#------------------------------------------------------------------------------
#$Date: 2024-12-06 18:48:03 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296408 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/30/1573054.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_1573054
loop_
_publ_author_name
'Zhai, Canjia'
'Zulueta, Ethan Cross'
'Mariscal, Alexander'
'Xu, Chengkai'
'Cui, Yunpeng'
'Wang, Xudong'
'Wu, Huang'
'Doan, Carson'
'Wojtas, Lukasz'
'Zhang, Haixin'
'Cai, Jianfeng'
'Ye, Libin'
'Wang, Kun'
'Liu, Wenqi'
_publ_section_title
;
 From small changes to big gains: pyridinium-based tetralactam macrocycle
 for enhanced sugar recognition in water.
;
_journal_issue                   46
_journal_name_full               'Chemical science'
_journal_page_first              19588
_journal_page_last               19598
_journal_paper_doi               10.1039/d4sc06190j
_journal_volume                  15
_journal_year                    2024
_chemical_absolute_configuration syn
_chemical_formula_moiety
'C48 H40 N6 O4, C6 H12 O6, 2(Cl), 5.279(H2 O), 0.535(O)'
_chemical_formula_sum            'C54 H62.56 Cl2 N6 O15.82'
_chemical_formula_weight         1119.59
_chemical_name_systematic        Glucose-BPAT
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2023-11-27
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2023-12-30 deposited with the CCDC.	2024-11-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 121.7740(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.4244(4)
_cell_length_b                   13.2628(2)
_cell_length_c                   16.6870(2)
_cell_measurement_reflns_used    9631
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      78.82
_cell_measurement_theta_min      3.41
_cell_volume                     5159.85(14)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.00
_diffrn_detector                 'Bruker Photon III CPAD area detector'
_diffrn_detector_type            'CPAD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device       'kappa four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture Diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            55151
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         79.074
_diffrn_reflns_theta_min         3.115
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.800
_exptl_absorpt_correction_T_max  0.7542
_exptl_absorpt_correction_T_min  0.6580
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0862 before and 0.0691 after correction.
The Ratio of minimum to maximum transmission is 0.8724.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_description       block
_exptl_crystal_F_000             2356
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.606
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details
;
 Flack x determined using 4549 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.056(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     791
_refine_ls_number_reflns         10690
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0404
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0807P)²+2.0653P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1129
_refine_ls_wR_factor_ref         0.1147
_reflns_Friedel_coverage         0.864
_reflns_Friedel_fraction_full    0.991
_reflns_Friedel_fraction_max     0.929
_reflns_number_gt                10215
_reflns_number_total             10690
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc06190j2.cif
_cod_data_source_block           D116
_cod_depositor_comments          'Adding full bibliography for 1573054.cif.'
_cod_original_cell_volume        5159.84(13)
_cod_database_code               1573054
_shelx_shelxl_version_number     2019/1
_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   0.965
_shelx_estimated_absorpt_t_min   0.931
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O71-H71B = O71-H71A
 0.88 with sigma of 0.02
 O72-H72B = O72-H72A
 0.88 with sigma of 0.02
 H72B-O73
 1.9 with sigma of 0.02
 O73-H73A = O73-H73B
 0.88 with sigma of 0.02
 O74-H74A = O74-H74B
 0.88 with sigma of 0.01
 O75-H75
 0.88 with sigma of 0.02
 O76-H76A = O76-H76B
 0.88 with sigma of 0.02
 H76B-H49
 -2.2 with sigma of 0.02
 O78-H78A = O78-H78B
 0.88 with sigma of 0.02
 H71B-H71A
 1.4 with sigma of 0.04
 H72A-H72B
 1.4 with sigma of 0.04
 H73B-H73A
 1.4 with sigma of 0.04
 H74B-H74A
 1.4 with sigma of 0.02
 H75-H75_$1
 1.4 with sigma of 0.04
 H76A-H76B
 1.4 with sigma of 0.04
 H78A-H78B
 1.4 with sigma of 0.04
3. Others
 1*[Sof(Cl64)]+1*[Sof(Cl63)]+1*[Sof(Cl62)]+1*[Sof(Cl61)]=2 with esd of 0
 Sof(O73)=Sof(H73A)=Sof(H73B)=FVAR(5)
 Sof(O71)=Sof(H71A)=Sof(H71B)=FVAR(6)
 Sof(O74)=Sof(H74A)=Sof(H74B)=FVAR(7)
 Sof(O77)=1-FVAR(8)
 Sof(O76)=Sof(H76A)=Sof(H76B)=FVAR(8)
 Sof(O75)=0.5*FVAR(10)
 Sof(H75)=FVAR(9)
 Sof(O72)=Sof(H72A)=Sof(H72B)=FVAR(10)
 Sof(O79)=1-FVAR(11)
 Sof(O78)=Sof(H78A)=Sof(H78B)=FVAR(11)
4.a Ternary CH refined with riding coordinates:
 C43(H43), C45(H45), C46(H46), C47(H47), C48(H48)
4.b Secondary CH2 refined with riding coordinates:
 C22C(H22A,H22B), C24C(H24A,H24B), C22D(H22C,H22D), C24D(H24C,H24D), C42(H42A,
 H42B)
4.c Aromatic/amide H refined with riding coordinates:
 C3A(H3A), C5A(H5A), C7A(H7A), C3B(H3B), C5B(H5B), C7B(H7B), N21C(H21C),
 N23C(H23C), C27C(H27C), C28C(H28C), C29C(H29C), C30C(H30C), C34C(H34C),
 C35C(H35C), C36C(H36C), C37C(H37C), N21D(H21D), N23D(H23D), C27D(H27D),
 C28D(H28D), C29D(H29D), C30D(H30D), C34D(H34D), C35D(H35D), C36D(H36D),
 C37D(H37D)
4.d Idealised Me refined as rotating group:
 C1A(H1AA,H1AB,H1AC), C1B(H1BA,H1BB,H1BC)
4.e Idealised tetrahedral OH refined as rotating group:
 O41(H41), O49(H49), O50(H50), O51(H51), O52(H52)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C 0.52902(12) 0.1753(3) 0.13738(19) 0.0254(6) Uani 1 1 d . . . . .
H1AA H 0.547028 0.186817 0.100694 0.038 Uiso 1 1 calc R U . . .
H1AB H 0.504581 0.232890 0.129835 0.038 Uiso 1 1 calc R U . . .
H1AC H 0.505654 0.113910 0.114869 0.038 Uiso 1 1 calc R U . . .
N2A N 0.57440(10) 0.16334(19) 0.23899(16) 0.0207(5) Uani 1 1 d . . . . .
C3A C 0.62310(12) 0.2166(2) 0.2753(2) 0.0223(6) Uani 1 1 d . . . . .
H3A H 0.629351 0.258157 0.235213 0.027 Uiso 1 1 calc R U . . .
C4A C 0.66448(12) 0.2118(2) 0.3707(2) 0.0228(6) Uani 1 1 d . . . . .
C5A C 0.65476(12) 0.1505(2) 0.42862(19) 0.0206(5) Uani 1 1 d . . . . .
H5A H 0.682319 0.146459 0.494281 0.025 Uiso 1 1 calc R U . . .
C6A C 0.60398(12) 0.0949(2) 0.38899(19) 0.0190(5) Uani 1 1 d . . . . .
C7A C 0.56450(12) 0.1015(2) 0.29296(19) 0.0201(5) Uani 1 1 d . . . . .
H7A H 0.530384 0.062423 0.265138 0.024 Uiso 1 1 calc R U . . .
C8A C 0.71749(12) 0.2747(3) 0.40406(19) 0.0249(6) Uani 1 1 d . . . . .
O9A O 0.71969(10) 0.3307(2) 0.34654(16) 0.0350(6) Uani 1 1 d . . . . .
C10A C 0.58851(12) 0.0258(2) 0.44349(19) 0.0198(5) Uani 1 1 d . . . . .
O11A O 0.55506(9) -0.04452(17) 0.40359(14) 0.0254(4) Uani 1 1 d . . . . .
C1B C 0.97222(13) 0.2691(3) 1.3680(2) 0.0298(6) Uani 1 1 d . . . . .
H1BA H 0.954582 0.249941 1.403780 0.045 Uiso 1 1 calc R U . . .
H1BB H 0.994123 0.331554 1.393977 0.045 Uiso 1 1 calc R U . . .
H1BC H 0.997988 0.215249 1.372355 0.045 Uiso 1 1 calc R U . . .
N2B N 0.92668(10) 0.2852(2) 1.26752(16) 0.0230(5) Uani 1 1 d . . . . .
C3B C 0.93740(12) 0.3465(2) 1.21387(19) 0.0211(5) Uani 1 1 d . . . . .
H3B H 0.973188 0.380464 1.241079 0.025 Uiso 1 1 calc R U . . .
C4B C 0.89640(12) 0.3600(2) 1.11948(19) 0.0202(5) Uani 1 1 d . . . . .
C5B C 0.84364(12) 0.3109(2) 1.0809(2) 0.0215(5) Uani 1 1 d . . . . .
H5B H 0.814501 0.321282 1.016737 0.026 Uiso 1 1 calc R U . . .
C6B C 0.83413(13) 0.2466(2) 1.1371(2) 0.0241(6) Uani 1 1 d . . . . .
C7B C 0.87694(13) 0.2349(2) 1.2312(2) 0.0253(6) Uani 1 1 d . . . . .
H7B H 0.870984 0.190886 1.270199 0.030 Uiso 1 1 calc R U . . .
C8B C 0.91385(12) 0.4275(2) 1.06586(19) 0.0201(5) Uani 1 1 d . . . . .
O9B O 0.95528(9) 0.48349(17) 1.10935(14) 0.0275(5) Uani 1 1 d . . . . .
C10B C 0.78197(13) 0.1807(3) 1.1042(2) 0.0279(6) Uani 1 1 d . . . . .
O11B O 0.78168(11) 0.1208(2) 1.15926(17) 0.0438(7) Uani 1 1 d . . . . .
N21C N 0.88294(10) 0.42125(19) 0.97154(16) 0.0219(5) Uani 1 1 d . . . . .
H21C H 0.852701 0.381628 0.943381 0.026 Uiso 1 1 calc R U . . .
C22C C 0.89943(13) 0.4803(2) 0.91533(19) 0.0229(6) Uani 1 1 d . . . . .
H22A H 0.941771 0.481035 0.947533 0.028 Uiso 1 1 calc R U . . .
H22B H 0.886341 0.550706 0.911102 0.028 Uiso 1 1 calc R U . . .
N23C N 0.75912(10) 0.2709(2) 0.49399(16) 0.0242(5) Uani 1 1 d . . . . .
H23C H 0.755689 0.230918 0.532829 0.029 Uiso 1 1 calc R U . . .
C24C C 0.81131(13) 0.3331(2) 0.5298(2) 0.0256(6) Uani 1 1 d . . . . .
H24A H 0.802498 0.392650 0.488613 0.031 Uiso 1 1 calc R U . . .
H24B H 0.841383 0.293308 0.528401 0.031 Uiso 1 1 calc R U . . .
C25C C 0.87408(12) 0.4382(2) 0.81618(19) 0.0196(5) Uani 1 1 d . . . . .
C26C C 0.90063(12) 0.3559(2) 0.80085(19) 0.0212(5) Uani 1 1 d . . . . .
C27C C 0.94694(13) 0.3028(2) 0.8780(2) 0.0277(6) Uani 1 1 d . . . . .
H27C H 0.959753 0.323685 0.940531 0.033 Uiso 1 1 calc R U . . .
C28C C 0.97326(14) 0.2232(3) 0.8646(2) 0.0324(7) Uani 1 1 d . . . . .
H28C H 1.004243 0.190013 0.917365 0.039 Uiso 1 1 calc R U . . .
C29C C 0.95462(15) 0.1900(3) 0.7727(3) 0.0336(7) Uani 1 1 d . . . . .
H29C H 0.973405 0.134839 0.763909 0.040 Uiso 1 1 calc R U . . .
C30C C 0.90987(13) 0.2362(3) 0.6962(2) 0.0285(6) Uani 1 1 d . . . . .
H30C H 0.897675 0.212189 0.634790 0.034 Uiso 1 1 calc R U . . .
C31C C 0.88078(12) 0.3208(2) 0.7070(2) 0.0211(5) Uani 1 1 d . . . . .
C32C C 0.83329(12) 0.3676(2) 0.62964(19) 0.0221(6) Uani 1 1 d . . . . .
C33C C 0.80426(12) 0.4457(2) 0.64493(19) 0.0220(6) Uani 1 1 d . . . . .
C34C C 0.75264(13) 0.4893(3) 0.5684(2) 0.0277(6) Uani 1 1 d . . . . .
H34C H 0.739259 0.468105 0.505755 0.033 Uiso 1 1 calc R U . . .
C35C C 0.72251(14) 0.5600(3) 0.5835(2) 0.0323(7) Uani 1 1 d . . . . .
H35C H 0.688172 0.586739 0.531640 0.039 Uiso 1 1 calc R U . . .
C36C C 0.74179(15) 0.5941(3) 0.6753(3) 0.0330(7) Uani 1 1 d . . . . .
H36C H 0.719889 0.642388 0.685178 0.040 Uiso 1 1 calc R U . . .
C37C C 0.79182(14) 0.5582(2) 0.7506(2) 0.0274(6) Uani 1 1 d . . . . .
H37C H 0.804997 0.584276 0.811733 0.033 Uiso 1 1 calc R U . . .
C38C C 0.82459(12) 0.4824(2) 0.7393(2) 0.0214(5) Uani 1 1 d . . . . .
N21D N 0.73857(10) 0.1901(2) 1.01432(16) 0.0226(5) Uani 1 1 d . . . . .
H21D H 0.740278 0.235231 0.977256 0.027 Uiso 1 1 calc R U . . .
C22D C 0.68818(12) 0.1243(2) 0.97833(19) 0.0229(6) Uani 1 1 d . . . . .
H22C H 0.657466 0.160583 0.980829 0.027 Uiso 1 1 calc R U . . .
H22D H 0.698551 0.063837 1.018996 0.027 Uiso 1 1 calc R U . . .
N23D N 0.61278(11) 0.04511(19) 0.53591(17) 0.0220(5) Uani 1 1 d . . . . .
H23D H 0.637591 0.094660 0.562687 0.026 Uiso 1 1 calc R U . . .
C24D C 0.59721(13) -0.0179(2) 0.5916(2) 0.0250(6) Uani 1 1 d . . . . .
H24C H 0.611057 -0.087543 0.594373 0.030 Uiso 1 1 calc R U . . .
H24D H 0.554911 -0.020363 0.559800 0.030 Uiso 1 1 calc R U . . .
C25D C 0.66596(12) 0.0916(2) 0.87729(19) 0.0200(5) Uani 1 1 d . . . . .
C26D C 0.61532(12) 0.1342(2) 0.8023(2) 0.0207(5) Uani 1 1 d . . . . .
C27D C 0.58464(13) 0.2145(2) 0.8151(2) 0.0252(6) Uani 1 1 d . . . . .
H27D H 0.597892 0.238366 0.876896 0.030 Uiso 1 1 calc R U . . .
C28D C 0.53728(13) 0.2567(2) 0.7409(2) 0.0294(6) Uani 1 1 d . . . . .
H28D H 0.518265 0.310366 0.751212 0.035 Uiso 1 1 calc R U . . .
C29D C 0.51599(13) 0.2212(3) 0.6481(2) 0.0305(7) Uani 1 1 d . . . . .
H29D H 0.482592 0.250526 0.596381 0.037 Uiso 1 1 calc R U . . .
C30D C 0.54348(13) 0.1450(3) 0.6331(2) 0.0278(6) Uani 1 1 d . . . . .
H30D H 0.528544 0.122155 0.570408 0.033 Uiso 1 1 calc R U . . .
C31D C 0.59366(12) 0.0980(2) 0.7075(2) 0.0217(6) Uani 1 1 d . . . . .
C32D C 0.62229(12) 0.0214(2) 0.69040(19) 0.0216(5) Uani 1 1 d . . . . .
C33D C 0.67464(12) -0.0168(2) 0.7650(2) 0.0220(6) Uani 1 1 d . . . . .
C34D C 0.70813(14) -0.0886(2) 0.7502(2) 0.0267(6) Uani 1 1 d . . . . .
H34D H 0.694065 -0.114164 0.688628 0.032 Uiso 1 1 calc R U . . .
C35D C 0.75984(14) -0.1211(3) 0.8230(2) 0.0298(6) Uani 1 1 d . . . . .
H35D H 0.781615 -0.168153 0.811609 0.036 Uiso 1 1 calc R U . . .
C36D C 0.78138(14) -0.0849(3) 0.9161(2) 0.0301(6) Uani 1 1 d . . . . .
H36D H 0.817501 -0.107683 0.966507 0.036 Uiso 1 1 calc R U . . .
C37D C 0.75060(13) -0.0182(2) 0.9330(2) 0.0258(6) Uani 1 1 d . . . . .
H37D H 0.765304 0.004204 0.995789 0.031 Uiso 1 1 calc R U . . .
C38D C 0.69646(12) 0.0198(2) 0.85912(19) 0.0212(5) Uani 1 1 d . . . . .
O41 O 0.77359(10) 0.12597(18) 0.62808(15) 0.0282(5) Uani 1 1 d . . . . .
H41 H 0.797375 0.081190 0.635918 0.042 Uiso 1 1 calc R U . . .
C42 C 0.77353(14) 0.1383(2) 0.7128(2) 0.0261(6) Uani 1 1 d . . . . .
H42A H 0.813440 0.138720 0.767548 0.031 Uiso 1 1 calc R U . . .
H42B H 0.752983 0.081309 0.720408 0.031 Uiso 1 1 calc R U . . .
C43 C 0.74444(12) 0.2359(2) 0.70870(19) 0.0232(6) Uani 1 1 d . . . . .
H43 H 0.764509 0.292851 0.698521 0.028 Uiso 1 1 calc R U . . .
O44 O 0.68617(9) 0.23087(16) 0.63080(14) 0.0240(4) Uani 1 1 d . . . . .
C45 C 0.65753(13) 0.3255(2) 0.6157(2) 0.0252(6) Uani 1 1 d . . . . .
H45 H 0.679234 0.379689 0.605934 0.030 Uiso 1 1 calc R U . . .
C46 C 0.65278(13) 0.3509(2) 0.7006(2) 0.0251(6) Uani 1 1 d . . . . .
H46 H 0.627918 0.299556 0.705965 0.030 Uiso 1 1 calc R U . . .
C47 C 0.71186(13) 0.3501(2) 0.7908(2) 0.0240(6) Uani 1 1 d . . . . .
H47 H 0.734165 0.409469 0.790333 0.029 Uiso 1 1 calc R U . . .
C48 C 0.74477(13) 0.2542(2) 0.79936(19) 0.0227(6) Uani 1 1 d . . . . .
H48 H 0.726513 0.195677 0.811378 0.027 Uiso 1 1 calc R U . . .
O49 O 0.60348(9) 0.31525(19) 0.53574(15) 0.0307(5) Uani 1 1 d . . . . .
H49 H 0.602270 0.345899 0.490665 0.046 Uiso 1 1 calc DR U . . .
O50 O 0.62601(10) 0.44693(19) 0.68276(16) 0.0333(5) Uani 1 1 d . . . . .
H50 H 0.623738 0.464312 0.729096 0.050 Uiso 1 1 calc R U . . .
O51 O 0.70821(11) 0.35515(18) 0.87336(15) 0.0314(5) Uani 1 1 d . . . . .
H51 H 0.688878 0.405906 0.869958 0.047 Uiso 1 1 calc R U . . .
O52 O 0.80169(9) 0.26670(18) 0.87713(14) 0.0281(4) Uani 1 1 d . . . . .
H52 H 0.819095 0.211335 0.889693 0.042 Uiso 1 1 calc R U . . .
Cl61 Cl 0.60231(3) 0.27965(7) 0.04781(5) 0.0248(2) Uani 0.832(3) 1 d . . P . .
Cl62 Cl 0.39497(4) 0.51769(8) 0.15863(6) 0.0252(3) Uani 0.701(3) 1 d . . P A 1
Cl63 Cl 0.59453(13) 0.6198(3) 0.5520(2) 0.0560(9) Uani 0.385(4) 1 d . . P B 1
Cl64 Cl 0.6056(5) 0.6827(15) 0.5452(7) 0.045(4) Uani 0.082(4) 1 d . . P C 2
O71 O 0.87957(12) 0.1236(2) 0.9674(2) 0.0359(9) Uani 0.916(11) 1 d D . P . .
H71A H 0.892(2) 0.079(4) 0.945(4) 0.054 Uiso 0.916(11) 1 d D U P . .
H71B H 0.882(2) 0.098(4) 1.018(3) 0.054 Uiso 0.916(11) 1 d D U P . .
O72 O 0.64648(12) 0.4822(2) 0.3062(2) 0.0353(10) Uani 0.872(11) 1 d D . P . .
H72A H 0.669(2) 0.428(3) 0.321(4) 0.053 Uiso 0.872(11) 1 d D U P . .
H72B H 0.622(2) 0.494(4) 0.2488(15) 0.053 Uiso 0.872(11) 1 d D U P . .
O73 O 0.58009(15) 0.4851(2) 0.1168(2) 0.0424(11) Uani 0.883(11) 1 d D . P . .
H73A H 0.587(2) 0.429(3) 0.099(4) 0.064 Uiso 0.883(11) 1 d D U P . .
H73B H 0.5486(19) 0.479(5) 0.118(5) 0.064 Uiso 0.883(11) 1 d D U P . .
O74 O 0.48412(14) 0.4262(3) 0.1119(2) 0.0361(11) Uani 0.739(11) 1 d D . P . .
H74A H 0.462(2) 0.379(4) 0.070(4) 0.054 Uiso 0.739(11) 1 d D U P . .
H74B H 0.4557(18) 0.466(4) 0.107(5) 0.054 Uiso 0.739(11) 1 d D U P . .
O75 O 0.500000 0.4162(3) 0.500000 0.0302(13) Uani 0.810(15) 2 d DS T P . .
H75 H 0.5302(10) 0.380(3) 0.523(4) 0.045 Uiso 0.810(15) 1 d D U P . .
O76 O 0.58785(13) 0.4000(3) 0.3816(2) 0.0302(12) Uani 0.728(13) 1 d D . P D 1
H76A H 0.610(2) 0.443(4) 0.377(5) 0.045 Uiso 0.728(13) 1 d D U P D 1
H76B H 0.559(2) 0.441(4) 0.364(4) 0.045 Uiso 0.728(13) 1 d D U P D 1
O77 O 0.5823(9) 0.4719(17) 0.3978(14) 0.088(6) Uiso 0.272(13) 1 d . . P D 2
O78 O 0.50460(14) 0.5286(3) 0.3659(2) 0.0322(10) Uani 0.737(10) 1 d D . P E 1
H78A H 0.473(2) 0.525(6) 0.312(3) 0.048 Uiso 0.737(10) 1 d D U P E 1
H78B H 0.493(3) 0.496(4) 0.401(4) 0.048 Uiso 0.737(10) 1 d D U P E 1
O79 O 0.4574(9) 0.5195(19) 0.2755(15) 0.095(6) Uiso 0.263(10) 1 d . . P E 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Cl Cl 0.3639 0.7018 '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
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
N2A C1A H1AA 109.5 . . ?
N2A C1A H1AB 109.5 . . ?
N2A C1A H1AC 109.5 . . ?
C3A N2A C1A 119.6(2) . . ?
C3A N2A C7A 121.4(2) . . ?
C7A N2A C1A 118.9(2) . . ?
N2A C3A H3A 119.6 . . ?
N2A C3A C4A 120.9(3) . . ?
C4A C3A H3A 119.6 . . ?
C3A C4A C5A 118.9(3) . . ?
C3A C4A C8A 116.5(2) . . ?
C5A C4A C8A 124.6(3) . . ?
C4A C5A H5A 120.4 . . ?
C4A C5A C6A 119.2(3) . . ?
C6A C5A H5A 120.4 . . ?
C5A C6A C10A 124.4(2) . . ?
C7A C6A C5A 119.4(3) . . ?
C7A C6A C10A 116.2(2) . . ?
N2A C7A C6A 120.1(3) . . ?
N2A C7A H7A 119.9 . . ?
C6A C7A H7A 119.9 . . ?
O9A C8A C4A 118.5(3) . . ?
O9A C8A N23C 122.4(3) . . ?
N23C C8A C4A 119.1(3) . . ?
O11A C10A C6A 120.2(2) . . ?
O11A C10A N23D 122.9(3) . . ?
N23D C10A C6A 116.9(2) . . ?
H1BA C1B H1BB 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
N2B C1B H1BA 109.5 . . ?
N2B C1B H1BB 109.5 . . ?
N2B C1B H1BC 109.5 . . ?
C3B N2B C1B 119.1(2) . . ?
C7B N2B C1B 119.2(2) . . ?
C7B N2B C3B 121.6(2) . . ?
N2B C3B H3B 119.9 . . ?
N2B C3B C4B 120.2(3) . . ?
C4B C3B H3B 119.9 . . ?
C3B C4B C5B 119.2(3) . . ?
C3B C4B C8B 115.5(2) . . ?
C5B C4B C8B 125.3(2) . . ?
C4B C5B H5B 120.3 . . ?
C6B C5B C4B 119.5(3) . . ?
C6B C5B H5B 120.3 . . ?
C5B C6B C10B 126.0(3) . . ?
C7B C6B C5B 119.0(3) . . ?
C7B C6B C10B 114.9(3) . . ?
N2B C7B C6B 120.5(3) . . ?
N2B C7B H7B 119.7 . . ?
C6B C7B H7B 119.7 . . ?
O9B C8B C4B 119.5(2) . . ?
O9B C8B N21C 123.3(3) . . ?
N21C C8B C4B 117.2(2) . . ?
O11B C10B C6B 119.0(3) . . ?
O11B C10B N21D 123.3(3) . . ?
N21D C10B C6B 117.7(3) . . ?
C8B N21C H21C 120.0 . . ?
C8B N21C C22C 120.1(2) . . ?
C22C N21C H21C 120.0 . . ?
N21C C22C H22A 109.1 . . ?
N21C C22C H22B 109.1 . . ?
N21C C22C C25C 112.4(2) . . ?
H22A C22C H22B 107.8 . . ?
C25C C22C H22A 109.1 . . ?
C25C C22C H22B 109.1 . . ?
C8A N23C H23C 119.6 . . ?
C8A N23C C24C 120.7(2) . . ?
C24C N23C H23C 119.6 . . ?
N23C C24C H24A 109.5 . . ?
N23C C24C H24B 109.5 . . ?
N23C C24C C32C 110.7(2) . . ?
H24A C24C H24B 108.1 . . ?
C32C C24C H24A 109.5 . . ?
C32C C24C H24B 109.5 . . ?
C26C C25C C22C 119.8(2) . . ?
C26C C25C C38C 119.8(2) . . ?
C38C C25C C22C 120.3(3) . . ?
C25C C26C C27C 121.1(3) . . ?
C25C C26C C31C 120.9(3) . . ?
C27C C26C C31C 117.9(3) . . ?
C26C C27C H27C 119.0 . . ?
C28C C27C C26C 122.0(3) . . ?
C28C C27C H27C 119.0 . . ?
C27C C28C H28C 120.0 . . ?
C27C C28C C29C 120.1(3) . . ?
C29C C28C H28C 120.0 . . ?
C28C C29C H29C 119.6 . . ?
C30C C29C C28C 120.7(3) . . ?
C30C C29C H29C 119.6 . . ?
C29C C30C H30C 119.4 . . ?
C29C C30C C31C 121.1(3) . . ?
C31C C30C H30C 119.4 . . ?
C26C C31C C30C 118.1(3) . . ?
C32C C31C C26C 119.5(3) . . ?
C32C C31C C30C 122.4(3) . . ?
C31C C32C C24C 121.1(3) . . ?
C31C C32C C33C 119.8(3) . . ?
C33C C32C C24C 119.1(3) . . ?
C32C C33C C34C 121.4(3) . . ?
C32C C33C C38C 120.8(3) . . ?
C34C C33C C38C 117.7(3) . . ?
C33C C34C H34C 119.2 . . ?
C35C C34C C33C 121.6(3) . . ?
C35C C34C H34C 119.2 . . ?
C34C C35C H35C 119.8 . . ?
C34C C35C C36C 120.5(3) . . ?
C36C C35C H35C 119.8 . . ?
C35C C36C H36C 119.7 . . ?
C37C C36C C35C 120.6(3) . . ?
C37C C36C H36C 119.7 . . ?
C36C C37C H37C 119.3 . . ?
C36C C37C C38C 121.4(3) . . ?
C38C C37C H37C 119.3 . . ?
C25C C38C C33C 118.9(3) . . ?
C25C C38C C37C 122.9(3) . . ?
C37C C38C C33C 118.1(3) . . ?
C10B N21D H21D 120.3 . . ?
C10B N21D C22D 119.5(2) . . ?
C22D N21D H21D 120.3 . . ?
N21D C22D H22C 109.4 . . ?
N21D C22D H22D 109.4 . . ?
N21D C22D C25D 111.3(2) . . ?
H22C C22D H22D 108.0 . . ?
C25D C22D H22C 109.4 . . ?
C25D C22D H22D 109.4 . . ?
C10A N23D H23D 120.5 . . ?
C10A N23D C24D 118.9(2) . . ?
C24D N23D H23D 120.5 . . ?
N23D C24D H24C 109.2 . . ?
N23D C24D H24D 109.2 . . ?
N23D C24D C32D 112.2(2) . . ?
H24C C24D H24D 107.9 . . ?
C32D C24D H24C 109.2 . . ?
C32D C24D H24D 109.2 . . ?
C26D C25D C22D 120.1(3) . . ?
C38D C25D C22D 119.7(3) . . ?
C38D C25D C26D 120.1(3) . . ?
C25D C26D C27D 123.0(3) . . ?
C25D C26D C31D 118.9(3) . . ?
C27D C26D C31D 118.1(3) . . ?
C26D C27D H27D 119.2 . . ?
C28D C27D C26D 121.6(3) . . ?
C28D C27D H27D 119.2 . . ?
C27D C28D H28D 119.8 . . ?
C27D C28D C29D 120.3(3) . . ?
C29D C28D H28D 119.8 . . ?
C28D C29D H29D 120.1 . . ?
C30D C29D C28D 119.9(3) . . ?
C30D C29D H29D 120.1 . . ?
C29D C30D H30D 118.6 . . ?
C29D C30D C31D 122.7(3) . . ?
C31D C30D H30D 118.6 . . ?
C30D C31D C26D 117.4(3) . . ?
C32D C31D C26D 120.7(3) . . ?
C32D C31D C30D 121.9(3) . . ?
C31D C32D C24D 119.4(3) . . ?
C31D C32D C33D 120.0(3) . . ?
C33D C32D C24D 120.5(3) . . ?
C32D C33D C34D 122.3(3) . . ?
C32D C33D C38D 119.2(3) . . ?
C34D C33D C38D 118.4(3) . . ?
C33D C34D H34D 119.4 . . ?
C35D C34D C33D 121.2(3) . . ?
C35D C34D H34D 119.4 . . ?
C34D C35D H35D 119.8 . . ?
C34D C35D C36D 120.4(3) . . ?
C36D C35D H35D 119.8 . . ?
C35D C36D H36D 119.9 . . ?
C37D C36D C35D 120.2(3) . . ?
C37D C36D H36D 119.9 . . ?
C36D C37D H37D 119.0 . . ?
C36D C37D C38D 121.9(3) . . ?
C38D C37D H37D 119.0 . . ?
C25D C38D C33D 120.8(3) . . ?
C25D C38D C37D 121.2(3) . . ?
C37D C38D C33D 117.9(3) . . ?
C42 O41 H41 109.5 . . ?
O41 C42 H42A 109.8 . . ?
O41 C42 H42B 109.8 . . ?
O41 C42 C43 109.4(2) . . ?
H42A C42 H42B 108.2 . . ?
C43 C42 H42A 109.8 . . ?
C43 C42 H42B 109.8 . . ?
C42 C43 H43 109.4 . . ?
C42 C43 C48 111.5(2) . . ?
O44 C43 C42 108.2(2) . . ?
O44 C43 H43 109.4 . . ?
O44 C43 C48 109.1(2) . . ?
C48 C43 H43 109.4 . . ?
C45 O44 C43 111.4(2) . . ?
O44 C45 H45 109.9 . . ?
O44 C45 C46 109.7(2) . . ?
C46 C45 H45 109.9 . . ?
O49 C45 O44 107.1(2) . . ?
O49 C45 H45 109.9 . . ?
O49 C45 C46 110.2(2) . . ?
C45 C46 H46 109.1 . . ?
C47 C46 C45 110.4(2) . . ?
C47 C46 H46 109.1 . . ?
O50 C46 C45 106.9(2) . . ?
O50 C46 H46 109.1 . . ?
O50 C46 C47 112.1(2) . . ?
C46 C47 H47 108.9 . . ?
C48 C47 C46 111.6(2) . . ?
C48 C47 H47 108.9 . . ?
O51 C47 C46 111.9(3) . . ?
O51 C47 H47 108.9 . . ?
O51 C47 C48 106.7(2) . . ?
C43 C48 H48 109.4 . . ?
C47 C48 C43 110.3(2) . . ?
C47 C48 H48 109.4 . . ?
O52 C48 C43 110.7(2) . . ?
O52 C48 C47 107.5(2) . . ?
O52 C48 H48 109.4 . . ?
C45 O49 H49 109.5 . . ?
C46 O50 H50 109.5 . . ?
C47 O51 H51 109.5 . . ?
C48 O52 H52 109.5 . . ?
H71A O71 H71B 107(4) . . ?
H72A O72 H72B 119(4) . . ?
H73A O73 H73B 109(5) . . ?
H74A O74 H74B 97(3) . . ?
H75 O75 H75 111(6) . 2_656 ?
H76A O76 H76B 96(4) . . ?
H78A O78 H78B 99(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
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C1A N2A 1.492(3) . ?
N2A C3A 1.341(4) . ?
N2A C7A 1.347(4) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.387(4) . ?
C4A C5A 1.392(4) . ?
C4A C8A 1.506(4) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.396(4) . ?
C6A C7A 1.386(4) . ?
C6A C10A 1.500(4) . ?
C7A H7A 0.9500 . ?
C8A O9A 1.240(4) . ?
C8A N23C 1.324(4) . ?
C10A O11A 1.230(4) . ?
C10A N23D 1.344(3) . ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9800 . ?
C1B H1BC 0.9800 . ?
C1B N2B 1.487(3) . ?
N2B C3B 1.352(4) . ?
N2B C7B 1.343(4) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.383(4) . ?
C4B C5B 1.397(4) . ?
C4B C8B 1.510(4) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.389(4) . ?
C6B C7B 1.389(4) . ?
C6B C10B 1.512(4) . ?
C7B H7B 0.9500 . ?
C8B O9B 1.225(4) . ?
C8B N21C 1.341(3) . ?
C10B O11B 1.218(4) . ?
C10B N21D 1.342(4) . ?
N21C H21C 0.8800 . ?
N21C C22C 1.464(4) . ?
C22C H22A 0.9900 . ?
C22C H22B 0.9900 . ?
C22C C25C 1.523(4) . ?
N23C H23C 0.8800 . ?
N23C C24C 1.478(4) . ?
C24C H24A 0.9900 . ?
C24C H24B 0.9900 . ?
C24C C32C 1.513(4) . ?
C25C C26C 1.408(4) . ?
C25C C38C 1.413(4) . ?
C26C C27C 1.430(4) . ?
C26C C31C 1.439(4) . ?
C27C H27C 0.9500 . ?
C27C C28C 1.362(5) . ?
C28C H28C 0.9500 . ?
C28C C29C 1.407(5) . ?
C29C H29C 0.9500 . ?
C29C C30C 1.365(5) . ?
C30C H30C 0.9500 . ?
C30C C31C 1.442(4) . ?
C31C C32C 1.406(4) . ?
C32C C33C 1.409(4) . ?
C33C C34C 1.437(4) . ?
C33C C38C 1.450(4) . ?
C34C H34C 0.9500 . ?
C34C C35C 1.359(5) . ?
C35C H35C 0.9500 . ?
C35C C36C 1.407(5) . ?
C36C H36C 0.9500 . ?
C36C C37C 1.368(5) . ?
C37C H37C 0.9500 . ?
C37C C38C 1.426(4) . ?
N21D H21D 0.8800 . ?
N21D C22D 1.469(4) . ?
C22D H22C 0.9900 . ?
C22D H22D 0.9900 . ?
C22D C25D 1.523(4) . ?
N23D H23D 0.8800 . ?
N23D C24D 1.470(4) . ?
C24D H24C 0.9900 . ?
C24D H24D 0.9900 . ?
C24D C32D 1.507(4) . ?
C25D C26D 1.409(4) . ?
C25D C38D 1.402(4) . ?
C26D C27D 1.441(4) . ?
C26D C31D 1.448(4) . ?
C27D H27D 0.9500 . ?
C27D C28D 1.356(5) . ?
C28D H28D 0.9500 . ?
C28D C29D 1.418(5) . ?
C29D H29D 0.9500 . ?
C29D C30D 1.360(5) . ?
C30D H30D 0.9500 . ?
C30D C31D 1.422(4) . ?
C31D C32D 1.402(4) . ?
C32D C33D 1.409(4) . ?
C33D C34D 1.432(4) . ?
C33D C38D 1.439(4) . ?
C34D H34D 0.9500 . ?
C34D C35D 1.363(5) . ?
C35D H35D 0.9500 . ?
C35D C36D 1.423(5) . ?
C36D H36D 0.9500 . ?
C36D C37D 1.351(5) . ?
C37D H37D 0.9500 . ?
C37D C38D 1.432(4) . ?
O41 H41 0.8400 . ?
O41 C42 1.423(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.504(4) . ?
C43 H43 1.0000 . ?
C43 O44 1.435(3) . ?
C43 C48 1.528(4) . ?
O44 C45 1.430(4) . ?
C45 H45 1.0000 . ?
C45 C46 1.528(4) . ?
C45 O49 1.383(4) . ?
C46 H46 1.0000 . ?
C46 C47 1.524(4) . ?
C46 O50 1.421(4) . ?
C47 H47 1.0000 . ?
C47 C48 1.522(4) . ?
C47 O51 1.434(3) . ?
C48 H48 1.0000 . ?
C48 O52 1.419(4) . ?
O49 H49 0.8400 . ?
O50 H50 0.8400 . ?
O51 H51 0.8400 . ?
O52 H52 0.8400 . ?
O71 H71A 0.86(3) . ?
O71 H71B 0.87(3) . ?
O72 H72A 0.90(3) . ?
O72 H72B 0.85(2) . ?
O73 H73A 0.85(3) . ?
O73 H73B 0.87(3) . ?
O74 H74A 0.896(14) . ?
O74 H74B 0.910(14) . ?
O75 H75 0.85(2) . ?
O75 H75 0.85(2) 2_656 ?
O76 H76A 0.87(3) . ?
O76 H76B 0.87(3) . ?
O78 H78A 0.87(3) . ?
O78 H78B 0.90(3) . ?
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
C1A N2A C3A C4A 176.0(3) . . . . ?
C1A N2A C7A C6A -175.1(3) . . . . ?
N2A C3A C4A C5A 0.1(4) . . . . ?
N2A C3A C4A C8A -179.9(3) . . . . ?
C3A N2A C7A C6A 2.6(4) . . . . ?
C3A C4A C5A C6A 0.6(4) . . . . ?
C3A C4A C8A O9A 4.1(4) . . . . ?
C3A C4A C8A N23C -178.2(3) . . . . ?
C4A C5A C6A C7A 0.3(4) . . . . ?
C4A C5A C6A C10A 179.7(3) . . . . ?
C4A C8A N23C C24C -178.7(3) . . . . ?
C5A C4A C8A O9A -176.0(3) . . . . ?
C5A C4A C8A N23C 1.8(5) . . . . ?
C5A C6A C7A N2A -1.9(4) . . . . ?
C5A C6A C10A O11A -155.0(3) . . . . ?
C5A C6A C10A N23D 25.0(4) . . . . ?
C6A C10A N23D C24D 177.6(3) . . . . ?
C7A N2A C3A C4A -1.7(4) . . . . ?
C7A C6A C10A O11A 24.5(4) . . . . ?
C7A C6A C10A N23D -155.5(3) . . . . ?
C8A C4A C5A C6A -179.4(3) . . . . ?
C8A N23C C24C C32C 145.3(3) . . . . ?
O9A C8A N23C C24C -1.1(5) . . . . ?
C10A C6A C7A N2A 178.6(2) . . . . ?
C10A N23D C24D C32D -172.9(3) . . . . ?
O11A C10A N23D C24D -2.4(4) . . . . ?
C1B N2B C3B C4B 177.9(3) . . . . ?
C1B N2B C7B C6B -178.5(3) . . . . ?
N2B C3B C4B C5B 1.0(4) . . . . ?
N2B C3B C4B C8B -178.1(3) . . . . ?
C3B N2B C7B C6B -1.7(5) . . . . ?
C3B C4B C5B C6B -2.3(4) . . . . ?
C3B C4B C8B O9B -16.7(4) . . . . ?
C3B C4B C8B N21C 162.3(3) . . . . ?
C4B C5B C6B C7B 1.7(4) . . . . ?
C4B C5B C6B C10B -174.0(3) . . . . ?
C4B C8B N21C C22C -176.6(2) . . . . ?
C5B C4B C8B O9B 164.3(3) . . . . ?
C5B C4B C8B N21C -16.7(4) . . . . ?
C5B C6B C7B N2B 0.3(5) . . . . ?
C5B C6B C10B O11B 173.0(3) . . . . ?
C5B C6B C10B N21D -5.6(5) . . . . ?
C6B C10B N21D C22D 177.3(3) . . . . ?
C7B N2B C3B C4B 1.0(4) . . . . ?
C7B C6B C10B O11B -2.8(5) . . . . ?
C7B C6B C10B N21D 178.7(3) . . . . ?
C8B C4B C5B C6B 176.7(3) . . . . ?
C8B N21C C22C C25C 159.9(3) . . . . ?
O9B C8B N21C C22C 2.4(4) . . . . ?
C10B C6B C7B N2B 176.4(3) . . . . ?
C10B N21D C22D C25D -141.5(3) . . . . ?
O11B C10B N21D C22D -1.2(5) . . . . ?
N21C C22C C25C C26C -81.1(3) . . . . ?
N21C C22C C25C C38C 99.9(3) . . . . ?
C22C C25C C26C C27C 7.8(4) . . . . ?
C22C C25C C26C C31C -174.1(2) . . . . ?
C22C C25C C38C C33C 175.1(2) . . . . ?
C22C C25C C38C C37C -8.2(4) . . . . ?
N23C C24C C32C C31C 102.5(3) . . . . ?
N23C C24C C32C C33C -75.3(3) . . . . ?
C24C C32C C33C C34C 3.4(4) . . . . ?
C24C C32C C33C C38C -178.7(2) . . . . ?
C25C C26C C27C C28C -179.8(3) . . . . ?
C25C C26C C31C C30C 180.0(3) . . . . ?
C25C C26C C31C C32C -1.7(4) . . . . ?
C26C C25C C38C C33C -3.9(4) . . . . ?
C26C C25C C38C C37C 172.8(3) . . . . ?
C26C C27C C28C C29C -0.8(5) . . . . ?
C26C C31C C32C C24C 179.7(2) . . . . ?
C26C C31C C32C C33C -2.4(4) . . . . ?
C27C C26C C31C C30C -1.8(4) . . . . ?
C27C C26C C31C C32C 176.5(3) . . . . ?
C27C C28C C29C C30C -0.6(5) . . . . ?
C28C C29C C30C C31C 0.7(5) . . . . ?
C29C C30C C31C C26C 0.6(4) . . . . ?
C29C C30C C31C C32C -177.7(3) . . . . ?
C30C C31C C32C C24C -2.0(4) . . . . ?
C30C C31C C32C C33C 175.8(3) . . . . ?
C31C C26C C27C C28C 2.0(4) . . . . ?
C31C C32C C33C C34C -174.5(3) . . . . ?
C31C C32C C33C C38C 3.4(4) . . . . ?
C32C C33C C34C C35C 175.7(3) . . . . ?
C32C C33C C38C C25C -0.2(4) . . . . ?
C32C C33C C38C C37C -177.0(3) . . . . ?
C33C C34C C35C C36C 1.0(5) . . . . ?
C34C C33C C38C C25C 177.7(2) . . . . ?
C34C C33C C38C C37C 0.9(4) . . . . ?
C34C C35C C36C C37C 1.5(5) . . . . ?
C35C C36C C37C C38C -2.8(5) . . . . ?
C36C C37C C38C C25C -175.1(3) . . . . ?
C36C C37C C38C C33C 1.6(4) . . . . ?
C38C C25C C26C C27C -173.3(3) . . . . ?
C38C C25C C26C C31C 4.8(4) . . . . ?
C38C C33C C34C C35C -2.2(4) . . . . ?
N21D C22D C25D C26D -105.6(3) . . . . ?
N21D C22D C25D C38D 73.6(3) . . . . ?
C22D C25D C26D C27D 4.8(4) . . . . ?
C22D C25D C26D C31D -176.9(2) . . . . ?
C22D C25D C38D C33D 176.3(3) . . . . ?
C22D C25D C38D C37D -4.8(4) . . . . ?
N23D C24D C32D C31D 83.6(3) . . . . ?
N23D C24D C32D C33D -95.1(3) . . . . ?
C24D C32D C33D C34D 4.2(4) . . . . ?
C24D C32D C33D C38D -177.8(3) . . . . ?
C25D C26D C27D C28D 177.3(3) . . . . ?
C25D C26D C31D C30D -178.0(3) . . . . ?
C25D C26D C31D C32D 0.4(4) . . . . ?
C26D C25D C38D C33D -4.5(4) . . . . ?
C26D C25D C38D C37D 174.5(3) . . . . ?
C26D C27D C28D C29D 1.2(5) . . . . ?
C26D C31D C32D C24D 177.2(3) . . . . ?
C26D C31D C32D C33D -4.1(4) . . . . ?
C27D C26D C31D C30D 0.4(4) . . . . ?
C27D C26D C31D C32D 178.8(3) . . . . ?
C27D C28D C29D C30D -0.6(5) . . . . ?
C28D C29D C30D C31D -0.1(5) . . . . ?
C29D C30D C31D C26D 0.2(4) . . . . ?
C29D C30D C31D C32D -178.3(3) . . . . ?
C30D C31D C32D C24D -4.4(4) . . . . ?
C30D C31D C32D C33D 174.3(3) . . . . ?
C31D C26D C27D C28D -1.0(4) . . . . ?
C31D C32D C33D C34D -174.5(3) . . . . ?
C31D C32D C33D C38D 3.5(4) . . . . ?
C32D C33D C34D C35D 177.1(3) . . . . ?
C32D C33D C38D C25D 0.8(4) . . . . ?
C32D C33D C38D C37D -178.2(3) . . . . ?
C33D C34D C35D C36D 0.8(5) . . . . ?
C34D C33D C38D C25D 178.8(3) . . . . ?
C34D C33D C38D C37D -0.1(4) . . . . ?
C34D C35D C36D C37D 0.2(5) . . . . ?
C35D C36D C37D C38D -1.2(5) . . . . ?
C36D C37D C38D C25D -177.8(3) . . . . ?
C36D C37D C38D C33D 1.2(4) . . . . ?
C38D C25D C26D C27D -174.5(3) . . . . ?
C38D C25D C26D C31D 3.8(4) . . . . ?
C38D C33D C34D C35D -0.8(4) . . . . ?
O41 C42 C43 O44 61.7(3) . . . . ?
O41 C42 C43 C48 -178.4(2) . . . . ?
C42 C43 O44 C45 -173.3(2) . . . . ?
C42 C43 C48 C47 -176.5(2) . . . . ?
C42 C43 C48 O52 64.7(3) . . . . ?
C43 O44 C45 C46 -64.7(3) . . . . ?
C43 O44 C45 O49 175.8(2) . . . . ?
O44 C43 C48 C47 -57.1(3) . . . . ?
O44 C43 C48 O52 -176.0(2) . . . . ?
O44 C45 C46 C47 55.7(3) . . . . ?
O44 C45 C46 O50 177.9(2) . . . . ?
C45 C46 C47 C48 -49.8(3) . . . . ?
C45 C46 C47 O51 -169.3(2) . . . . ?
C46 C47 C48 C43 50.6(3) . . . . ?
C46 C47 C48 O52 171.5(2) . . . . ?
C48 C43 O44 C45 65.3(3) . . . . ?
O49 C45 C46 C47 173.4(2) . . . . ?
O49 C45 C46 O50 -64.4(3) . . . . ?
O50 C46 C47 C48 -168.9(2) . . . . ?
O50 C46 C47 O51 71.7(3) . . . . ?
O51 C47 C48 C43 173.1(2) . . . . ?
O51 C47 C48 O52 -66.1(3) . . . . ?
