(H17A), C35A(H35A)
3.d Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C38A(H38D,H38E,H38F), C40(H40A,H40B,H40C), C40A(H40D,
 H40E,H40F)
3.e Idealised tetrahedral OH refined as rotating group:
 O1(H1), O1A(H1AA), O2(H2B), O2A(H2AB)
;
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a MITIGEN holder oil'
_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
F1 F 0.68296(14) 0.50912(6) 0.62938(5) 0.0315(3) Uani 1 1 d . . . . .
F2 F 0.64103(16) 0.36143(6) 0.62593(5) 0.0342(3) Uani 1 1 d . . . . .
F3 F 0.31193(19) 0.28562(6) 0.61404(5) 0.0422(3) Uani 1 1 d . . . . .
F4 F 0.02545(16) 0.35888(6) 0.60486(5) 0.0361(3) Uani 1 1 d . . . . .
F5 F 0.06384(14) 0.50650(6) 0.60820(4) 0.0272(2) Uani 1 1 d . . . . .
F6 F 0.55220(14) 0.81910(7) 0.46030(4) 0.0295(2) Uani 1 1 d . . . . .
F7 F 0.51502(15) 0.84521(6) 0.35936(4) 0.0297(2) Uani 1 1 d . . . . .
F8 F -0.09564(14) 0.85369(7) 0.38180(4) 0.0305(2) Uani 1 1 d . . . . .
F9 F -0.06114(14) 0.82226(7) 0.48200(4) 0.0299(2) Uani 1 1 d . . . . .
F10 F 0.04645(13) 1.02679(5) 0.69461(4) 0.0214(2) Uani 1 1 d . . . . .
F11 F 0.01541(14) 1.15868(6) 0.74312(4) 0.0274(2) Uani 1 1 d . . . . .
F12 F 0.29946(16) 1.24067(6) 0.79035(4) 0.0295(2) Uani 1 1 d . . . . .
F13 F 0.62033(15) 1.18821(6) 0.79047(4) 0.0285(2) Uani 1 1 d . . . . .
F14 F 0.65393(13) 1.05494(6) 0.74454(4) 0.0261(2) Uani 1 1 d . . . . .
N1 N 0.34131(18) 0.71316(8) 0.59026(5) 0.0182(3) Uani 1 1 d . . . . .
N2 N 0.30868(19) 0.86898(8) 0.61897(5) 0.0174(3) Uani 1 1 d . . . . .
H2 H 0.323(3) 0.8279(12) 0.6339(8) 0.021 Uiso 1 1 d . . . . .
N3 N 0.48802(19) 0.84467(8) 0.70994(6) 0.0178(3) Uani 1 1 d . . . . .
H3 H 0.550(3) 0.8420(11) 0.6820(9) 0.021 Uiso 1 1 d . . . . .
N4 N 0.48658(19) 0.70303(8) 0.68254(6) 0.0186(3) Uani 1 1 d . . . . .
H4 H 0.455(3) 0.7276(12) 0.6579(9) 0.022 Uiso 1 1 d . . . . .
C1 C 0.3440(2) 0.63769(9) 0.58500(7) 0.0187(3) Uani 1 1 d . . . . .
C2 C 0.2950(2) 0.61043(10) 0.53183(7) 0.0215(4) Uani 1 1 d . . . . .
H2A H 0.284063 0.560505 0.518124 0.026 Uiso 1 1 calc R . . . .
C3 C 0.2678(2) 0.66946(10) 0.50524(7) 0.0203(3) Uani 1 1 d . . . . .
H3A H 0.236464 0.668994 0.469189 0.024 Uiso 1 1 calc R . . . .
C4 C 0.2957(2) 0.73349(9) 0.54228(6) 0.0180(3) Uani 1 1 d . . . . .
C5 C 0.2716(2) 0.80629(9) 0.53065(6) 0.0176(3) Uani 1 1 d . . . . .
C6 C 0.2786(2) 0.86863(9) 0.56604(6) 0.0176(3) Uani 1 1 d . . . . .
C7 C 0.2639(2) 0.94363(9) 0.55613(7) 0.0194(3) Uani 1 1 d . . . . .
H7 H 0.240130 0.961021 0.523013 0.023 Uiso 1 1 calc R . . . .
C8 C 0.2897(2) 0.98586(9) 0.60223(7) 0.0194(3) Uani 1 1 d . . . . .
H8 H 0.285523 1.037535 0.606627 0.023 Uiso 1 1 calc R . . . .
C9 C 0.3239(2) 0.93958(9) 0.64279(7) 0.0182(3) Uani 1 1 d . . . . .
C10 C 0.3698(2) 0.95917(9) 0.69578(6) 0.0178(3) Uani 1 1 d . . . . .
C11 C 0.4294(2) 0.90894(9) 0.72957(6) 0.0176(3) Uani 1 1 d . . . . .
C12 C 0.4204(2) 0.90525(10) 0.78452(7) 0.0197(3) Uani 1 1 d . . . . .
H12 H 0.387271 0.942514 0.808850 0.024 Uiso 1 1 calc R . . . .
C13 C 0.4686(2) 0.83763(10) 0.79652(7) 0.0204(3) Uani 1 1 d . . . . .
H13 H 0.473946 0.820316 0.830514 0.024 Uiso 1 1 calc R . . . .
C14 C 0.5082(2) 0.79929(9) 0.74950(7) 0.0184(3) Uani 1 1 d . . . . .
C15 C 0.5188(2) 0.72446(10) 0.73411(6) 0.0189(3) Uani 1 1 d . . . . .
C16 C 0.5302(2) 0.65928(10) 0.76004(7) 0.0207(3) Uani 1 1 d . . . . .
H16 H 0.556588 0.656718 0.796166 0.025 Uiso 1 1 calc R . . . .
C17 C 0.4961(2) 0.60033(10) 0.72334(7) 0.0215(4) Uani 1 1 d . . . . .
H17 H 0.495329 0.549852 0.729677 0.026 Uiso 1 1 calc R . . . .
C18 C 0.4623(2) 0.62833(9) 0.67440(7) 0.0189(3) Uani 1 1 d . . . . .
C19 C 0.3964(2) 0.59584(9) 0.62548(7) 0.0191(3) Uani 1 1 d . . . . .
C20 C 0.3752(2) 0.51400(10) 0.61882(7) 0.0201(3) Uani 1 1 d . . . . .
C21 C 0.5184(2) 0.47385(10) 0.62309(7) 0.0230(4) Uani 1 1 d . . . . .
C22 C 0.4992(3) 0.39770(10) 0.62131(7) 0.0256(4) Uani 1 1 d . . . . .
C23 C 0.3331(3) 0.35878(10) 0.61483(7) 0.0279(4) Uani 1 1 d . . . . .
C24 C 0.1879(3) 0.39639(10) 0.60998(7) 0.0259(4) Uani 1 1 d . . . . .
C25 C 0.2101(2) 0.47251(10) 0.61181(7) 0.0217(4) Uani 1 1 d . . . . .
C26 C 0.3505(2) 1.03409(9) 0.71884(6) 0.0179(3) Uani 1 1 d . . . . .
C27 C 0.1915(2) 1.06452(9) 0.71840(6) 0.0186(3) Uani 1 1 d . . . . .
C28 C 0.1732(2) 1.13283(10) 0.74272(7) 0.0207(3) Uani 1 1 d . . . . .
C29 C 0.3174(3) 1.17470(9) 0.76741(7) 0.0222(4) Uani 1 1 d . . . . .
C30 C 0.4781(2) 1.14731(10) 0.76778(7) 0.0217(4) Uani 1 1 d . . . . .
C31 C 0.4922(2) 1.07819(10) 0.74424(7) 0.0200(3) Uani 1 1 d . . . . .
C32 C 0.2465(2) 0.82007(9) 0.47432(6) 0.0173(3) Uani 1 1 d . . . . .
C33 C 0.3905(2) 0.82629(9) 0.44139(7) 0.0200(3) Uani 1 1 d . . . . .
C34 C 0.3713(2) 0.84087(10) 0.38951(7) 0.0209(3) Uani 1 1 d . . . . .
C35 C 0.2091(2) 0.85118(9) 0.36865(7) 0.0218(4) Uani 1 1 d . . . . .
H35 H 0.196755 0.862408 0.333259 0.026 Uiso 1 1 calc R . . . .
C36 C 0.0660(2) 0.84470(9) 0.40069(7) 0.0211(4) Uani 1 1 d . . . . .
C37 C 0.0836(2) 0.82886(9) 0.45239(7) 0.0199(3) Uani 1 1 d . . . . .
F1A F 1.16096(13) 1.03077(6) 0.87158(4) 0.0272(2) Uani 1 1 d . . . . .
F2A F 1.14140(14) 1.17587(6) 0.87444(4) 0.0271(2) Uani 1 1 d . . . . .
F3A F 0.82571(16) 1.22874(6) 0.88751(5) 0.0320(3) Uani 1 1 d . . . . .
F4A F 0.52675(14) 1.13447(6) 0.89846(5) 0.0306(2) Uani 1 1 d . . . . .
F5A F 0.54345(13) 0.98913(6) 0.89740(4) 0.0252(2) Uani 1 1 d . . . . .
F6A F 1.03048(13) 0.65621(6) 1.03306(4) 0.0247(2) Uani 1 1 d . . . . .
F7A F 0.98910(15) 0.61880(6) 1.13150(4) 0.0296(2) Uani 1 1 d . . . . .
F8A F 0.39076(14) 0.65942(6) 1.12327(4) 0.0274(2) Uani 1 1 d . . . . .
F9A F 0.43174(13) 0.69957(6) 1.02467(4) 0.0257(2) Uani 1 1 d . . . . .
F10A F 0.56810(13) 0.46740(6) 0.79400(4) 0.0231(2) Uani 1 1 d . . . . .
F11A F 0.53705(15) 0.33424(6) 0.74263(5) 0.0330(3) Uani 1 1 d . . . . .
F12A F 0.82813(17) 0.27519(6) 0.70749(5) 0.0358(3) Uani 1 1 d . . . . .
F13A F 1.15499(15) 0.35221(6) 0.72466(4) 0.0313(3) Uani 1 1 d . . . . .
F14A F 1.18873(13) 0.48691(6) 0.77409(4) 0.0267(2) Uani 1 1 d . . . . .
N1A N 0.80128(18) 0.80210(8) 0.91414(6) 0.0171(3) Uani 1 1 d . . . . .
H1A H 0.816(3) 0.7732(12) 0.8867(9) 0.020 Uiso 1 1 d . . . . .
N2A N 0.83552(18) 0.64752(8) 0.88246(5) 0.0170(3) Uani 1 1 d . . . . .
N3A N 0.98323(19) 0.68705(8) 0.79497(6) 0.0180(3) Uani 1 1 d . . . . .
H3AA H 0.951(3) 0.6978(12) 0.8254(9) 0.022 Uiso 1 1 d . . . . .
N4A N 0.98019(19) 0.82777(8) 0.82213(6) 0.0175(3) Uani 1 1 d . . . . .
H4A H 1.046(3) 0.8102(11) 0.8483(8) 0.021 Uiso 1 1 d . . . . .
C1A C 0.8163(2) 0.87819(9) 0.91805(7) 0.0175(3) Uani 1 1 d . . . . .
C2A C 0.7780(2) 0.89800(9) 0.97144(7) 0.0193(3) Uani 1 1 d . . . . .
H2AA H 0.773490 0.946733 0.986299 0.023 Uiso 1 1 calc R . . . .
C3A C 0.7491(2) 0.83549(9) 0.99744(7) 0.0184(3) Uani 1 1 d . . . . .
H3AB H 0.721340 0.833405 1.033386 0.022 Uiso 1 1 calc R . . . .
C4A C 0.7674(2) 0.77365(9) 0.96154(6) 0.0168(3) Uani 1 1 d . . . . .
C5A C 0.7598(2) 0.69862(9) 0.97041(6) 0.0163(3) Uani 1 1 d . . . . .
C6A C 0.7866(2) 0.63996(9) 0.93305(6) 0.0164(3) Uani 1 1 d . . . . .
C7A C 0.7591(2) 0.56247(9) 0.94291(7) 0.0185(3) Uani 1 1 d . . . . .
H7A H 0.725349 0.542625 0.975042 0.022 Uiso 1 1 calc R . . . .
C8A C 0.7906(2) 0.52384(9) 0.89767(7) 0.0184(3) Uani 1 1 d . . . . .
H8A H 0.781285 0.471740 0.891837 0.022 Uiso 1 1 calc R . . . .
C9A C 0.8409(2) 0.57699(9) 0.85995(6) 0.0169(3) Uani 1 1 d . . . . .
C10A C 0.8966(2) 0.56060(9) 0.80845(6) 0.0168(3) Uani 1 1 d . . . . .
C11A C 0.9636(2) 0.61549(9) 0.77566(6) 0.0174(3) Uani 1 1 d . . . . .
C12A C 0.9997(2) 0.61638(10) 0.72128(7) 0.0204(3) Uani 1 1 d . . . . .
H12A H 1.001893 0.574405 0.697387 0.024 Uiso 1 1 calc R . . . .
C13A C 1.0308(2) 0.68883(10) 0.70946(7) 0.0207(3) Uani 1 1 d . . . . .
H13A H 1.057840 0.705766 0.675979 0.025 Uiso 1 1 calc R . . . .
C14A C 1.0151(2) 0.73371(9) 0.75637(6) 0.0184(3) Uani 1 1 d . . . . .
C15A C 1.0014(2) 0.80881(9) 0.76980(6) 0.0184(3) Uani 1 1 d . . . . .
C16A C 0.9629(2) 0.86852(10) 0.74207(7) 0.0198(3) Uani 1 1 d . . . . .
H16A H 0.968326 0.871386 0.705243 0.024 Uiso 1 1 calc R . . . .
C17A C 0.9155(2) 0.92256(9) 0.77803(7) 0.0200(3) Uani 1 1 d . . . . .
H17A H 0.883573 0.969200 0.770195 0.024 Uiso 1 1 calc R . . . .
C18A C 0.9232(2) 0.89608(9) 0.82843(7) 0.0176(3) Uani 1 1 d . . . . .
C19A C 0.8647(2) 0.92329(9) 0.87733(7) 0.0180(3) Uani 1 1 d . . . . .
C20A C 0.8522(2) 1.00365(9) 0.88362(6) 0.0187(3) Uani 1 1 d . . . . .
C21A C 1.0014(2) 1.05450(10) 0.87802(7) 0.0205(3) Uani 1 1 d . . . . .
C22A C 0.9937(2) 1.12937(10) 0.87943(7) 0.0212(4) Uani 1 1 d . . . . .
C23A C 0.8338(3) 1.15681(9) 0.88614(7) 0.0230(4) Uani 1 1 d . . . . .
C24A C 0.6833(2) 1.10839(10) 0.89211(7) 0.0221(4) Uani 1 1 d . . . . .
C25A C 0.6943(2) 1.03353(10) 0.89123(7) 0.0194(3) Uani 1 1 d . . . . .
C26A C 0.8794(2) 0.48347(9) 0.78512(6) 0.0167(3) Uani 1 1 d . . . . .
C27A C 0.7166(2) 0.44072(9) 0.77728(6) 0.0189(3) Uani 1 1 d . . . . .
C28A C 0.6980(2) 0.37153(10) 0.75122(7) 0.0226(4) Uani 1 1 d . . . . .
C29A C 0.8454(3) 0.34190(9) 0.73291(7) 0.0242(4) Uani 1 1 d . . . . .
C30A C 1.0100(2) 0.38161(10) 0.74102(7) 0.0226(4) Uani 1 1 d . . . . .
C31A C 1.0249(2) 0.45106(10) 0.76636(6) 0.0193(3) Uani 1 1 d . . . . .
C32A C 0.7323(2) 0.67886(9) 1.02552(6) 0.0164(3) Uani 1 1 d . . . . .
C33A C 0.8710(2) 0.65766(9) 1.05450(7) 0.0184(3) Uani 1 1 d . . . . .
C34A C 0.8490(2) 0.63798(9) 1.10536(7) 0.0205(3) Uani 1 1 d . . . . .
C35A C 0.6882(2) 0.63744(9) 1.12919(7) 0.0212(4) Uani 1 1 d . . . . .
H35A H 0.672990 0.622931 1.163862 0.025 Uiso 1 1 calc R . . . .
C36A C 0.5499(2) 0.65868(9) 1.10104(7) 0.0202(3) Uani 1 1 d . . . . .
C37A C 0.5714(2) 0.67942(9) 1.05054(7) 0.0187(3) Uani 1 1 d . . . . .
O1 O 0.69318(17) 0.84880(7) 0.62220(5) 0.0257(3) Uani 1 1 d . . . . .
H1 H 0.748096 0.814223 0.610415 0.039 Uiso 1 1 calc GR . . . .
C38 C 0.7643(3) 0.94915(11) 0.56542(8) 0.0298(4) Uani 1 1 d . . . . .
H38A H 0.788922 0.914101 0.536496 0.045 Uiso 1 1 calc GR . . . .
H38B H 0.841580 0.995500 0.563256 0.045 Uiso 1 1 calc GR . . . .
H38C H 0.640300 0.958437 0.563096 0.045 Uiso 1 1 calc GR . . . .
C39 C 0.7981(3) 0.91755(10) 0.61663(7) 0.0266(4) Uani 1 1 d . . . . .
H39A H 0.924839 0.910576 0.619454 0.032 Uiso 1 1 calc R . . . .
H39B H 0.772634 0.953167 0.645647 0.032 Uiso 1 1 calc R . . . .
O1A O 0.81208(17) 0.21467(7) 0.09941(5) 0.0249(3) Uani 1 1 d . . . . .
H1AA H 0.756238 0.251598 0.099859 0.037 Uiso 1 1 calc GR . . . .
C38A C 0.7354(3) 0.13940(15) 0.01887(9) 0.0447(6) Uani 1 1 d . . . . .
H38D H 0.705537 0.181743 0.000726 0.067 Uiso 1 1 calc GR . . . .
H38E H 0.661306 0.094798 0.004772 0.067 Uiso 1 1 calc GR . . . .
H38F H 0.860392 0.133369 0.013595 0.067 Uiso 1 1 calc GR . . . .
C39A C 0.7038(3) 0.15196(12) 0.07560(8) 0.0350(5) Uani 1 1 d . . . . .
H39C H 0.577822 0.158762 0.080589 0.042 Uiso 1 1 calc R . . . .
H39D H 0.727310 0.107748 0.093343 0.042 Uiso 1 1 calc R . . . .
O2 O 0.09539(18) 0.25371(8) 0.40911(6) 0.0311(3) Uani 1 1 d . . . . .
H2B H 0.017798 0.240025 0.430516 0.047 Uiso 1 1 calc GR . . . .
C40 C 0.2267(3) 0.34847(16) 0.47395(9) 0.0486(6) Uani 1 1 d . . . . .
H40A H 0.326919 0.320442 0.478893 0.073 Uiso 1 1 calc GR . . . .
H40B H 0.135437 0.335062 0.499343 0.073 Uiso 1 1 calc GR . . . .
H40C H 0.267106 0.401308 0.479184 0.073 Uiso 1 1 calc GR . . . .
C41 C 0.1510(3) 0.33095(11) 0.41939(8) 0.0304(4) Uani 1 1 d . . . . .
H41A H 0.048551 0.358684 0.414707 0.036 Uiso 1 1 calc R . . . .
H41B H 0.241481 0.347029 0.393857 0.036 Uiso 1 1 calc R . . . .
O2A O 0.40404(18) 0.67841(8) 0.89104(6) 0.0312(3) Uani 1 1 d . . . . .
H2AB H 0.484146 0.683015 0.914323 0.047 Uiso 1 1 calc GR . . . .
C40A C 0.2618(3) 0.56958(12) 0.92982(9) 0.0378(5) Uani 1 1 d . . . . .
H40D H 0.208751 0.518777 0.920916 0.057 Uiso 1 1 calc GR . . . .
H40E H 0.171140 0.598820 0.943943 0.057 Uiso 1 1 calc GR . . . .
H40F H 0.356723 0.569883 0.956103 0.057 Uiso 1 1 calc GR . . . .
C41A C 0.3367(3) 0.60210(11) 0.88162(8) 0.0314(4) Uani 1 1 d . . . . .
H41C H 0.433293 0.574241 0.868771 0.038 Uiso 1 1 calc R . . . .
H41D H 0.243140 0.596942 0.853924 0.038 Uiso 1 1 calc R . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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 N1 C1 106.43(14) . . ?
C6 N2 H2 121.3(14) . . ?
C6 N2 C9 111.58(14) . . ?
C9 N2 H2 127.0(14) . . ?
C11 N3 H3 122.7(14) . . ?
C11 N3 C14 110.29(14) . . ?
C14 N3 H3 120.9(14) . . ?
C15 N4 H4 129.5(15) . . ?
C18 N4 H4 117.2(15) . . ?
C18 N4 C15 111.24(15) . . ?
N1 C1 C2 109.50(15) . . ?
N1 C1 C19 123.97(15) . . ?
C19 C1 C2 126.45(16) . . ?
C1 C2 H2A 126.5 . . ?
C3 C2 C1 107.07(15) . . ?
C3 C2 H2A 126.5 . . ?
C2 C3 H3A 126.6 . . ?
C2 C3 C4 106.86(15) . . ?
C4 C3 H3A 126.6 . . ?
N1 C4 C3 110.11(15) . . ?
N1 C4 C5 125.05(15) . . ?
C5 C4 C3 124.79(15) . . ?
C4 C5 C32 117.37(14) . . ?
C6 C5 C4 127.10(15) . . ?
C6 C5 C32 115.42(15) . . ?
N2 C6 C5 124.99(15) . . ?
N2 C6 C7 105.62(14) . . ?
C5 C6 C7 129.36(15) . . ?
C6 C7 H7 125.7 . . ?
C8 C7 C6 108.52(15) . . ?
C8 C7 H7 125.7 . . ?
C7 C8 H8 125.6 . . ?
C7 C8 C9 108.74(15) . . ?
C9 C8 H8 125.6 . . ?
N2 C9 C8 105.41(14) . . ?
N2 C9 C10 125.46(15) . . ?
C10 C9 C8 129.10(16) . . ?
C9 C10 C11 122.71(15) . . ?
C9 C10 C26 120.08(15) . . ?
C11 C10 C26 117.17(14) . . ?
N3 C11 C10 120.98(15) . . ?
N3 C11 C12 106.65(15) . . ?
C10 C11 C12 131.75(16) . . ?
C11 C12 H12 126.0 . . ?
C13 C12 C11 107.93(15) . . ?
C13 C12 H12 126.0 . . ?
C12 C13 H13 126.1 . . ?
C12 C13 C14 107.87(15) . . ?
C14 C13 H13 126.1 . . ?
N3 C14 C13 107.18(15) . . ?
N3 C14 C15 116.38(15) . . ?
C13 C14 C15 134.22(16) . . ?
N4 C15 C14 116.67(15) . . ?
N4 C15 C16 106.58(15) . . ?
C14 C15 C16 135.98(16) . . ?
C15 C16 H16 126.2 . . ?
C17 C16 C15 107.62(15) . . ?
C17 C16 H16 126.2 . . ?
C16 C17 H17 126.0 . . ?
C16 C17 C18 107.99(15) . . ?
C18 C17 H17 126.0 . . ?
N4 C18 C17 106.32(15) . . ?
N4 C18 C19 119.35(15) . . ?
C19 C18 C17 133.94(16) . . ?
C1 C19 C20 120.63(15) . . ?
C18 C19 C1 122.58(16) . . ?
C18 C19 C20 116.73(15) . . ?
C21 C20 C19 121.91(16) . . ?
C25 C20 C19 122.25(16) . . ?
C25 C20 C21 115.68(16) . . ?
F1 C21 C20 119.90(16) . . ?
F1 C21 C22 117.49(16) . . ?
C22 C21 C20 122.61(17) . . ?
F2 C22 C21 120.46(18) . . ?
F2 C22 C23 119.71(16) . . ?
C23 C22 C21 119.83(17) . . ?
F3 C23 C22 120.57(18) . . ?
F3 C23 C24 120.01(18) . . ?
C22 C23 C24 119.41(17) . . ?
F4 C24 C23 119.68(17) . . ?
F4 C24 C25 120.49(17) . . ?
C23 C24 C25 119.81(18) . . ?
F5 C25 C20 119.92(15) . . ?
F5 C25 C24 117.40(16) . . ?
C24 C25 C20 122.65(17) . . ?
C27 C26 C10 123.28(15) . . ?
C27 C26 C31 115.41(15) . . ?
C31 C26 C10 121.28(15) . . ?
F10 C27 C26 120.33(15) . . ?
F10 C27 C28 117.09(15) . . ?
C28 C27 C26 122.57(16) . . ?
F11 C28 C27 120.50(16) . . ?
F11 C28 C29 119.50(15) . . ?
C27 C28 C29 119.99(16) . . ?
F12 C29 C28 119.77(17) . . ?
F12 C29 C30 120.95(16) . . ?
C30 C29 C28 119.28(16) . . ?
F13 C30 C29 119.87(16) . . ?
F13 C30 C31 120.46(16) . . ?
C29 C30 C31 119.67(16) . . ?
F14 C31 C26 119.77(15) . . ?
F14 C31 C30 117.13(15) . . ?
C30 C31 C26 123.05(16) . . ?
C33 C32 C5 120.41(15) . . ?
C37 C32 C5 123.03(15) . . ?
C37 C32 C33 116.54(15) . . ?
F6 C33 C32 119.54(15) . . ?
F6 C33 C34 119.00(15) . . ?
C34 C33 C32 121.46(16) . . ?
F7 C34 C33 118.75(16) . . ?
F7 C34 C35 120.00(15) . . ?
C35 C34 C33 121.25(16) . . ?
C34 C35 H35 121.1 . . ?
C36 C35 C34 117.77(16) . . ?
C36 C35 H35 121.1 . . ?
F8 C36 C35 119.80(15) . . ?
F8 C36 C37 118.91(16) . . ?
C35 C36 C37 121.29(16) . . ?
F9 C37 C32 119.37(15) . . ?
F9 C37 C36 118.98(15) . . ?
C36 C37 C32 121.65(16) . . ?
C1A N1A H1A 127.7(14) . . ?
C4A N1A H1A 120.3(14) . . ?
C4A N1A C1A 111.84(14) . . ?
C6A N2A C9A 106.27(14) . . ?
C11A N3A H3AA 119.6(15) . . ?
C11A N3A C14A 111.58(14) . . ?
C14A N3A H3AA 126.9(15) . . ?
C15A N4A H4A 122.3(13) . . ?
C18A N4A H4A 121.0(13) . . ?
C18A N4A C15A 110.00(14) . . ?
N1A C1A C2A 104.99(14) . . ?
N1A C1A C19A 125.21(15) . . ?
C19A C1A C2A 129.77(16) . . ?
C1A C2A H2AA 125.6 . . ?
C3A C2A C1A 108.85(15) . . ?
C3A C2A H2AA 125.6 . . ?
C2A C3A H3AB 125.7 . . ?
C2A C3A C4A 108.54(15) . . ?
C4A C3A H3AB 125.7 . . ?
N1A C4A C3A 105.66(14) . . ?
N1A C4A C5A 124.57(15) . . ?
C5A C4A C3A 129.75(15) . . ?
C4A C5A C6A 126.81(15) . . ?
C4A C5A C32A 116.66(14) . . ?
C6A C5A C32A 116.41(14) . . ?
N2A C6A C5A 125.54(15) . . ?
N2A C6A C7A 109.94(14) . . ?
C5A C6A C7A 124.48(15) . . ?
C6A C7A H7A 126.5 . . ?
C8A C7A C6A 107.05(15) . . ?
C8A C7A H7A 126.5 . . ?
C7A C8A H8A 126.6 . . ?
C7A C8A C9A 106.88(15) . . ?
C9A C8A H8A 126.6 . . ?
N2A C9A C8A 109.85(14) . . ?
N2A C9A C10A 124.32(15) . . ?
C10A C9A C8A 125.76(15) . . ?
C9A C10A C26A 120.91(15) . . ?
C11A C10A C9A 122.82(15) . . ?
C11A C10A C26A 116.22(14) . . ?
N3A C11A C10A 118.86(15) . . ?
N3A C11A C12A 106.15(15) . . ?
C10A C11A C12A 134.46(16) . . ?
C11A C12A H12A 126.0 . . ?
C13A C12A C11A 107.91(15) . . ?
C13A C12A H12A 126.0 . . ?
C12A C13A H13A 126.1 . . ?
C12A C13A C14A 107.70(15) . . ?
C14A C13A H13A 126.1 . . ?
N3A C14A C13A 106.43(15) . . ?
N3A C14A C15A 116.54(15) . . ?
C15A C14A C13A 136.34(16) . . ?
N4A C15A C14A 115.89(15) . . ?
N4A C15A C16A 107.34(15) . . ?
C16A C15A C14A 134.87(16) . . ?
C15A C16A H16A 126.1 . . ?
C17A C16A C15A 107.78(15) . . ?
C17A C16A H16A 126.1 . . ?
C16A C17A H17A 126.0 . . ?
C16A C17A C18A 108.01(15) . . ?
C18A C17A H17A 126.0 . . ?
N4A C18A C17A 106.80(14) . . ?
N4A C18A C19A 121.10(15) . . ?
C19A C18A C17A 131.56(16) . . ?
C1A C19A C18A 123.24(15) . . ?
C1A C19A C20A 120.53(15) . . ?
C18A C19A C20A 116.22(15) . . ?
C21A C20A C19A 120.63(15) . . ?
C25A C20A C19A 123.68(15) . . ?
C25A C20A C21A 115.51(15) . . ?
F1A C21A C20A 119.76(15) . . ?
F1A C21A C22A 117.52(15) . . ?
C22A C21A C20A 122.72(16) . . ?
F2A C22A C21A 120.30(16) . . ?
F2A C22A C23A 119.69(15) . . ?
C21A C22A C23A 120.01(16) . . ?
F3A C23A C22A 120.24(16) . . ?
F3A C23A C24A 120.69(17) . . ?
C22A C23A C24A 119.07(16) . . ?
F4A C24A C23A 119.57(16) . . ?
F4A C24A C25A 120.46(16) . . ?
C23A C24A C25A 119.97(16) . . ?
F5A C25A C20A 120.02(15) . . ?
F5A C25A C24A 117.27(15) . . ?
C24A C25A C20A 122.70(16) . . ?
C27A C26A C10A 122.45(15) . . ?
C27A C26A C31A 115.56(15) . . ?
C31A C26A C10A 121.85(15) . . ?
F10A C27A C26A 119.90(15) . . ?
F10A C27A C28A 117.32(15) . . ?
C28A C27A C26A 122.74(16) . . ?
F11A C28A C27A 120.19(16) . . ?
F11A C28A C29A 120.10(16) . . ?
C29A C28A C27A 119.70(16) . . ?
F12A C29A C28A 119.95(17) . . ?
F12A C29A C30A 120.57(17) . . ?
C28A C29A C30A 119.48(16) . . ?
F13A C30A C29A 119.85(16) . . ?
F13A C30A C31A 120.39(17) . . ?
C29A C30A C31A 119.75(16) . . ?
F14A C31A C26A 119.90(15) . . ?
F14A C31A C30A 117.34(15) . . ?
C30A C31A C26A 122.73(16) . . ?
C33A C32A C5A 120.17(15) . . ?
C37A C32A C5A 123.50(15) . . ?
C37A C32A C33A 116.32(15) . . ?
F6A C33A C32A 119.71(15) . . ?
F6A C33A C34A 118.74(15) . . ?
C34A C33A C32A 121.56(16) . . ?
F7A C34A C33A 118.64(16) . . ?
F7A C34A C35A 119.95(15) . . ?
C35A C34A C33A 121.41(16) . . ?
C34A C35A H35A 121.2 . . ?
C34A C35A C36A 117.65(16) . . ?
C36A C35A H35A 121.2 . . ?
F8A C36A C35A 119.32(15) . . ?
F8A C36A C37A 119.37(16) . . ?
C35A C36A C37A 121.31(16) . . ?
F9A C37A C32A 119.29(15) . . ?
F9A C37A C36A 118.96(15) . . ?
C36A C37A C32A 121.74(16) . . ?
C39 O1 H1 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
C39 C38 H38C 109.5 . . ?
O1 C39 C38 112.84(16) . . ?
O1 C39 H39A 109.0 . . ?
O1 C39 H39B 109.0 . . ?
C38 C39 H39A 109.0 . . ?
C38 C39 H39B 109.0 . . ?
H39A C39 H39B 107.8 . . ?
C39A O1A H1AA 109.5 . . ?
H38D C38A H38E 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
C39A C38A H38D 109.5 . . ?
C39A C38A H38E 109.5 . . ?
C39A C38A H38F 109.5 . . ?
O1A C39A C38A 112.81(18) . . ?
O1A C39A H39C 109.0 . . ?
O1A C39A H39D 109.0 . . ?
C38A C39A H39C 109.0 . . ?
C38A C39A H39D 109.0 . . ?
H39C C39A H39D 107.8 . . ?
C41 O2 H2B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C41 C40 H40A 109.5 . . ?
C41 C40 H40B 109.5 . . ?
C41 C40 H40C 109.5 . . ?
O2 C41 C40 111.68(19) . . ?
O2 C41 H41A 109.3 . . ?
O2 C41 H41B 109.3 . . ?
C40 C41 H41A 109.3 . . ?
C40 C41 H41B 109.3 . . ?
H41A C41 H41B 107.9 . . ?
C41A O2A H2AB 109.5 . . ?
H40D C40A H40E 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
C41A C40A H40D 109.5 . . ?
C41A C40A H40E 109.5 . . ?
C41A C40A H40F 109.5 . . ?
O2A C41A C40A 112.34(16) . . ?
O2A C41A H41C 109.1 . . ?
O2A C41A H41D 109.1 . . ?
C40A C41A H41C 109.1 . . ?
C40A C41A H41D 109.1 . . ?
H41C C41A H41D 107.9 . . ?
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
F1 C21 1.342(2) . ?
F2 C22 1.341(2) . ?
F3 C23 1.330(2) . ?
F4 C24 1.341(2) . ?
F5 C25 1.343(2) . ?
F6 C33 1.341(2) . ?
F7 C34 1.345(2) . ?
F8 C36 1.348(2) . ?
F9 C37 1.344(2) . ?
F10 C27 1.345(2) . ?
F11 C28 1.341(2) . ?
F12 C29 1.329(2) . ?
F13 C30 1.342(2) . ?
F14 C31 1.349(2) . ?
N1 C1 1.383(2) . ?
N1 C4 1.362(2) . ?
N2 H2 0.89(2) . ?
N2 C6 1.372(2) . ?
N2 C9 1.382(2) . ?
N3 H3 0.86(2) . ?
N3 C11 1.372(2) . ?
N3 C14 1.374(2) . ?
N4 H4 0.85(2) . ?
N4 C15 1.362(2) . ?
N4 C18 1.360(2) . ?
C1 C2 1.445(2) . ?
C1 C19 1.414(2) . ?
C2 H2A 0.9500 . ?
C2 C3 1.354(3) . ?
C3 H3A 0.9500 . ?
C3 C4 1.449(2) . ?
C4 C5 1.420(2) . ?
C5 C6 1.402(2) . ?
C5 C32 1.496(2) . ?
C6 C7 1.432(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.363(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.428(2) . ?
C9 C10 1.408(2) . ?
C10 C11 1.416(2) . ?
C10 C26 1.479(2) . ?
C11 C12 1.416(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.387(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.405(2) . ?
C14 C15 1.411(2) . ?
C15 C16 1.419(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.379(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.420(2) . ?
C18 C19 1.408(2) . ?
C19 C20 1.487(2) . ?
C20 C21 1.392(3) . ?
C20 C25 1.392(3) . ?
C21 C22 1.383(3) . ?
C22 C23 1.378(3) . ?
C23 C24 1.378(3) . ?
C24 C25 1.383(3) . ?
C26 C27 1.391(3) . ?
C26 C31 1.393(2) . ?
C27 C28 1.381(2) . ?
C28 C29 1.381(3) . ?
C29 C30 1.375(3) . ?
C30 C31 1.380(3) . ?
C32 C33 1.390(2) . ?
C32 C37 1.386(2) . ?
C33 C34 1.384(2) . ?
C34 C35 1.377(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.371(3) . ?
C36 C37 1.384(2) . ?
F1A C21A 1.345(2) . ?
F2A C22A 1.341(2) . ?
F3A C23A 1.325(2) . ?
F4A C24A 1.342(2) . ?
F5A C25A 1.345(2) . ?
F6A C33A 1.341(2) . ?
F7A C34A 1.346(2) . ?
F8A C36A 1.346(2) . ?
F9A C37A 1.347(2) . ?
F10A C27A 1.346(2) . ?
F11A C28A 1.337(2) . ?
F12A C29A 1.335(2) . ?
F13A C30A 1.343(2) . ?
F14A C31A 1.344(2) . ?
N1A H1A 0.87(2) . ?
N1A C1A 1.382(2) . ?
N1A C4A 1.371(2) . ?
N2A C6A 1.365(2) . ?
N2A C9A 1.383(2) . ?
N3A H3AA 0.84(2) . ?
N3A C11A 1.358(2) . ?
N3A C14A 1.359(2) . ?
N4A H4A 0.93(2) . ?
N4A C15A 1.377(2) . ?
N4A C18A 1.372(2) . ?
C1A C2A 1.432(2) . ?
C1A C19A 1.403(2) . ?
C2A H2AA 0.9500 . ?
C2A C3A 1.363(2) . ?
C3A H3AB 0.9500 . ?
C3A C4A 1.429(2) . ?
C4A C5A 1.404(2) . ?
C5A C6A 1.422(2) . ?
C5A C32A 1.494(2) . ?
C6A C7A 1.451(2) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.353(2) . ?
C8A H8A 0.9500 . ?
C8A C9A 1.444(2) . ?
C9A C10A 1.414(2) . ?
C10A C11A 1.410(2) . ?
C10A C26A 1.485(2) . ?
C11A C12A 1.424(2) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.377(3) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.421(2) . ?
C14A C15A 1.411(2) . ?
C15A C16A 1.403(2) . ?
C16A H16A 0.9500 . ?
C16A C17A 1.386(3) . ?
C17A H17A 0.9500 . ?
C17A C18A 1.414(2) . ?
C18A C19A 1.412(2) . ?
C19A C20A 1.484(2) . ?
C20A C21A 1.397(2) . ?
C20A C25A 1.388(3) . ?
C21A C22A 1.378(2) . ?
C22A C23A 1.379(3) . ?
C23A C24A 1.381(3) . ?
C24A C25A 1.383(2) . ?
C26A C27A 1.389(3) . ?
C26A C31A 1.392(2) . ?
C27A C28A 1.381(3) . ?
C28A C29A 1.377(3) . ?
C29A C30A 1.377(3) . ?
C30A C31A 1.378(3) . ?
C32A C33A 1.391(2) . ?
C32A C37A 1.390(2) . ?
C33A C34A 1.384(2) . ?
C34A C35A 1.374(3) . ?
C35A H35A 0.9500 . ?
C35A C36A 1.377(3) . ?
C36A C37A 1.381(2) . ?
O1 H1 0.8400 . ?
O1 C39 1.427(2) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C38 C39 1.503(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
O1A H1AA 0.8400 . ?
O1A C39A 1.426(2) . ?
C38A H38D 0.9800 . ?
C38A H38E 0.9800 . ?
C38A H38F 0.9800 . ?
C38A C39A 1.482(3) . ?
C39A H39C 0.9900 . ?
C39A H39D 0.9900 . ?
O2 H2B 0.8400 . ?
O2 C41 1.433(2) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C40 C41 1.503(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
O2A H2AB 0.8400 . ?
O2A C41A 1.434(2) . ?
C40A H40D 0.9800 . ?
C40A H40E 0.9800 . ?
C40A H40F 0.9800 . ?
C40A C41A 1.500(3) . ?
C41A H41C 0.9900 . ?
C41A H41D 0.9900 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N2 H2 N1 0.89(2) 2.33(2) 2.937(2) 125.7(17) . yes
N3 H3 O1 0.86(2) 1.89(2) 2.7541(19) 173(2) . yes
N4 H4 N1 0.85(2) 1.91(2) 2.625(2) 140(2) . yes
N1A H1A N2A 0.87(2) 2.32(2) 2.933(2) 127.9(18) . yes
N3A H3AA N2A 0.84(2) 1.95(2) 2.631(2) 138(2) . yes
N4A H4A O1A 0.93(2) 1.82(2) 2.7522(19) 174.2(19) 2_766 yes
O1 H1 O2 0.84 1.87 2.7003(18) 169.8 2_666 yes
O1A H1AA O2A 0.84 1.88 2.7029(19) 167.7 2_666 yes
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
_geom_torsion_publ_flag
F1 C21 C22 F2 0.2(3) . . . . ?
F1 C21 C22 C23 -179.90(16) . . . . ?
F2 C22 C23 F3 1.2(3) . . . . ?
F2 C22 C23 C24 -179.84(16) . . . . ?
F3 C23 C24 F4 0.5(3) . . . . ?
F3 C23 C24 C25 178.78(16) . . . . ?
F4 C24 C25 F5 -0.1(3) . . . . ?
F4 C24 C25 C20 177.81(16) . . . . ?
F6 C33 C34 F7 1.9(2) . . . . ?
F6 C33 C34 C35 -177.80(16) . . . . ?
F7 C34 C35 C36 178.68(15) . . . . ?
F8 C36 C37 F9 0.6(2) . . . . ?
F8 C36 C37 C32 -179.04(15) . . . . ?
F10 C27 C28 F11 1.4(2) . . . . ?
F10 C27 C28 C29 -179.36(15) . . . . ?
F11 C28 C29 F12 -1.4(2) . . . . ?
F11 C28 C29 C30 178.70(15) . . . . ?
F12 C29 C30 F13 -1.6(3) . . . . ?
F12 C29 C30 C31 179.13(15) . . . . ?
F13 C30 C31 F14 -1.0(2) . . . . ?
F13 C30 C31 C26 -178.17(15) . . . . ?
N1 C1 C2 C3 1.5(2) . . . . ?
N1 C1 C19 C18 -4.3(3) . . . . ?
N1 C1 C19 C20 172.66(15) . . . . ?
N1 C4 C5 C6 -4.4(3) . . . . ?
N1 C4 C5 C32 171.62(15) . . . . ?
N2 C6 C7 C8 1.55(19) . . . . ?
N2 C9 C10 C11 8.7(3) . . . . ?
N2 C9 C10 C26 -169.00(16) . . . . ?
N3 C11 C12 C13 -1.86(19) . . . . ?
N3 C14 C15 N4 -7.7(2) . . . . ?
N3 C14 C15 C16 -176.15(18) . . . . ?
N4 C15 C16 C17 -2.75(19) . . . . ?
N4 C18 C19 C1 -3.8(3) . . . . ?
N4 C18 C19 C20 179.15(15) . . . . ?
C1 N1 C4 C3 0.14(18) . . . . ?
C1 N1 C4 C5 177.73(16) . . . . ?
C1 C2 C3 C4 -1.37(19) . . . . ?
C1 C19 C20 C21 121.95(19) . . . . ?
C1 C19 C20 C25 -62.9(2) . . . . ?
C2 C1 C19 C18 172.11(17) . . . . ?
C2 C1 C19 C20 -11.0(3) . . . . ?
C2 C3 C4 N1 0.8(2) . . . . ?
C2 C3 C4 C5 -176.79(16) . . . . ?
C3 C4 C5 C6 172.83(16) . . . . ?
C3 C4 C5 C32 -11.1(2) . . . . ?
C4 N1 C1 C2 -0.99(18) . . . . ?
C4 N1 C1 C19 175.91(16) . . . . ?
C4 C5 C6 N2 -0.8(3) . . . . ?
C4 C5 C6 C7 176.66(17) . . . . ?
C4 C5 C32 C33 -77.0(2) . . . . ?
C4 C5 C32 C37 104.46(19) . . . . ?
C5 C6 C7 C8 -176.30(17) . . . . ?
C5 C32 C33 F6 0.7(2) . . . . ?
C5 C32 C33 C34 -178.35(16) . . . . ?
C5 C32 C37 F9 -2.5(2) . . . . ?
C5 C32 C37 C36 177.17(16) . . . . ?
C6 N2 C9 C8 3.83(19) . . . . ?
C6 N2 C9 C10 -174.22(16) . . . . ?
C6 C5 C32 C33 99.53(19) . . . . ?
C6 C5 C32 C37 -79.0(2) . . . . ?
C6 C7 C8 C9 0.7(2) . . . . ?
C7 C8 C9 N2 -2.74(19) . . . . ?
C7 C8 C9 C10 175.22(17) . . . . ?
C8 C9 C10 C11 -168.85(17) . . . . ?
C8 C9 C10 C26 13.4(3) . . . . ?
C9 N2 C6 C5 174.57(16) . . . . ?
C9 N2 C6 C7 -3.40(19) . . . . ?
C9 C10 C11 N3 16.6(3) . . . . ?
C9 C10 C11 C12 -153.08(18) . . . . ?
C9 C10 C26 C27 56.5(2) . . . . ?
C9 C10 C26 C31 -125.58(18) . . . . ?
C10 C11 C12 C13 168.95(18) . . . . ?
C10 C26 C27 F10 -2.4(2) . . . . ?
C10 C26 C27 C28 176.16(16) . . . . ?
C10 C26 C31 F14 5.2(2) . . . . ?
C10 C26 C31 C30 -177.73(16) . . . . ?
C11 N3 C14 C13 -2.76(19) . . . . ?
C11 N3 C14 C15 162.74(15) . . . . ?
C11 C10 C26 C27 -121.31(18) . . . . ?
C11 C10 C26 C31 56.6(2) . . . . ?
C11 C12 C13 C14 0.2(2) . . . . ?
C12 C13 C14 N3 1.52(19) . . . . ?
C12 C13 C14 C15 -160.25(19) . . . . ?
C13 C14 C15 N4 152.77(19) . . . . ?
C13 C14 C15 C16 -15.6(4) . . . . ?
C14 N3 C11 C10 -169.15(15) . . . . ?
C14 N3 C11 C12 2.87(19) . . . . ?
C14 C15 C16 C17 166.45(19) . . . . ?
C15 N4 C18 C17 -5.15(19) . . . . ?
C15 N4 C18 C19 168.64(15) . . . . ?
C15 C16 C17 C18 -0.3(2) . . . . ?
C16 C17 C18 N4 3.25(19) . . . . ?
C16 C17 C18 C19 -169.22(18) . . . . ?
C17 C18 C19 C1 167.89(18) . . . . ?
C17 C18 C19 C20 -9.1(3) . . . . ?
C18 N4 C15 C14 -166.65(15) . . . . ?
C18 N4 C15 C16 4.98(19) . . . . ?
C18 C19 C20 C21 -61.0(2) . . . . ?
C18 C19 C20 C25 114.18(19) . . . . ?
C19 C1 C2 C3 -175.29(17) . . . . ?
C19 C20 C21 F1 -5.2(3) . . . . ?
C19 C20 C21 C22 174.53(16) . . . . ?
C19 C20 C25 F5 3.4(3) . . . . ?
C19 C20 C25 C24 -174.43(16) . . . . ?
C20 C21 C22 F2 -179.57(16) . . . . ?
C20 C21 C22 C23 0.3(3) . . . . ?
C21 C20 C25 F5 178.86(15) . . . . ?
C21 C20 C25 C24 1.0(3) . . . . ?
C21 C22 C23 F3 -178.70(17) . . . . ?
C21 C22 C23 C24 0.3(3) . . . . ?
C22 C23 C24 F4 -178.50(17) . . . . ?
C22 C23 C24 C25 -0.2(3) . . . . ?
C23 C24 C25 F5 -178.38(16) . . . . ?
C23 C24 C25 C20 -0.5(3) . . . . ?
C25 C20 C21 F1 179.30(16) . . . . ?
C25 C20 C21 C22 -0.9(3) . . . . ?
C26 C10 C11 N3 -165.56(15) . . . . ?
C26 C10 C11 C12 24.7(3) . . . . ?
C26 C27 C28 F11 -177.23(15) . . . . ?
C26 C27 C28 C29 2.0(3) . . . . ?
C27 C26 C31 F14 -176.79(14) . . . . ?
C27 C26 C31 C30 0.3(2) . . . . ?
C27 C28 C29 F12 179.40(15) . . . . ?
C27 C28 C29 C30 -0.5(3) . . . . ?
C28 C29 C30 F13 178.30(15) . . . . ?
C28 C29 C30 C31 -0.9(3) . . . . ?
C29 C30 C31 F14 178.23(15) . . . . ?
C29 C30 C31 C26 1.1(3) . . . . ?
C31 C26 C27 F10 179.57(14) . . . . ?
C31 C26 C27 C28 -1.8(2) . . . . ?
C32 C5 C6 N2 -176.91(15) . . . . ?
C32 C5 C6 C7 0.6(3) . . . . ?
C32 C33 C34 F7 -179.05(15) . . . . ?
C32 C33 C34 C35 1.2(3) . . . . ?
C33 C32 C37 F9 178.90(15) . . . . ?
C33 C32 C37 C36 -1.5(2) . . . . ?
C33 C34 C35 C36 -1.6(3) . . . . ?
C34 C35 C36 F8 -179.40(16) . . . . ?
C34 C35 C36 C37 0.5(3) . . . . ?
C35 C36 C37 F9 -179.25(16) . . . . ?
C35 C36 C37 C32 1.1(3) . . . . ?
C37 C32 C33 F6 179.34(16) . . . . ?
C37 C32 C33 C34 0.3(2) . . . . ?
F1A C21A C22A F2A 0.1(2) . . . . ?
F1A C21A C22A C23A -179.75(15) . . . . ?
F2A C22A C23A F3A 0.2(3) . . . . ?
F2A C22A C23A C24A -178.92(15) . . . . ?
F3A C23A C24A F4A 1.1(3) . . . . ?
F3A C23A C24A C25A -179.21(16) . . . . ?
F4A C24A C25A F5A -0.6(2) . . . . ?
F4A C24A C25A C20A 178.54(15) . . . . ?
F6A C33A C34A F7A 0.6(2) . . . . ?
F6A C33A C34A C35A -179.12(15) . . . . ?
F7A C34A C35A C36A 178.96(15) . . . . ?
F8A C36A C37A F9A -0.3(2) . . . . ?
F8A C36A C37A C32A -179.25(15) . . . . ?
F10A C27A C28A F11A 1.2(2) . . . . ?
F10A C27A C28A C29A 179.46(15) . . . . ?
F11A C28A C29A F12A -1.4(3) . . . . ?
F11A C28A C29A C30A 178.56(16) . . . . ?
F12A C29A C30A F13A -2.0(3) . . . . ?
F12A C29A C30A C31A 178.61(16) . . . . ?
F13A C30A C31A F14A -0.5(2) . . . . ?
F13A C30A C31A C26A -178.56(15) . . . . ?
N1A C1A C2A C3A 2.28(19) . . . . ?
N1A C1A C19A C18A -7.2(3) . . . . ?
N1A C1A C19A C20A 171.32(15) . . . . ?
N1A C4A C5A C6A 0.6(3) . . . . ?
N1A C4A C5A C32A 176.33(15) . . . . ?
N2A C6A C7A C8A -0.49(19) . . . . ?
N2A C9A C10A C11A 4.2(3) . . . . ?
N2A C9A C10A C26A -173.03(15) . . . . ?
N3A C11A C12A C13A -3.05(19) . . . . ?
N3A C14A C15A N4A 8.2(2) . . . . ?
N3A C14A C15A C16A -153.69(19) . . . . ?
N4A C15A C16A C17A -1.08(19) . . . . ?
N4A C18A C19A C1A -17.2(3) . . . . ?
N4A C18A C19A C20A 164.18(15) . . . . ?
C1A N1A C4A C3A 3.63(18) . . . . ?
C1A N1A C4A C5A -174.59(15) . . . . ?
C1A C2A C3A C4A -0.2(2) . . . . ?
C1A C19A C20A C21A 122.17(18) . . . . ?
C1A C19A C20A C25A -62.9(2) . . . . ?
C2A C1A C19A C18A 170.57(17) . . . . ?
C2A C1A C19A C20A -10.9(3) . . . . ?
C2A C3A C4A N1A -2.06(19) . . . . ?
C2A C3A C4A C5A 176.04(17) . . . . ?
C3A C4A C5A C6A -177.18(17) . . . . ?
C3A C4A C5A C32A -1.4(3) . . . . ?
C4A N1A C1A C2A -3.71(18) . . . . ?
C4A N1A C1A C19A 174.55(16) . . . . ?
C4A C5A C6A N2A 4.3(3) . . . . ?
C4A C5A C6A C7A -173.24(16) . . . . ?
C4A C5A C32A C33A -107.22(18) . . . . ?
C4A C5A C32A C37A 73.5(2) . . . . ?
C5A C6A C7A C8A 177.40(16) . . . . ?
C5A C32A C33A F6A 1.1(2) . . . . ?
C5A C32A C33A C34A -179.02(15) . . . . ?
C5A C32A C37A F9A -0.9(2) . . . . ?
C5A C32A C37A C36A 178.06(15) . . . . ?
C6A N2A C9A C8A 1.05(18) . . . . ?
C6A N2A C9A C10A -175.99(16) . . . . ?
C6A C5A C32A C33A 69.0(2) . . . . ?
C6A C5A C32A C37A -110.27(19) . . . . ?
C6A C7A C8A C9A 1.09(19) . . . . ?
C7A C8A C9A N2A -1.37(19) . . . . ?
C7A C8A C9A C10A 175.62(16) . . . . ?
C8A C9A C10A C11A -172.38(16) . . . . ?
C8A C9A C10A C26A 10.4(3) . . . . ?
C9A N2A C6A C5A -178.23(16) . . . . ?
C9A N2A C6A C7A -0.37(18) . . . . ?
C9A C10A C11A N3A 3.0(2) . . . . ?
C9A C10A C11A C12A -167.30(18) . . . . ?
C9A C10A C26A C27A 61.9(2) . . . . ?
C9A C10A C26A C31A -122.57(18) . . . . ?
C10A C11A C12A C13A 168.14(19) . . . . ?
C10A C26A C27A F10A -4.2(2) . . . . ?
C10A C26A C27A C28A 173.79(16) . . . . ?
C10A C26A C31A F14A 7.0(2) . . . . ?
C10A C26A C31A C30A -174.96(16) . . . . ?
C11A N3A C14A C13A -4.78(19) . . . . ?
C11A N3A C14A C15A 167.27(15) . . . . ?
C11A C10A C26A C27A -115.45(18) . . . . ?
C11A C10A C26A C31A 60.0(2) . . . . ?
C11A C12A C13A C14A 0.2(2) . . . . ?
C12A C13A C14A N3A 2.7(2) . . . . ?
C12A C13A C14A C15A -167.0(2) . . . . ?
C13A C14A C15A N4A 177.13(19) . . . . ?
C13A C14A C15A C16A 15.2(4) . . . . ?
C14A N3A C11A C10A -167.92(15) . . . . ?
C14A N3A C11A C12A 4.90(19) . . . . ?
C14A C15A C16A C17A 161.90(19) . . . . ?
C15A N4A C18A C17A -2.57(19) . . . . ?
C15A N4A C18A C19A 169.88(15) . . . . ?
C15A C16A C17A C18A -0.5(2) . . . . ?
C16A C17A C18A N4A 1.86(19) . . . . ?
C16A C17A C18A C19A -169.49(18) . . . . ?
C17A C18A C19A C1A 153.12(18) . . . . ?
C17A C18A C19A C20A -25.5(3) . . . . ?
C18A N4A C15A C14A -164.37(15) . . . . ?
C18A N4A C15A C16A 2.30(19) . . . . ?
C18A C19A C20A C21A -59.2(2) . . . . ?
C18A C19A C20A C25A 115.76(19) . . . . ?
C19A C1A C2A C3A -175.87(17) . . . . ?
C19A C20A C21A F1A -6.1(2) . . . . ?
C19A C20A C21A C22A 174.78(16) . . . . ?
C19A C20A C25A F5A 5.3(3) . . . . ?
C19A C20A C25A C24A -173.78(16) . . . . ?
C20A C21A C22A F2A 179.24(15) . . . . ?
C20A C21A C22A C23A -0.6(3) . . . . ?
C21A C20A C25A F5A -179.54(14) . . . . ?
C21A C20A C25A C24A 1.4(3) . . . . ?
C21A C22A C23A F3A -179.99(16) . . . . ?
C21A C22A C23A C24A 0.9(3) . . . . ?
C22A C23A C24A F4A -179.73(15) . . . . ?
C22A C23A C24A C25A -0.1(3) . . . . ?
C23A C24A C25A F5A 179.79(15) . . . . ?
C23A C24A C25A C20A -1.1(3) . . . . ?
C25A C20A C21A F1A 178.61(15) . . . . ?
C25A C20A C21A C22A -0.6(3) . . . . ?
C26A C10A C11A N3A -179.63(15) . . . . ?
C26A C10A C11A C12A 10.0(3) . . . . ?
C26A C27A C28A F11A -176.82(15) . . . . ?
C26A C27A C28A C29A 1.5(3) . . . . ?
C27A C26A C31A F14A -177.18(14) . . . . ?
C27A C26A C31A C30A 0.8(2) . . . . ?
C27A C28A C29A F12A -179.70(16) . . . . ?
C27A C28A C29A C30A 0.3(3) . . . . ?
C28A C29A C30A F13A 178.02(16) . . . . ?
C28A C29A C30A C31A -1.4(3) . . . . ?
C29A C30A C31A F14A 178.85(15) . . . . ?
C29A C30A C31A C26A 0.8(3) . . . . ?
C31A C26A C27A F10A -179.90(14) . . . . ?
C31A C26A C27A C28A -2.0(2) . . . . ?
C32A C5A C6A N2A -171.43(15) . . . . ?
C32A C5A C6A C7A 11.0(2) . . . . ?
C32A C33A C34A F7A -179.25(15) . . . . ?
C32A C33A C34A C35A 1.0(3) . . . . ?
C33A C32A C37A F9A 179.86(14) . . . . ?
C33A C32A C37A C36A -1.2(2) . . . . ?
C33A C34A C35A C36A -1.3(3) . . . . ?
C34A C35A C36A F8A -179.47(15) . . . . ?
C34A C35A C36A C37A 0.4(3) . . . . ?
C35A C36A C37A F9A 179.86(15) . . . . ?
C35A C36A C37A C32A 0.9(3) . . . . ?
C37A C32A C33A F6A -179.61(14) . . . . ?
C37A C32A C33A C34A 0.3(2) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.6069(5)
2 0.3931(5)
