#------------------------------------------------------------------------------
#$Date: 2022-08-05 01:33:55 +0300 (Fri, 05 Aug 2022) $
#$Revision: 277074 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/52/7245261.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_7245261
loop_
_publ_author_name
'Ahsan, Mollah Rohan'
'Mukherjee, Arijit'
_publ_section_title
;
 Ternary and quaternary cocrystals of 2,7-dihydroxynaphthalene: systematic
 design with a large synthon module
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00735E
_journal_year                    2022
_chemical_formula_moiety         'C13 H9 N, C10 H8 O2, C8 H12 N2, C4 H8 O2'
_chemical_formula_sum            'C35 H37 N3 O4'
_chemical_formula_weight         563.67
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_date             2022-06-28
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-07-07 deposited with the CCDC.	2022-07-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.7130(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.16270(10)
_cell_length_b                   21.5531(3)
_cell_length_c                   29.7885(4)
_cell_measurement_reflns_used    13873
_cell_measurement_temperature    123
_cell_measurement_theta_max      79.1280
_cell_measurement_theta_min      4.3850
_cell_volume                     5876.18(13)
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      123.00
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      3.00  50.00   0.50    2.13    --    0.00  37.00  30.00   94
  2  ω    -29.00  52.00   0.50    2.13    --    0.00  77.00  90.00  162
  3  ω    -89.00  27.00   0.50    2.13    --    0.00 -77.00  60.00  232
  4  ω     37.00 126.00   0.50    8.51    --  107.20 -45.00-120.00  178
  5  ω     90.00 116.00   0.50    8.51    --  107.20 -30.00-150.00   52
  6  ω     32.00 130.00   0.50    8.51    --  107.20 -61.00-120.00  196
  7  ω     23.00  55.00   0.50    8.51    --  107.20 -30.00-150.00   64
  8  ω     88.00 178.00   0.50    8.51    --  107.20  30.00-180.00  180
  9  ω     19.00  45.00   0.50    8.51    --  107.20 -45.00 120.00   52
 10  ω     74.00 128.00   0.50    8.51    --  107.20 -45.00 120.00  108
 11  ω     38.00 105.00   0.50    8.51    --  107.20 -15.00  30.00  134
 12  ω    104.00 197.00   0.50    8.51    --  107.20   0.00 -90.00  186
 13  ω     18.00  65.00   0.50    8.51    --  107.20   0.00 -90.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0949769000
_diffrn_orient_matrix_UB_12      0.0202997000
_diffrn_orient_matrix_UB_13      -0.0387074000
_diffrn_orient_matrix_UB_21      -0.1154480000
_diffrn_orient_matrix_UB_22      -0.0257520000
_diffrn_orient_matrix_UB_23      -0.0343319000
_diffrn_orient_matrix_UB_31      -0.0773618000
_diffrn_orient_matrix_UB_32      0.0635273000
_diffrn_orient_matrix_UB_33      -0.0015767000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            36043
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.026
_diffrn_reflns_theta_min         4.102
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.668
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68610
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_description       block
_exptl_crystal_F_000             2400
_exptl_crystal_preparation       SDG
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.246
_refine_diff_density_min         -0.230
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1053
_refine_ls_number_reflns         12474
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0484
_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)+(0.0695P)²+1.6496P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1339
_refine_ls_wR_factor_ref         0.1407
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10301
_reflns_number_total             12474
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce00735e2.cif
_cod_data_source_block           exp_1031_am-r-54-dcm
_cod_database_code               7245261
_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   0.936
_shelx_estimated_absorpt_t_min   0.878
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.623
_oxdiff_exptl_absorpt_empirical_full_min 0.730
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
O3 O 0.78567(11) 0.35341(5) 0.39209(4) 0.0312(2) Uani 1 1 d . . . . .
O1 O 0.26297(11) 0.32901(5) 0.88183(4) 0.0317(2) Uani 1 1 d . . . . .
O4 O 0.52521(12) 0.37956(6) 0.15740(4) 0.0352(2) Uani 1 1 d . . . . .
O2 O 0.02275(12) 0.35837(5) 0.64569(4) 0.0352(2) Uani 1 1 d . . . . .
N12 N 0.58668(12) 0.43673(5) 0.42278(4) 0.0253(2) Uani 1 1 d . . . . .
O7 O 0.66259(14) 0.87917(6) 0.47337(4) 0.0444(3) Uani 1 1 d . . . . .
N10 N 0.80649(12) 0.44082(6) 0.66838(4) 0.0267(2) Uani 1 1 d . . . . .
N13 N 0.31567(12) 0.46402(6) 0.18036(4) 0.0262(2) Uani 1 1 d . . . . .
N14 N 0.11179(13) 0.54908(6) 0.20695(4) 0.0282(3) Uani 1 1 d . . . . .
N11 N 0.59878(12) 0.52568(5) 0.69246(4) 0.0274(2) Uani 1 1 d . . . . .
O6 O 0.93329(16) 0.22501(6) 0.51177(4) 0.0496(3) Uani 1 1 d . . . . .
N9 N -0.06712(12) 0.91857(5) 0.59316(4) 0.0273(2) Uani 1 1 d . . . . .
O5 O 0.82591(16) 0.33983(6) 0.54141(4) 0.0517(3) Uani 1 1 d . . . . .
O8 O 0.57439(17) 0.75457(6) 0.46523(5) 0.0607(4) Uani 1 1 d . . . . .
C32 C 0.60582(14) 0.37545(6) 0.23555(5) 0.0246(3) Uani 1 1 d . . . . .
C33 C 0.70381(13) 0.35092(6) 0.26937(5) 0.0232(3) Uani 1 1 d . . . . .
C23 C 0.19342(13) 0.32856(6) 0.75855(5) 0.0231(3) Uani 1 1 d . . . . .
C18 C 0.30395(14) 0.28583(6) 0.74645(5) 0.0252(3) Uani 1 1 d . . . . .
C76 C 0.44331(14) 0.42226(6) 0.42304(4) 0.0242(3) Uani 1 1 d . . . . .
C34 C 0.69198(14) 0.36587(6) 0.31538(5) 0.0241(3) Uani 1 1 d . . . . .
C58 C 0.66545(15) 0.42467(6) 0.66841(5) 0.0261(3) Uani 1 1 d . . . . .
C25 C 0.78920(14) 0.34172(6) 0.34729(5) 0.0251(3) Uani 1 1 d . . . . .
C78 C 0.17419(15) 0.44863(6) 0.18080(5) 0.0254(3) Uani 1 1 d . . . . .
C28 C 0.81554(14) 0.30917(6) 0.25659(5) 0.0259(3) Uani 1 1 d . . . . .
C15 C 0.27116(14) 0.31732(6) 0.83713(5) 0.0256(3) Uani 1 1 d . . . . .
C24 C 0.17960(14) 0.34372(6) 0.80447(5) 0.0243(3) Uani 1 1 d . . . . .
C83 C 0.25329(15) 0.56442(6) 0.20656(5) 0.0266(3) Uani 1 1 d . . . . .
C21 C 0.11099(15) 0.33684(7) 0.68024(5) 0.0274(3) Uani 1 1 d . . . . .
C43 C -0.11131(15) 0.97416(6) 0.57679(5) 0.0269(3) Uani 1 1 d . . . . .
C27 C 0.91470(15) 0.28594(6) 0.29036(5) 0.0287(3) Uani 1 1 d . . . . .
C22 C 0.09803(14) 0.35377(6) 0.72424(5) 0.0250(3) Uani 1 1 d . . . . .
C55 C 0.07566(14) 0.90376(6) 0.59240(5) 0.0254(3) Uani 1 1 d . . . . .
C84 C 0.35697(14) 0.52147(7) 0.19268(5) 0.0259(3) Uani 1 1 d . . . . .
C64 C 0.62876(14) 0.49493(6) 0.43402(4) 0.0242(3) Uani 1 1 d . . . . .
C71 C 0.33431(15) 0.46679(6) 0.43369(4) 0.0250(3) Uani 1 1 d . . . . .
C17 C 0.39726(15) 0.26043(6) 0.78108(5) 0.0287(3) Uani 1 1 d . . . . .
C31 C 0.61644(14) 0.35847(7) 0.19138(5) 0.0271(3) Uani 1 1 d . . . . .
C69 C 0.52649(15) 0.54230(6) 0.44534(4) 0.0252(3) Uani 1 1 d . . . . .
C62 C 0.74005(15) 0.54166(6) 0.69231(5) 0.0265(3) Uani 1 1 d . . . . .
C61 C 0.84590(14) 0.49870(7) 0.67969(5) 0.0260(3) Uani 1 1 d . . . . .
C16 C 0.38164(15) 0.27515(6) 0.82500(5) 0.0282(3) Uani 1 1 d . . . . .
C70 C 0.37898(15) 0.52679(7) 0.44461(5) 0.0273(3) Uani 1 1 d . . . . .
C79 C 0.07075(15) 0.49198(6) 0.19389(5) 0.0264(3) Uani 1 1 d . . . . .
C57 C 0.55982(14) 0.46803(6) 0.68023(5) 0.0255(3) Uani 1 1 d . . . . .
C26 C 0.90303(15) 0.30159(6) 0.33428(5) 0.0283(3) Uani 1 1 d . . . . .
C50 C 0.18275(15) 0.94514(7) 0.57577(5) 0.0282(3) Uani 1 1 d . . . . .
C68 C 0.57994(17) 0.60295(7) 0.45591(5) 0.0314(3) Uani 1 1 d . . . . .
C65 C 0.77986(16) 0.51042(7) 0.43390(5) 0.0304(3) Uani 1 1 d . . . . .
C75 C 0.39922(16) 0.36048(7) 0.41200(5) 0.0295(3) Uani 1 1 d . . . . .
C20 C 0.22080(16) 0.29431(7) 0.66812(5) 0.0300(3) Uani 1 1 d . . . . .
C19 C 0.31459(15) 0.26993(7) 0.70061(5) 0.0293(3) Uani 1 1 d . . . . .
C72 C 0.18490(15) 0.44766(7) 0.43211(5) 0.0302(3) Uani 1 1 d . . . . .
C29 C 0.82298(15) 0.29292(7) 0.21064(5) 0.0305(3) Uani 1 1 d . . . . .
C48 C -0.01184(16) 1.01813(7) 0.55900(5) 0.0293(3) Uani 1 1 d . . . . .
C30 C 0.72658(16) 0.31646(7) 0.17888(5) 0.0306(3) Uani 1 1 d . . . . .
C49 C 0.13533(17) 1.00225(7) 0.55901(5) 0.0327(3) Uani 1 1 d . . . . .
C73 C 0.14668(16) 0.38843(7) 0.42127(5) 0.0327(3) Uani 1 1 d . . . . .
C80 C -0.08840(16) 0.47615(8) 0.19436(6) 0.0342(3) Uani 1 1 d . . . . .
C54 C 0.12205(16) 0.84454(7) 0.60863(5) 0.0319(3) Uani 1 1 d . . . . .
C51 C 0.33125(16) 0.92545(8) 0.57635(6) 0.0347(3) Uani 1 1 d . . . . .
C44 C -0.26233(17) 0.98982(7) 0.57700(6) 0.0348(3) Uani 1 1 d . . . . .
C77 C 0.13100(17) 0.38398(7) 0.16713(6) 0.0331(3) Uani 1 1 d . . . . .
C74 C 0.25573(17) 0.34420(7) 0.41152(5) 0.0329(3) Uani 1 1 d . . . . .
C85 C 0.51621(16) 0.53690(8) 0.19145(6) 0.0353(3) Uani 1 1 d . . . . .
C56 C 0.40056(16) 0.45183(8) 0.68025(6) 0.0336(3) Uani 1 1 d . . . . .
C60 C 1.00456(16) 0.51528(8) 0.67843(6) 0.0348(3) Uani 1 1 d . . . . .
C53 C 0.26451(17) 0.82734(7) 0.60812(6) 0.0346(3) Uani 1 1 d . . . . .
C67 C 0.72471(18) 0.61591(7) 0.45510(6) 0.0350(3) Uani 1 1 d . . . . .
C81 C 0.29502(19) 0.62868(7) 0.22167(6) 0.0358(3) Uani 1 1 d . . . . .
C63 C 0.77925(19) 0.60654(7) 0.70637(6) 0.0349(3) Uani 1 1 d . . . . .
C66 C 0.82623(17) 0.56894(8) 0.44399(6) 0.0349(3) Uani 1 1 d . . . . .
C47 C -0.06831(19) 1.07529(7) 0.54130(6) 0.0374(3) Uani 1 1 d . . . . .
C59 C 0.62594(18) 0.35927(7) 0.65581(6) 0.0356(3) Uani 1 1 d . . . . .
C52 C 0.37150(16) 0.86835(8) 0.59209(5) 0.0349(3) Uani 1 1 d . . . . .
C46 C -0.2124(2) 1.08831(8) 0.54185(6) 0.0407(4) Uani 1 1 d . . . . .
C45 C -0.31115(18) 1.04519(8) 0.56012(6) 0.0403(4) Uani 1 1 d . . . . .
C37 C 0.9307(2) 0.27851(8) 0.48370(6) 0.0434(4) Uani 1 1 d . . . . .
C36 C 0.9480(2) 0.24354(9) 0.55732(6) 0.0446(4) Uani 1 1 d . . . . .
C42 C 0.6839(2) 0.83723(10) 0.50982(6) 0.0445(4) Uani 1 1 d . . . . .
C35 C 0.8271(2) 0.28583(9) 0.56914(6) 0.0453(4) Uani 1 1 d . . . . .
C40 C 0.5572(2) 0.79716(9) 0.42864(6) 0.0469(4) Uani 1 1 d . . . . .
C41 C 0.5693(2) 0.78739(9) 0.50685(7) 0.0497(5) Uani 1 1 d . . . . .
C39 C 0.6697(2) 0.84705(11) 0.43222(6) 0.0501(5) Uani 1 1 d . . . . .
C38 C 0.8101(2) 0.32182(10) 0.49547(6) 0.0503(5) Uani 1 1 d . . . . .
H72 H 0.111(2) 0.4793(9) 0.4396(6) 0.040(5) Uiso 1 1 d . . . . .
H54 H 0.045(2) 0.8172(10) 0.6201(6) 0.044(5) Uiso 1 1 d . . . . .
H73 H 0.045(2) 0.3764(9) 0.4199(6) 0.040(5) Uiso 1 1 d . . . . .
H66 H 0.929(2) 0.5797(10) 0.4426(6) 0.045(5) Uiso 1 1 d . . . . .
H34 H 0.6167(19) 0.3938(9) 0.3240(6) 0.032(4) Uiso 1 1 d . . . . .
H27 H 0.996(2) 0.2602(9) 0.2816(6) 0.039(5) Uiso 1 1 d . . . . .
H29 H 0.903(2) 0.2645(9) 0.2018(6) 0.042(5) Uiso 1 1 d . . . . .
H65 H 0.848(2) 0.4780(9) 0.4259(6) 0.034(4) Uiso 1 1 d . . . . .
H19 H 0.396(2) 0.2406(9) 0.6922(6) 0.037(5) Uiso 1 1 d . . . . .
H24 H 0.1042(18) 0.3733(8) 0.8142(5) 0.029(4) Uiso 1 1 d . . . . .
H77A H 0.075(2) 0.3836(10) 0.1376(7) 0.053(6) Uiso 1 1 d . . . . .
H45 H -0.414(2) 1.0542(11) 0.5613(7) 0.056(6) Uiso 1 1 d . . . . .
H20 H 0.227(2) 0.2851(9) 0.6356(6) 0.039(5) Uiso 1 1 d . . . . .
H56A H 0.385(2) 0.4190(10) 0.7026(6) 0.043(5) Uiso 1 1 d . . . . .
H17 H 0.476(2) 0.2333(9) 0.7734(6) 0.036(5) Uiso 1 1 d . . . . .
H68 H 0.511(2) 0.6351(9) 0.4635(6) 0.037(5) Uiso 1 1 d . . . . .
H80A H -0.124(2) 0.4649(9) 0.1641(7) 0.041(5) Uiso 1 1 d . . . . .
H32 H 0.5254(19) 0.4030(8) 0.2439(6) 0.032(4) Uiso 1 1 d . . . . .
H26 H 0.974(2) 0.2868(10) 0.3582(6) 0.043(5) Uiso 1 1 d . . . . .
H53 H 0.295(2) 0.7862(10) 0.6187(6) 0.042(5) Uiso 1 1 d . . . . .
H22 H 0.0178(19) 0.3833(8) 0.7327(6) 0.031(4) Uiso 1 1 d . . . . .
H3 H 0.715(2) 0.3799(10) 0.3988(7) 0.047(5) Uiso 1 1 d . . . . .
H77B H 0.218(2) 0.3569(10) 0.1634(7) 0.045(5) Uiso 1 1 d . . . . .
H30 H 0.731(2) 0.3063(9) 0.1467(6) 0.036(5) Uiso 1 1 d . . . . .
H70 H 0.306(2) 0.5568(9) 0.4508(6) 0.036(5) Uiso 1 1 d . . . . .
H44 H -0.328(2) 0.9601(11) 0.5912(7) 0.055(6) Uiso 1 1 d . . . . .
H51 H 0.402(2) 0.9539(10) 0.5644(6) 0.045(5) Uiso 1 1 d . . . . .
H59A H 0.712(2) 0.3315(10) 0.6624(7) 0.053(6) Uiso 1 1 d . . . . .
H75 H 0.478(2) 0.3298(9) 0.4053(6) 0.038(5) Uiso 1 1 d . . . . .
H80B H -0.105(2) 0.4382(11) 0.2152(7) 0.052(6) Uiso 1 1 d . . . . .
H67 H 0.763(2) 0.6575(10) 0.4627(7) 0.046(5) Uiso 1 1 d . . . . .
H36A H 1.041(2) 0.2698(11) 0.5639(7) 0.059(6) Uiso 1 1 d . . . . .
H1 H 0.196(3) 0.3595(12) 0.8865(8) 0.067(7) Uiso 1 1 d . . . . .
H52 H 0.475(2) 0.8559(10) 0.5924(6) 0.045(5) Uiso 1 1 d . . . . .
H74 H 0.227(2) 0.3008(10) 0.4040(7) 0.046(5) Uiso 1 1 d . . . . .
H85A H 0.534(3) 0.5775(13) 0.1780(8) 0.068(7) Uiso 1 1 d . . . . .
H85B H 0.561(3) 0.5375(12) 0.2214(8) 0.068(7) Uiso 1 1 d . . . . .
H60A H 1.019(3) 0.5552(13) 0.6636(8) 0.070(7) Uiso 1 1 d . . . . .
H59B H 0.595(3) 0.3559(12) 0.6254(9) 0.069(7) Uiso 1 1 d . . . . .
H80C H -0.144(3) 0.5124(12) 0.2048(8) 0.063(7) Uiso 1 1 d . . . . .
H35A H 0.728(2) 0.2619(11) 0.5646(7) 0.055(6) Uiso 1 1 d . . . . .
H56B H 0.348(3) 0.4885(12) 0.6889(8) 0.061(7) Uiso 1 1 d . . . . .
H35B H 0.845(2) 0.2993(11) 0.6014(8) 0.056(6) Uiso 1 1 d . . . . .
H16 H 0.445(2) 0.2560(9) 0.8500(6) 0.040(5) Uiso 1 1 d . . . . .
H63A H 0.810(3) 0.6287(12) 0.6814(8) 0.064(7) Uiso 1 1 d . . . . .
H60B H 1.048(3) 0.5184(12) 0.7090(8) 0.067(7) Uiso 1 1 d . . . . .
H56C H 0.365(2) 0.4394(9) 0.6498(7) 0.039(5) Uiso 1 1 d . . . . .
H49 H 0.204(2) 1.0305(9) 0.5462(6) 0.041(5) Uiso 1 1 d . . . . .
H2 H -0.047(2) 0.3855(11) 0.6555(7) 0.058(6) Uiso 1 1 d . . . . .
H81A H 0.375(3) 0.6257(11) 0.2448(8) 0.064(7) Uiso 1 1 d . . . . .
H40A H 0.452(2) 0.8149(9) 0.4295(6) 0.041(5) Uiso 1 1 d . . . . .
H59C H 0.548(3) 0.3439(13) 0.6750(9) 0.076(8) Uiso 1 1 d . . . . .
H63B H 0.698(3) 0.6270(12) 0.7197(8) 0.072(7) Uiso 1 1 d . . . . .
H60C H 1.056(3) 0.4834(13) 0.6618(8) 0.074(8) Uiso 1 1 d . . . . .
H36B H 0.950(2) 0.2053(12) 0.5762(8) 0.062(6) Uiso 1 1 d . . . . .
H81B H 0.210(3) 0.6495(12) 0.2335(8) 0.070(7) Uiso 1 1 d . . . . .
H85C H 0.566(3) 0.5073(12) 0.1718(8) 0.068(7) Uiso 1 1 d . . . . .
H47 H 0.004(2) 1.1064(11) 0.5298(7) 0.057(6) Uiso 1 1 d . . . . .
H38A H 0.714(3) 0.2961(11) 0.4902(7) 0.056(6) Uiso 1 1 d . . . . .
H42A H 0.783(3) 0.8175(11) 0.5087(7) 0.058(6) Uiso 1 1 d . . . . .
H42B H 0.675(3) 0.8643(12) 0.5379(8) 0.066(7) Uiso 1 1 d . . . . .
H40B H 0.566(3) 0.7726(13) 0.3998(9) 0.075(7) Uiso 1 1 d . . . . .
H39A H 0.652(3) 0.8789(12) 0.4060(8) 0.067(7) Uiso 1 1 d . . . . .
H81C H 0.331(3) 0.6506(12) 0.1967(8) 0.065(7) Uiso 1 1 d . . . . .
H41A H 0.464(2) 0.8074(10) 0.5090(7) 0.051(6) Uiso 1 1 d . . . . .
H46 H -0.252(2) 1.1270(11) 0.5283(7) 0.056(6) Uiso 1 1 d . . . . .
H77C H 0.068(2) 0.3645(10) 0.1904(7) 0.051(6) Uiso 1 1 d . . . . .
H37A H 0.917(2) 0.2638(10) 0.4523(7) 0.051(6) Uiso 1 1 d . . . . .
H4 H 0.457(3) 0.4073(13) 0.1670(8) 0.074(8) Uiso 1 1 d . . . . .
H37B H 1.033(3) 0.3003(11) 0.4874(8) 0.062(6) Uiso 1 1 d . . . . .
H39B H 0.769(3) 0.8272(12) 0.4304(8) 0.065(7) Uiso 1 1 d . . . . .
H63C H 0.863(3) 0.6063(11) 0.7288(8) 0.066(7) Uiso 1 1 d . . . . .
H38B H 0.808(3) 0.3601(13) 0.4766(9) 0.077(8) Uiso 1 1 d . . . . .
H41B H 0.588(2) 0.7581(12) 0.5298(8) 0.063(7) Uiso 1 1 d . . . . .
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'
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
C25 O3 H3 112.9(13) . . ?
C15 O1 H1 110.5(15) . . ?
C31 O4 H4 112.9(15) . . ?
C21 O2 H2 111.7(14) . . ?
C64 N12 C76 118.66(11) . . ?
C39 O7 C42 109.98(15) . . ?
C61 N10 C58 119.45(12) . . ?
C78 N13 C84 119.14(12) . . ?
C83 N14 C79 118.90(12) . . ?
C57 N11 C62 118.88(12) . . ?
C36 O6 C37 109.43(13) . . ?
C55 N9 C43 118.64(12) . . ?
C38 O5 C35 109.38(14) . . ?
C40 O8 C41 109.67(14) . . ?
C33 C32 H32 120.1(10) . . ?
C31 C32 C33 120.62(12) . . ?
C31 C32 H32 119.2(10) . . ?
C32 C33 C28 118.89(13) . . ?
C34 C33 C32 121.79(12) . . ?
C34 C33 C28 119.31(12) . . ?
C24 C23 C18 119.29(12) . . ?
C24 C23 C22 121.73(12) . . ?
C22 C23 C18 118.97(13) . . ?
C17 C18 C23 118.40(13) . . ?
C19 C18 C23 118.81(13) . . ?
C19 C18 C17 122.79(12) . . ?
N12 C76 C71 122.38(12) . . ?
N12 C76 C75 118.65(12) . . ?
C75 C76 C71 118.97(12) . . ?
C33 C34 H34 119.3(10) . . ?
C25 C34 C33 120.40(12) . . ?
C25 C34 H34 120.3(10) . . ?
N10 C58 C57 120.31(13) . . ?
N10 C58 C59 117.79(13) . . ?
C57 C58 C59 121.90(13) . . ?
O3 C25 C34 124.32(12) . . ?
O3 C25 C26 115.56(12) . . ?
C34 C25 C26 120.12(13) . . ?
N13 C78 C79 120.41(13) . . ?
N13 C78 C77 118.09(12) . . ?
C79 C78 C77 121.50(12) . . ?
C27 C28 C33 118.55(13) . . ?
C27 C28 C29 122.71(12) . . ?
C29 C28 C33 118.73(13) . . ?
O1 C15 C24 123.70(12) . . ?
O1 C15 C16 116.13(12) . . ?
C24 C15 C16 120.16(13) . . ?
C23 C24 H24 121.6(10) . . ?
C15 C24 C23 120.47(12) . . ?
C15 C24 H24 117.9(10) . . ?
N14 C83 C84 120.62(13) . . ?
N14 C83 C81 117.30(13) . . ?
C84 C83 C81 122.08(13) . . ?
O2 C21 C22 123.87(13) . . ?
O2 C21 C20 115.52(13) . . ?
C22 C21 C20 120.61(13) . . ?
N9 C43 C48 122.39(13) . . ?
N9 C43 C44 118.94(13) . . ?
C44 C43 C48 118.67(13) . . ?
C28 C27 H27 119.0(11) . . ?
C26 C27 C28 121.27(13) . . ?
C26 C27 H27 119.6(11) . . ?
C23 C22 H22 119.4(10) . . ?
C21 C22 C23 120.51(12) . . ?
C21 C22 H22 120.0(10) . . ?
N9 C55 C50 122.68(13) . . ?
N9 C55 C54 118.77(12) . . ?
C54 C55 C50 118.54(13) . . ?
N13 C84 C83 120.26(12) . . ?
N13 C84 C85 117.43(13) . . ?
C83 C84 C85 122.31(13) . . ?
N12 C64 C69 122.46(12) . . ?
N12 C64 C65 118.92(12) . . ?
C65 C64 C69 118.60(13) . . ?
C70 C71 C76 118.34(12) . . ?
C70 C71 C72 123.17(13) . . ?
C72 C71 C76 118.48(13) . . ?
C18 C17 H17 119.6(11) . . ?
C16 C17 C18 121.49(12) . . ?
C16 C17 H17 118.9(11) . . ?
O4 C31 C32 123.70(12) . . ?
O4 C31 C30 115.95(13) . . ?
C32 C31 C30 120.34(13) . . ?
C70 C69 C64 118.00(13) . . ?
C70 C69 C68 123.14(13) . . ?
C68 C69 C64 118.84(13) . . ?
N11 C62 C61 120.72(13) . . ?
N11 C62 C63 117.24(13) . . ?
C61 C62 C63 122.03(13) . . ?
N10 C61 C62 120.04(12) . . ?
N10 C61 C60 117.81(13) . . ?
C62 C61 C60 122.15(14) . . ?
C15 C16 H16 117.8(11) . . ?
C17 C16 C15 120.18(13) . . ?
C17 C16 H16 122.0(11) . . ?
C71 C70 C69 120.13(13) . . ?
C71 C70 H70 118.2(11) . . ?
C69 C70 H70 121.7(11) . . ?
N14 C79 C78 120.66(12) . . ?
N14 C79 C80 117.81(13) . . ?
C78 C79 C80 121.52(13) . . ?
N11 C57 C58 120.58(12) . . ?
N11 C57 C56 117.56(12) . . ?
C58 C57 C56 121.85(13) . . ?
C25 C26 H26 117.6(11) . . ?
C27 C26 C25 120.30(13) . . ?
C27 C26 H26 122.1(11) . . ?
C49 C50 C55 117.91(13) . . ?
C49 C50 C51 123.37(14) . . ?
C51 C50 C55 118.70(13) . . ?
C69 C68 H68 119.1(11) . . ?
C67 C68 C69 120.70(14) . . ?
C67 C68 H68 120.2(11) . . ?
C64 C65 H65 117.7(11) . . ?
C66 C65 C64 120.70(14) . . ?
C66 C65 H65 121.6(11) . . ?
C76 C75 H75 117.6(11) . . ?
C74 C75 C76 120.45(14) . . ?
C74 C75 H75 121.9(11) . . ?
C21 C20 H20 116.9(11) . . ?
C19 C20 C21 119.79(14) . . ?
C19 C20 H20 123.3(11) . . ?
C18 C19 H19 118.2(10) . . ?
C20 C19 C18 121.31(13) . . ?
C20 C19 H19 120.4(10) . . ?
C71 C72 H72 117.0(11) . . ?
C73 C72 C71 120.98(14) . . ?
C73 C72 H72 122.0(11) . . ?
C28 C29 H29 118.4(11) . . ?
C30 C29 C28 121.31(13) . . ?
C30 C29 H29 120.2(11) . . ?
C49 C48 C43 118.07(13) . . ?
C49 C48 C47 123.14(14) . . ?
C47 C48 C43 118.78(14) . . ?
C31 C30 H30 117.4(11) . . ?
C29 C30 C31 120.10(14) . . ?
C29 C30 H30 122.5(11) . . ?
C50 C49 C48 120.28(13) . . ?
C50 C49 H49 119.9(12) . . ?
C48 C49 H49 119.7(12) . . ?
C72 C73 C74 120.21(13) . . ?
C72 C73 H73 120.0(12) . . ?
C74 C73 H73 119.8(12) . . ?
C79 C80 H80A 109.3(11) . . ?
C79 C80 H80B 110.8(12) . . ?
C79 C80 H80C 109.6(14) . . ?
H80A C80 H80B 107.7(16) . . ?
H80A C80 H80C 109.6(17) . . ?
H80B C80 H80C 109.9(17) . . ?
C55 C54 H54 116.5(12) . . ?
C53 C54 C55 120.86(14) . . ?
C53 C54 H54 122.7(12) . . ?
C50 C51 H51 117.4(12) . . ?
C52 C51 C50 121.08(14) . . ?
C52 C51 H51 121.5(12) . . ?
C43 C44 H44 117.3(13) . . ?
C45 C44 C43 120.53(15) . . ?
C45 C44 H44 122.1(13) . . ?
C78 C77 H77A 111.5(13) . . ?
C78 C77 H77B 111.7(12) . . ?
C78 C77 H77C 110.6(12) . . ?
H77A C77 H77B 106.2(16) . . ?
H77A C77 H77C 108.2(17) . . ?
H77B C77 H77C 108.4(17) . . ?
C75 C74 C73 120.89(14) . . ?
C75 C74 H74 119.3(12) . . ?
C73 C74 H74 119.8(12) . . ?
C84 C85 H85A 112.9(14) . . ?
C84 C85 H85B 110.6(14) . . ?
C84 C85 H85C 110.3(14) . . ?
H85A C85 H85B 107(2) . . ?
H85A C85 H85C 104(2) . . ?
H85B C85 H85C 112(2) . . ?
C57 C56 H56A 110.0(11) . . ?
C57 C56 H56B 107.9(14) . . ?
C57 C56 H56C 109.8(11) . . ?
H56A C56 H56B 108.3(17) . . ?
H56A C56 H56C 112.0(16) . . ?
H56B C56 H56C 108.8(17) . . ?
C61 C60 H60A 111.8(14) . . ?
C61 C60 H60B 110.0(14) . . ?
C61 C60 H60C 109.6(15) . . ?
H60A C60 H60B 108(2) . . ?
H60A C60 H60C 108(2) . . ?
H60B C60 H60C 110(2) . . ?
C54 C53 C52 120.90(15) . . ?
C54 C53 H53 120.3(12) . . ?
C52 C53 H53 118.8(12) . . ?
C68 C67 C66 120.50(14) . . ?
C68 C67 H67 121.4(12) . . ?
C66 C67 H67 118.1(12) . . ?
C83 C81 H81A 108.7(14) . . ?
C83 C81 H81B 109.7(15) . . ?
C83 C81 H81C 108.5(15) . . ?
H81A C81 H81B 111(2) . . ?
H81A C81 H81C 108(2) . . ?
H81B C81 H81C 111(2) . . ?
C62 C63 H63A 109.3(15) . . ?
C62 C63 H63B 111.3(16) . . ?
C62 C63 H63C 110.5(14) . . ?
H63A C63 H63B 111(2) . . ?
H63A C63 H63C 106(2) . . ?
H63B C63 H63C 108(2) . . ?
C65 C66 C67 120.66(14) . . ?
C65 C66 H66 120.3(12) . . ?
C67 C66 H66 119.0(12) . . ?
C48 C47 H47 117.8(13) . . ?
C46 C47 C48 120.81(15) . . ?
C46 C47 H47 121.4(13) . . ?
C58 C59 H59A 109.6(13) . . ?
C58 C59 H59B 111.9(16) . . ?
C58 C59 H59C 110.0(15) . . ?
H59A C59 H59B 110.1(19) . . ?
H59A C59 H59C 105.6(19) . . ?
H59B C59 H59C 109(2) . . ?
C51 C52 C53 119.90(14) . . ?
C51 C52 H52 119.7(12) . . ?
C53 C52 H52 120.4(12) . . ?
C47 C46 C45 120.56(15) . . ?
C47 C46 H46 120.5(13) . . ?
C45 C46 H46 118.9(13) . . ?
C44 C45 C46 120.65(15) . . ?
C44 C45 H45 117.8(14) . . ?
C46 C45 H45 121.5(14) . . ?
O6 C37 C38 111.02(16) . . ?
O6 C37 H37A 107.0(13) . . ?
O6 C37 H37B 108.0(13) . . ?
C38 C37 H37A 110.9(12) . . ?
C38 C37 H37B 111.2(13) . . ?
H37A C37 H37B 108.5(17) . . ?
O6 C36 C35 111.19(15) . . ?
O6 C36 H36A 112.1(12) . . ?
O6 C36 H36B 107.8(14) . . ?
C35 C36 H36A 103.6(13) . . ?
C35 C36 H36B 111.4(13) . . ?
H36A C36 H36B 110.7(18) . . ?
O7 C42 C41 109.89(15) . . ?
O7 C42 H42A 109.6(13) . . ?
O7 C42 H42B 104.3(14) . . ?
C41 C42 H42A 109.0(14) . . ?
C41 C42 H42B 112.1(14) . . ?
H42A C42 H42B 111.8(18) . . ?
O5 C35 C36 110.35(15) . . ?
O5 C35 H35A 110.1(12) . . ?
O5 C35 H35B 108.2(13) . . ?
C36 C35 H35A 108.6(12) . . ?
C36 C35 H35B 108.1(13) . . ?
H35A C35 H35B 111.5(17) . . ?
O8 C40 C39 110.99(16) . . ?
O8 C40 H40A 106.6(10) . . ?
O8 C40 H40B 107.5(15) . . ?
C39 C40 H40A 111.9(11) . . ?
C39 C40 H40B 110.9(15) . . ?
H40A C40 H40B 108.8(17) . . ?
O8 C41 C42 110.70(16) . . ?
O8 C41 H41A 108.8(12) . . ?
O8 C41 H41B 106.6(15) . . ?
C42 C41 H41A 109.8(12) . . ?
C42 C41 H41B 109.7(15) . . ?
H41A C41 H41B 111.2(18) . . ?
O7 C39 C40 110.83(14) . . ?
O7 C39 H39A 108.4(14) . . ?
O7 C39 H39B 109.5(14) . . ?
C40 C39 H39A 109.9(13) . . ?
C40 C39 H39B 108.3(14) . . ?
H39A C39 H39B 109.9(19) . . ?
O5 C38 C37 110.61(15) . . ?
O5 C38 H38A 109.6(12) . . ?
O5 C38 H38B 108.3(15) . . ?
C37 C38 H38A 105.0(13) . . ?
C37 C38 H38B 112.1(15) . . ?
H38A C38 H38B 111.2(19) . . ?
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
O3 C25 1.3601(18) . ?
O3 H3 0.90(2) . ?
O1 C15 1.3608(17) . ?
O1 H1 0.91(3) . ?
O4 C31 1.3601(18) . ?
O4 H4 0.92(3) . ?
O2 C21 1.3600(18) . ?
O2 H2 0.92(2) . ?
N12 C76 1.3504(17) . ?
N12 C64 1.3498(18) . ?
O7 C42 1.419(2) . ?
O7 C39 1.412(2) . ?
N10 C58 1.3384(18) . ?
N10 C61 1.3374(19) . ?
N13 C78 1.3388(17) . ?
N13 C84 1.3408(18) . ?
N14 C83 1.3386(18) . ?
N14 C79 1.3393(19) . ?
N11 C62 1.3397(18) . ?
N11 C57 1.3385(18) . ?
O6 C37 1.424(2) . ?
O6 C36 1.415(2) . ?
N9 C43 1.3487(18) . ?
N9 C55 1.3479(17) . ?
O5 C35 1.427(2) . ?
O5 C38 1.423(2) . ?
O8 C40 1.428(3) . ?
O8 C41 1.430(3) . ?
C32 C33 1.4195(19) . ?
C32 C31 1.374(2) . ?
C32 H32 0.987(18) . ?
C33 C34 1.417(2) . ?
C33 C28 1.4281(18) . ?
C23 C18 1.4278(18) . ?
C23 C24 1.418(2) . ?
C23 C22 1.4211(19) . ?
C18 C17 1.418(2) . ?
C18 C19 1.415(2) . ?
C76 C71 1.4315(19) . ?
C76 C75 1.4253(19) . ?
C34 C25 1.3739(19) . ?
C34 H34 0.959(18) . ?
C58 C57 1.4022(19) . ?
C58 C59 1.499(2) . ?
C25 C26 1.4227(19) . ?
C78 C79 1.3995(19) . ?
C78 C77 1.499(2) . ?
C28 C27 1.415(2) . ?
C28 C29 1.418(2) . ?
C15 C24 1.3773(19) . ?
C15 C16 1.4199(19) . ?
C24 H24 0.994(17) . ?
C83 C84 1.403(2) . ?
C83 C81 1.500(2) . ?
C21 C22 1.371(2) . ?
C21 C20 1.4204(19) . ?
C43 C48 1.434(2) . ?
C43 C44 1.425(2) . ?
C27 C26 1.360(2) . ?
C27 H27 0.974(19) . ?
C22 H22 1.013(18) . ?
C55 C50 1.4316(19) . ?
C55 C54 1.423(2) . ?
C84 C85 1.4986(19) . ?
C64 C69 1.4367(19) . ?
C64 C65 1.4244(19) . ?
C71 C70 1.390(2) . ?
C71 C72 1.4284(19) . ?
C17 C16 1.360(2) . ?
C17 H17 0.963(19) . ?
C31 C30 1.4187(19) . ?
C69 C70 1.3915(19) . ?
C69 C68 1.426(2) . ?
C62 C61 1.405(2) . ?
C62 C63 1.499(2) . ?
C61 C60 1.4992(19) . ?
C16 H16 1.011(19) . ?
C70 H70 0.957(19) . ?
C79 C80 1.4983(19) . ?
C57 C56 1.5005(19) . ?
C26 H26 0.99(2) . ?
C50 C49 1.390(2) . ?
C50 C51 1.425(2) . ?
C68 C67 1.357(2) . ?
C68 H68 0.971(19) . ?
C65 C66 1.360(2) . ?
C65 H65 0.972(19) . ?
C75 C74 1.360(2) . ?
C75 H75 1.005(19) . ?
C20 C19 1.368(2) . ?
C20 H20 0.995(19) . ?
C19 H19 1.018(19) . ?
C72 C73 1.359(2) . ?
C72 H72 0.99(2) . ?
C29 C30 1.362(2) . ?
C29 H29 1.00(2) . ?
C48 C49 1.391(2) . ?
C48 C47 1.428(2) . ?
C30 H30 0.987(18) . ?
C49 H49 0.97(2) . ?
C73 C74 1.421(2) . ?
C73 H73 0.963(19) . ?
C80 H80A 0.97(2) . ?
C80 H80B 1.04(2) . ?
C80 H80C 0.99(2) . ?
C54 C53 1.358(2) . ?
C54 H54 0.99(2) . ?
C51 C52 1.362(2) . ?
C51 H51 0.97(2) . ?
C44 C45 1.362(2) . ?
C44 H44 0.99(2) . ?
C77 H77A 1.00(2) . ?
C77 H77B 1.00(2) . ?
C77 H77C 1.01(2) . ?
C74 H74 0.99(2) . ?
C85 H85A 0.98(3) . ?
C85 H85B 0.96(2) . ?
C85 H85C 0.99(3) . ?
C56 H56A 0.99(2) . ?
C56 H56B 0.97(2) . ?
C56 H56C 0.985(19) . ?
C60 H60A 0.98(3) . ?
C60 H60B 0.98(2) . ?
C60 H60C 0.98(3) . ?
C53 C52 1.419(2) . ?
C53 H53 0.98(2) . ?
C67 C66 1.424(2) . ?
C67 H67 0.98(2) . ?
C81 H81A 0.99(2) . ?
C81 H81B 0.98(3) . ?
C81 H81C 0.95(3) . ?
C63 H63A 0.94(3) . ?
C63 H63B 0.96(3) . ?
C63 H63C 0.99(2) . ?
C66 H66 0.97(2) . ?
C47 C46 1.351(2) . ?
C47 H47 1.01(2) . ?
C59 H59A 1.00(2) . ?
C59 H59B 0.94(3) . ?
C59 H59C 1.00(3) . ?
C52 H52 0.98(2) . ?
C46 C45 1.423(3) . ?
C46 H46 0.99(2) . ?
C45 H45 0.97(2) . ?
C37 C38 1.500(3) . ?
C37 H37A 0.99(2) . ?
C37 H37B 1.05(2) . ?
C36 C35 1.489(3) . ?
C36 H36A 1.03(2) . ?
C36 H36B 1.00(2) . ?
C42 C41 1.502(3) . ?
C42 H42A 1.00(2) . ?
C42 H42B 1.03(2) . ?
C35 H35A 1.05(2) . ?
C35 H35B 1.01(2) . ?
C40 C39 1.490(3) . ?
C40 H40A 1.042(19) . ?
C40 H40B 1.02(3) . ?
C41 H41A 1.06(2) . ?
C41 H41B 0.94(2) . ?
C39 H39A 1.05(2) . ?
C39 H39B 1.01(2) . ?
C38 H38A 1.05(2) . ?
C38 H38B 1.00(3) . ?
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
O3 H3 N12 0.90(2) 1.86(2) 2.7465(15) 169.5(19) . yes
O1 H1 N9 0.91(3) 1.86(3) 2.7619(16) 170(2) 2_546 yes
O2 H2 N10 0.92(2) 1.85(2) 2.7692(16) 173(2) 1_455 yes
O4 H4 N13 0.92(3) 1.84(3) 2.7554(16) 174(2) . 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
O3 C25 C26 C27 178.74(12) . . . . ?
O1 C15 C24 C23 -179.05(12) . . . . ?
O1 C15 C16 C17 179.60(12) . . . . ?
O4 C31 C30 C29 179.98(13) . . . . ?
O2 C21 C22 C23 179.17(12) . . . . ?
O2 C21 C20 C19 -179.78(13) . . . . ?
N12 C76 C71 C70 -0.7(2) . . . . ?
N12 C76 C71 C72 178.58(13) . . . . ?
N12 C76 C75 C74 -179.45(14) . . . . ?
N12 C64 C69 C70 0.1(2) . . . . ?
N12 C64 C69 C68 -178.71(13) . . . . ?
N12 C64 C65 C66 178.44(14) . . . . ?
O7 C42 C41 O8 58.5(2) . . . . ?
N10 C58 C57 N11 -1.3(2) . . . . ?
N10 C58 C57 C56 179.45(13) . . . . ?
N13 C78 C79 N14 -1.2(2) . . . . ?
N13 C78 C79 C80 179.53(13) . . . . ?
N14 C83 C84 N13 -1.2(2) . . . . ?
N14 C83 C84 C85 179.57(13) . . . . ?
N11 C62 C61 N10 -1.1(2) . . . . ?
N11 C62 C61 C60 179.01(13) . . . . ?
O6 C37 C38 O5 57.6(2) . . . . ?
O6 C36 C35 O5 -59.1(2) . . . . ?
N9 C43 C48 C49 -0.2(2) . . . . ?
N9 C43 C48 C47 178.44(14) . . . . ?
N9 C43 C44 C45 -179.02(15) . . . . ?
N9 C55 C50 C49 -1.3(2) . . . . ?
N9 C55 C50 C51 179.93(13) . . . . ?
N9 C55 C54 C53 179.35(14) . . . . ?
O8 C40 C39 O7 -57.7(2) . . . . ?
C32 C33 C34 C25 -179.53(12) . . . . ?
C32 C33 C28 C27 178.68(12) . . . . ?
C32 C33 C28 C29 -1.05(18) . . . . ?
C32 C31 C30 C29 -0.3(2) . . . . ?
C33 C32 C31 O4 179.17(12) . . . . ?
C33 C32 C31 C30 -0.5(2) . . . . ?
C33 C34 C25 O3 -179.78(12) . . . . ?
C33 C34 C25 C26 0.22(19) . . . . ?
C33 C28 C27 C26 1.4(2) . . . . ?
C33 C28 C29 C30 0.2(2) . . . . ?
C23 C18 C17 C16 1.1(2) . . . . ?
C23 C18 C19 C20 -0.5(2) . . . . ?
C18 C23 C24 C15 -0.35(18) . . . . ?
C18 C23 C22 C21 0.65(19) . . . . ?
C18 C17 C16 C15 -0.7(2) . . . . ?
C76 N12 C64 C69 -1.29(19) . . . . ?
C76 N12 C64 C65 179.86(12) . . . . ?
C76 C71 C70 C69 -0.5(2) . . . . ?
C76 C71 C72 C73 0.7(2) . . . . ?
C76 C75 C74 C73 1.0(2) . . . . ?
C34 C33 C28 C27 -2.44(18) . . . . ?
C34 C33 C28 C29 177.83(12) . . . . ?
C34 C25 C26 C27 -1.3(2) . . . . ?
C58 N10 C61 C62 1.2(2) . . . . ?
C58 N10 C61 C60 -178.91(13) . . . . ?
C78 N13 C84 C83 1.1(2) . . . . ?
C78 N13 C84 C85 -179.65(13) . . . . ?
C28 C33 C34 C25 1.63(19) . . . . ?
C28 C27 C26 C25 0.4(2) . . . . ?
C28 C29 C30 C31 0.4(2) . . . . ?
C24 C23 C18 C17 -0.57(18) . . . . ?
C24 C23 C18 C19 178.56(12) . . . . ?
C24 C23 C22 C21 -177.99(12) . . . . ?
C24 C15 C16 C17 -0.2(2) . . . . ?
C83 N14 C79 C78 1.1(2) . . . . ?
C83 N14 C79 C80 -179.61(13) . . . . ?
C21 C20 C19 C18 0.5(2) . . . . ?
C43 N9 C55 C50 1.3(2) . . . . ?
C43 N9 C55 C54 -178.48(13) . . . . ?
C43 C48 C49 C50 0.2(2) . . . . ?
C43 C48 C47 C46 1.0(2) . . . . ?
C43 C44 C45 C46 0.2(3) . . . . ?
C27 C28 C29 C30 -179.48(13) . . . . ?
C22 C23 C18 C17 -179.24(12) . . . . ?
C22 C23 C18 C19 -0.11(18) . . . . ?
C22 C23 C24 C15 178.28(12) . . . . ?
C22 C21 C20 C19 0.0(2) . . . . ?
C55 N9 C43 C48 -0.5(2) . . . . ?
C55 N9 C43 C44 179.27(13) . . . . ?
C55 C50 C49 C48 0.5(2) . . . . ?
C55 C50 C51 C52 0.4(2) . . . . ?
C55 C54 C53 C52 1.1(2) . . . . ?
C84 N13 C78 C79 0.1(2) . . . . ?
C84 N13 C78 C77 -179.64(13) . . . . ?
C64 N12 C76 C71 1.60(19) . . . . ?
C64 N12 C76 C75 -178.83(12) . . . . ?
C64 C69 C70 C71 0.7(2) . . . . ?
C64 C69 C68 C67 0.3(2) . . . . ?
C64 C65 C66 C67 0.3(2) . . . . ?
C71 C76 C75 C74 0.1(2) . . . . ?
C71 C72 C73 C74 0.4(2) . . . . ?
C17 C18 C19 C20 178.61(13) . . . . ?
C31 C32 C33 C34 -177.64(12) . . . . ?
C31 C32 C33 C28 1.20(19) . . . . ?
C69 C64 C65 C66 -0.5(2) . . . . ?
C69 C68 C67 C66 -0.5(2) . . . . ?
C62 N11 C57 C58 1.4(2) . . . . ?
C62 N11 C57 C56 -179.32(13) . . . . ?
C61 N10 C58 C57 -0.1(2) . . . . ?
C61 N10 C58 C59 -179.63(13) . . . . ?
C16 C15 C24 C23 0.76(19) . . . . ?
C70 C71 C72 C73 -179.98(14) . . . . ?
C70 C69 C68 C67 -178.45(14) . . . . ?
C79 N14 C83 C84 0.0(2) . . . . ?
C79 N14 C83 C81 -179.67(13) . . . . ?
C57 N11 C62 C61 -0.2(2) . . . . ?
C57 N11 C62 C63 -179.80(13) . . . . ?
C50 C55 C54 C53 -0.5(2) . . . . ?
C50 C51 C52 C53 0.2(2) . . . . ?
C68 C69 C70 C71 179.53(13) . . . . ?
C68 C67 C66 C65 0.2(2) . . . . ?
C65 C64 C69 C70 178.98(13) . . . . ?
C65 C64 C69 C68 0.1(2) . . . . ?
C75 C76 C71 C70 179.69(13) . . . . ?
C75 C76 C71 C72 -0.99(19) . . . . ?
C20 C21 C22 C23 -0.6(2) . . . . ?
C19 C18 C17 C16 -177.98(13) . . . . ?
C72 C71 C70 C69 -179.75(13) . . . . ?
C72 C73 C74 C75 -1.3(2) . . . . ?
C29 C28 C27 C26 -178.84(13) . . . . ?
C48 C43 C44 C45 0.8(2) . . . . ?
C48 C47 C46 C45 0.0(3) . . . . ?
C49 C50 C51 C52 -178.27(15) . . . . ?
C49 C48 C47 C46 179.59(16) . . . . ?
C54 C55 C50 C49 178.46(14) . . . . ?
C54 C55 C50 C51 -0.3(2) . . . . ?
C54 C53 C52 C51 -0.9(3) . . . . ?
C51 C50 C49 C48 179.21(14) . . . . ?
C44 C43 C48 C49 179.98(14) . . . . ?
C44 C43 C48 C47 -1.4(2) . . . . ?
C77 C78 C79 N14 178.50(13) . . . . ?
C77 C78 C79 C80 -0.7(2) . . . . ?
C81 C83 C84 N13 178.54(13) . . . . ?
C81 C83 C84 C85 -0.7(2) . . . . ?
C63 C62 C61 N10 178.44(13) . . . . ?
C63 C62 C61 C60 -1.4(2) . . . . ?
C47 C48 C49 C50 -178.41(15) . . . . ?
C47 C46 C45 C44 -0.6(3) . . . . ?
C59 C58 C57 N11 178.25(14) . . . . ?
C59 C58 C57 C56 -1.0(2) . . . . ?
C37 O6 C36 C35 57.8(2) . . . . ?
C36 O6 C37 C38 -56.8(2) . . . . ?
C42 O7 C39 C40 58.6(2) . . . . ?
C35 O5 C38 C37 -57.5(2) . . . . ?
C40 O8 C41 C42 -56.8(2) . . . . ?
C41 O8 C40 C39 56.2(2) . . . . ?
C39 O7 C42 C41 -58.8(2) . . . . ?
C38 O5 C35 C36 58.2(2) . . . . ?
