#------------------------------------------------------------------------------
#$Date: 2020-01-14 01:21:16 +0200 (Tue, 14 Jan 2020) $
#$Revision: 246778 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/34/4003461.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_4003461
loop_
_publ_author_name
'Wang, Zheng'
'Zhu, Cheng-Yi'
'Wei, Zhang-Wen'
'Fan, Ya-Nan'
'Pan, Mei'
_publ_section_title
;
 Breathing-Ignited Long Persistent Luminescence in a Resilient
 Metal--Organic Framework
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.9b04440
_journal_year                    2020
_chemical_formula_moiety         'C29 H19 Cd N7 O2, 2(H2 O)'
_chemical_formula_sum            'C29 H23 Cd N7 O4'
_chemical_formula_weight         645.94
_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   mixed
_audit_creation_date             2018-05-12
_audit_creation_method
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_cell_angle_alpha                90
_cell_angle_beta                 110.171(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.3259(6)
_cell_length_b                   17.1167(5)
_cell_length_c                   13.7003(6)
_cell_measurement_reflns_used    3635
_cell_measurement_temperature    300.00(10)
_cell_measurement_theta_max      72.8000
_cell_measurement_theta_min      4.1260
_cell_volume                     2713.2(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      300.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6525
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω   -115.00 -19.00   1.00    1.00    --  -41.14 -38.00 -90.00   96
  2  ω     56.00 104.00   1.00    1.00    --   41.14-178.00 -90.00   48
  3  ω     58.00 123.00   1.00    1.00    --   41.14 178.00   0.00   65
  4  ω     34.00 108.00   1.00    1.00    --  106.40-125.00  90.00   74
  5  ω     30.00 126.00   1.00    1.00    --  106.40 -30.00  30.00   96
  6  ω     84.00 178.00   1.00    1.00    --  106.40  30.00-150.00   94
  7  ω    101.00 161.00   1.00    1.00    --  106.40 125.00 120.00   60
  8  ω     48.00  86.00   1.00    1.00    --  106.40 -95.00  90.00   38
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1029663000
_diffrn_orient_matrix_UB_12      0.0507964000
_diffrn_orient_matrix_UB_13      -0.0004386000
_diffrn_orient_matrix_UB_21      -0.0306477000
_diffrn_orient_matrix_UB_22      -0.0157445000
_diffrn_orient_matrix_UB_23      -0.1172131000
_diffrn_orient_matrix_UB_31      -0.0785496000
_diffrn_orient_matrix_UB_32      0.0726474000
_diffrn_orient_matrix_UB_33      -0.0248986000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_unetI/netI     0.0503
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8431
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        65.998
_diffrn_reflns_theta_max         65.998
_diffrn_reflns_theta_min         4.300
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.863
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.18378
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.44a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_description       block
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.362
_refine_diff_density_min         -1.132
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         4687
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0635
_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)+(0.1054P)²+6.3840P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1762
_refine_ls_wR_factor_ref         0.1888
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3868
_reflns_number_total             4687
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cm9b04440_si_002.cif
_cod_data_source_block           LIFM-WZ-1-300k
_cod_database_code               4003461
_shelx_shelxl_version_number     2014/7
_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   0.388
_shelx_estimated_absorpt_t_min   0.356
_reflns_odcompleteness_completeness 98.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O2W) \\sim Ueq, Uanis(O1W) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
3.a Riding coordinates:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB)
3.b Aromatic/amide H refined with riding coordinates:
 C26(H26), C24(H24), C23(H23), C9(H9), C27(H27), C7(H7), C1(H1), C15(H15),
 C4(H4), C29(H29), C12(H12), C18(H18), C14(H14), C3(H3), C2(H2), C21(H21),
 C20(H20), C13(H13), C17(H17)
;
_olex2_date_sample_data_collection 2018-03-04
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.275
_oxdiff_exptl_absorpt_empirical_full_min 0.525
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
Cd1 Cd 1.04491(4) 0.24090(3) 0.60125(3) 0.0488(2) Uani 1 1 d . .
O2 O 1.1458(6) 0.1240(4) 0.5927(5) 0.0807(18) Uani 1 1 d . .
N7 N -0.0685(5) 0.7784(3) 0.0610(4) 0.0474(12) Uani 1 1 d . .
N4 N -0.0679(5) 0.7883(3) 0.2207(4) 0.0547(14) Uani 1 1 d . .
N2 N 0.8753(4) 0.3185(3) 0.5439(4) 0.0441(12) Uani 1 1 d . .
N1 N 1.0842(5) 0.3751(3) 0.6516(4) 0.0531(14) Uani 1 1 d . .
N5 N -0.1561(5) 0.8308(3) 0.1572(4) 0.0551(14) Uani 1 1 d . .
N3 N 0.8736(5) 0.1632(3) 0.5377(4) 0.0536(14) Uani 1 1 d . .
N6 N -0.1562(5) 0.8252(3) 0.0636(4) 0.0546(14) Uani 1 1 d . .
C28 C -0.0162(6) 0.7560(3) 0.1602(5) 0.0445(14) Uani 1 1 d . .
C25 C 0.0854(6) 0.7056(4) 0.1960(4) 0.0474(14) Uani 1 1 d . .
C10 C 0.7735(6) 0.2856(4) 0.4927(5) 0.0483(15) Uani 1 1 d . .
O1 O 1.2560(7) 0.2205(5) 0.6582(6) 0.103(2) Uani 1 1 d . .
C26 C 0.0773(6) 0.6252(4) 0.1785(5) 0.0551(17) Uani 1 1 d . .
H26 H 0.0060 0.6033 0.1409 0.066 Uiso 1 1 calc R .
C8 C 0.6835(7) 0.4119(4) 0.4501(5) 0.0565(17) Uani 1 1 d . .
C22 C 0.2794(6) 0.6076(4) 0.2722(5) 0.0523(16) Uani 1 1 d . .
C24 C 0.1923(6) 0.7349(4) 0.2535(5) 0.0518(16) Uani 1 1 d . .
H24 H 0.1997 0.7880 0.2686 0.062 Uiso 1 1 calc R .
C23 C 0.2886(6) 0.6877(4) 0.2894(5) 0.0581(17) Uani 1 1 d . .
H23 H 0.3603 0.7097 0.3253 0.070 Uiso 1 1 calc R .
C6 C 0.8832(6) 0.3968(4) 0.5520(5) 0.0499(15) Uani 1 1 d . .
C5 C 0.9983(6) 0.4267(4) 0.6156(5) 0.0476(14) Uani 1 1 d . .
C9 C 0.6758(6) 0.3300(4) 0.4433(5) 0.0545(17) Uani 1 1 d . .
H9 H 0.6062 0.3060 0.4061 0.065 Uiso 1 1 calc R .
C19 C 0.3828(6) 0.5561(4) 0.3136(5) 0.0548(16) Uani 1 1 d . .
C11 C 0.7705(7) 0.1976(4) 0.4953(5) 0.0550(17) Uani 1 1 d . .
C16 C 0.5798(6) 0.4617(4) 0.4013(5) 0.0577(17) Uani 1 1 d . .
C27 C 0.1725(6) 0.5775(4) 0.2157(5) 0.0578(17) Uani 1 1 d . .
H27 H 0.1646 0.5241 0.2025 0.069 Uiso 1 1 calc R .
C7 C 0.7894(6) 0.4431(4) 0.5060(5) 0.0537(16) Uani 1 1 d . .
H7 H 0.7973 0.4971 0.5127 0.064 Uiso 1 1 calc R .
C1 C 1.1869(7) 0.3990(5) 0.7147(6) 0.0635(19) Uani 1 1 d . .
H1 H 1.2453 0.3622 0.7404 0.076 Uiso 1 1 calc R .
C15 C 0.8755(8) 0.0842(4) 0.5454(6) 0.069(2) Uani 1 1 d . .
H15 H 0.9463 0.0592 0.5743 0.083 Uiso 1 1 calc R .
C4 C 1.0165(8) 0.5055(4) 0.6432(6) 0.070(2) Uani 1 1 d . .
H4 H 0.9570 0.5417 0.6181 0.084 Uiso 1 1 calc R .
C29 C 1.2300(12) 0.1496(7) 0.6262(9) 0.095(3) Uani 1 1 d . .
H29 H 1.2922 0.1166 0.6332 0.114 Uiso 1 1 calc R .
C12 C 0.6695(8) 0.1555(5) 0.4611(7) 0.073(2) Uani 1 1 d . .
H12 H 0.5990 0.1808 0.4319 0.087 Uiso 1 1 calc R .
C18 C 0.4911(8) 0.5820(5) 0.3328(9) 0.094(3) Uani 1 1 d . .
H18 H 0.5016 0.6329 0.3141 0.113 Uiso 1 1 calc R .
C14 C 0.7769(10) 0.0400(5) 0.5121(7) 0.082(3) Uani 1 1 d . .
H14 H 0.7814 -0.0141 0.5183 0.099 Uiso 1 1 calc R .
C3 C 1.1241(9) 0.5285(5) 0.7081(7) 0.082(3) Uani 1 1 d . .
H3 H 1.1376 0.5807 0.7277 0.098 Uiso 1 1 calc R .
C2 C 1.2106(8) 0.4757(5) 0.7437(6) 0.075(2) Uani 1 1 d . .
H2 H 1.2840 0.4909 0.7865 0.090 Uiso 1 1 calc R .
C21 C 0.4681(8) 0.4308(5) 0.3802(7) 0.079(2) Uani 1 1 d . .
H21 H 0.4596 0.3784 0.3941 0.095 Uiso 1 1 calc R .
C20 C 0.3705(8) 0.4772(5) 0.3389(7) 0.076(2) Uani 1 1 d . .
H20 H 0.2975 0.4566 0.3280 0.091 Uiso 1 1 calc R .
C13 C 0.6740(9) 0.0750(5) 0.4707(7) 0.083(3) Uani 1 1 d . .
H13 H 0.6064 0.0455 0.4486 0.099 Uiso 1 1 calc R .
C17 C 0.5862(8) 0.5369(5) 0.3785(9) 0.098(3) Uani 1 1 d . .
H17 H 0.6588 0.5595 0.3944 0.118 Uiso 1 1 calc R .
O1W O 1.4068(12) 0.2676(7) 0.8442(13) 0.217(7) Uani 1 1 d . U
H1WA H 1.4261 0.2734 0.7908 0.325 Uiso 1 1 d R .
H1WB H 1.3513 0.2352 0.8309 0.325 Uiso 1 1 d R .
O2W O 1.405(3) 0.2639(16) 1.025(3) 0.433(18) Uani 1 1 d . U
H2WA H 1.3560 0.2584 1.0557 0.649 Uiso 1 1 d R .
H2WB H 1.4699 0.2768 1.0692 0.649 Uiso 1 1 d 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'
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'
Cd Cd 0.1185 4.6533 '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
O2 Cd1 N7 87.0(2) . 2_645
O2 Cd1 N4 89.7(2) . 3_666
O2 Cd1 N1 139.6(2) . .
O2 Cd1 N3 85.7(2) . .
O2 Cd1 O1 52.1(3) . .
O2 Cd1 C29 23.5(3) . .
N7 Cd1 O1 83.2(2) 2_645 .
N7 Cd1 C29 84.6(3) 2_645 .
N4 Cd1 N7 166.8(2) 3_666 2_645
N4 Cd1 O1 84.7(2) 3_666 .
N4 Cd1 C29 87.3(3) 3_666 .
N2 Cd1 O2 150.6(2) . .
N2 Cd1 N7 85.33(18) . 2_645
N2 Cd1 N4 103.55(18) . 3_666
N2 Cd1 N1 68.06(18) . .
N2 Cd1 N3 67.90(19) . .
N2 Cd1 O1 153.7(2) . .
N2 Cd1 C29 168.7(3) . .
N1 Cd1 N7 86.24(18) . 2_645
N1 Cd1 N4 88.04(19) . 3_666
N1 Cd1 O1 87.6(2) . .
N1 Cd1 C29 116.2(3) . .
N3 Cd1 N7 100.56(18) . 2_645
N3 Cd1 N4 91.9(2) . 3_666
N3 Cd1 N1 134.62(19) . .
N3 Cd1 O1 137.6(2) . .
N3 Cd1 C29 109.1(3) . .
O1 Cd1 C29 28.6(3) . .
C29 O2 Cd1 94.6(7) . .
N6 N7 Cd1 121.9(4) . 2_655
C28 N7 Cd1 133.2(4) . 2_655
C28 N7 N6 104.6(5) . .
N5 N4 Cd1 123.6(4) . 3_666
C28 N4 Cd1 129.2(4) . 3_666
C28 N4 N5 106.0(5) . .
C10 N2 Cd1 120.0(4) . .
C10 N2 C6 119.5(6) . .
C6 N2 Cd1 120.0(4) . .
C5 N1 Cd1 118.1(4) . .
C1 N1 Cd1 122.4(5) . .
C1 N1 C5 119.5(6) . .
N6 N5 N4 109.1(5) . .
C11 N3 Cd1 120.1(4) . .
C11 N3 C15 117.4(7) . .
C15 N3 Cd1 122.5(5) . .
N5 N6 N7 110.1(5) . .
N7 C28 C25 124.5(6) . .
N4 C28 N7 110.3(6) . .
N4 C28 C25 125.2(6) . .
C26 C25 C28 121.6(6) . .
C24 C25 C28 121.2(6) . .
C24 C25 C26 117.1(6) . .
N2 C10 C9 121.8(6) . .
N2 C10 C11 115.9(5) . .
C9 C10 C11 122.4(6) . .
C29 O1 Cd1 85.1(7) . .
C25 C26 H26 119.3 . .
C27 C26 C25 121.4(7) . .
C27 C26 H26 119.3 . .
C9 C8 C16 120.9(7) . .
C7 C8 C9 117.0(6) . .
C7 C8 C16 122.1(6) . .
C23 C22 C19 120.7(7) . .
C27 C22 C23 118.1(6) . .
C27 C22 C19 121.2(6) . .
C25 C24 H24 119.1 . .
C25 C24 C23 121.9(6) . .
C23 C24 H24 119.1 . .
C22 C23 H23 119.8 . .
C24 C23 C22 120.5(7) . .
C24 C23 H23 119.8 . .
N2 C6 C5 114.9(6) . .
N2 C6 C7 121.0(7) . .
C7 C6 C5 124.0(6) . .
N1 C5 C6 117.8(6) . .
N1 C5 C4 120.3(7) . .
C4 C5 C6 121.7(6) . .
C10 C9 C8 119.1(7) . .
C10 C9 H9 120.4 . .
C8 C9 H9 120.4 . .
C18 C19 C22 122.7(7) . .
C18 C19 C20 116.7(7) . .
C20 C19 C22 120.5(7) . .
N3 C11 C10 115.0(6) . .
N3 C11 C12 122.1(7) . .
C12 C11 C10 122.9(6) . .
C21 C16 C8 120.3(7) . .
C17 C16 C8 123.1(8) . .
C17 C16 C21 116.5(7) . .
C26 C27 C22 121.0(6) . .
C26 C27 H27 119.5 . .
C22 C27 H27 119.5 . .
C8 C7 H7 119.2 . .
C6 C7 C8 121.5(6) . .
C6 C7 H7 119.2 . .
N1 C1 H1 118.6 . .
N1 C1 C2 122.9(8) . .
C2 C1 H1 118.6 . .
N3 C15 H15 118.8 . .
N3 C15 C14 122.4(8) . .
C14 C15 H15 118.8 . .
C5 C4 H4 120.7 . .
C3 C4 C5 118.7(7) . .
C3 C4 H4 120.7 . .
Cd1 C29 H29 177.8 . .
O2 C29 Cd1 62.0(6) . .
O2 C29 O1 128.2(11) . .
O2 C29 H29 115.9 . .
O1 C29 Cd1 66.3(6) . .
O1 C29 H29 115.9 . .
C11 C12 H12 120.4 . .
C11 C12 C13 119.3(9) . .
C13 C12 H12 120.4 . .
C19 C18 H18 118.6 . .
C19 C18 C17 122.8(8) . .
C17 C18 H18 118.6 . .
C15 C14 H14 120.1 . .
C13 C14 C15 119.7(8) . .
C13 C14 H14 120.1 . .
C4 C3 H3 119.8 . .
C2 C3 C4 120.3(8) . .
C2 C3 H3 119.8 . .
C1 C2 H2 120.9 . .
C3 C2 C1 118.2(8) . .
C3 C2 H2 120.9 . .
C16 C21 H21 119.4 . .
C20 C21 C16 121.2(8) . .
C20 C21 H21 119.4 . .
C19 C20 H20 120.2 . .
C21 C20 C19 119.6(8) . .
C21 C20 H20 120.2 . .
C12 C13 H13 120.5 . .
C14 C13 C12 119.1(9) . .
C14 C13 H13 120.5 . .
C16 C17 C18 123.0(9) . .
C16 C17 H17 118.5 . .
C18 C17 H17 118.5 . .
H1WA O1W H1WB 109.5 . .
H2WA O2W H2WB 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O2 2.380(5) .
Cd1 N7 2.426(5) 2_645
Cd1 N4 2.409(5) 3_666
Cd1 N2 2.371(5) .
Cd1 N1 2.399(5) .
Cd1 N3 2.391(6) .
Cd1 O1 2.470(8) .
Cd1 C29 2.688(11) .
O2 C29 1.074(13) .
N7 Cd1 2.426(5) 2_655
N7 N6 1.356(8) .
N7 C28 1.343(8) .
N4 Cd1 2.409(5) 3_666
N4 N5 1.347(7) .
N4 C28 1.328(8) .
N2 C10 1.333(9) .
N2 C6 1.346(8) .
N1 C5 1.337(8) .
N1 C1 1.327(9) .
N5 N6 1.286(8) .
N3 C11 1.337(9) .
N3 C15 1.356(9) .
C28 C25 1.460(9) .
C25 C26 1.394(9) .
C25 C24 1.375(10) .
C10 C9 1.387(9) .
C10 C11 1.508(10) .
O1 C29 1.292(14) .
C26 H26 0.9300 .
C26 C27 1.375(9) .
C8 C9 1.406(10) .
C8 C16 1.489(9) .
C8 C7 1.374(10) .
C22 C23 1.389(10) .
C22 C19 1.491(9) .
C22 C27 1.378(10) .
C24 H24 0.9300 .
C24 C23 1.379(10) .
C23 H23 0.9300 .
C6 C5 1.476(9) .
C6 C7 1.364(9) .
C5 C4 1.398(9) .
C9 H9 0.9300 .
C19 C18 1.343(12) .
C19 C20 1.416(11) .
C11 C12 1.373(11) .
C16 C21 1.408(11) .
C16 C17 1.333(11) .
C27 H27 0.9300 .
C7 H7 0.9300 .
C1 H1 0.9300 .
C1 C2 1.374(11) .
C15 H15 0.9300 .
C15 C14 1.369(12) .
C4 H4 0.9300 .
C4 C3 1.376(11) .
C29 H29 0.9300 .
C12 H12 0.9300 .
C12 C13 1.384(12) .
C18 H18 0.9300 .
C18 C17 1.363(11) .
C14 H14 0.9300 .
C14 C13 1.339(13) .
C3 H3 0.9300 .
C3 C2 1.354(12) .
C2 H2 0.9300 .
C21 H21 0.9300 .
C21 C20 1.389(11) .
C20 H20 0.9300 .
C13 H13 0.9300 .
C17 H17 0.9300 .
O1W H1WA 0.8500 .
O1W H1WB 0.8494 .
O2W H2WA 0.8500 .
O2W H2WB 0.8499 .
