#------------------------------------------------------------------------------
#$Date: 2020-07-06 06:03:33 +0300 (Mon, 06 Jul 2020) $
#$Revision: 253890 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/43/7704314.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_7704314
loop_
_publ_author_name
'Lai, Ya-Liang'
'Wang, Xue-Zhi'
'Dai, Rui-Rong'
'Huang, Yong-Liang'
'Zhou, Xian-Chao'
'Zhou, Xiao-Ping'
'Li, Dan'
_publ_section_title
;
 Self-assembly of mixed-valence and heterometallic metallocycles:
 efficient catalysts for the oxidation of alcohols to aldehydes in ambient
 air.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7304
_journal_page_last               7308
_journal_paper_doi               10.1039/d0dt01340d
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C36 H42 Ag3 Cu3 N20 O6, N O3'
_chemical_formula_sum            'C36 H42 Ag3 Cu3 N21 O9'
_chemical_formula_weight         1427.13
_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   geom
_audit_creation_date             2020-02-04
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-02-05 deposited with the CCDC.	2020-05-04 downloaded from the CCDC.
;
_cell_angle_alpha                109.865(4)
_cell_angle_beta                 96.933(4)
_cell_angle_gamma                102.870(5)
_cell_formula_units_Z            2
_cell_length_a                   9.4794(6)
_cell_length_b                   15.6237(8)
_cell_length_c                   17.3463(6)
_cell_measurement_reflns_used    11000
_cell_measurement_temperature    100.01(13)
_cell_measurement_theta_max      75.8960
_cell_measurement_theta_min      3.2890
_cell_volume                     2300.8(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(13)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      0.00  25.00   0.50    0.50    --    0.00  14.00  44.00   50
  2  ω    -65.00  -8.00   0.50    0.50    --    0.00 -14.00-127.00  114
  3  ω     15.00 143.00   0.50    1.70    --  102.90 -14.00-127.00  256
  4  ω    127.00 157.00   0.50    1.70    --  102.90  14.00  44.00   60
  5  ω    -31.00  48.00   0.50    0.50    --    0.00  77.00  90.00  158
  6  ω    -25.00  82.00   0.50    0.50    --    0.00  57.00  30.00  214
  7  ω    -34.00  12.00   0.50    0.50    --    0.00  82.00   0.00   92
  8  ω    -37.00   6.00   0.50    0.50    --    0.00 -82.00  60.00   86
  9  ω     73.00 100.00   0.50    1.70    --  102.90 -82.00 -90.00   54
 10  ω     70.00 191.00   0.50    1.70    --  102.90  19.00-120.00  242
 11  ω    101.00 127.00   0.50    1.70    --  102.90 -82.00 150.00   52
 12  ω     81.00 108.00   0.50    1.70    --  102.90 -82.00  60.00   54
 13  ω    163.00 191.00   0.50    1.70    --  102.90  82.00-180.00   56
 14  ω     29.00 133.00   0.50    1.70    --  102.90 -82.00  30.00  208
 15  ω     91.00 121.00   0.50    1.70    --  102.90  19.00-150.00   60
 16  ω     24.00 137.00   0.50    1.70    --  102.90 -82.00 120.00  226
 17  ω    138.00 192.00   0.50    1.70    --  102.90  19.00 -60.00  108
 18  ω     93.00 120.00   0.50    1.70    --  102.90 -82.00-180.00   54
 19  ω     63.00  88.00   0.50    1.70    --  102.90 -82.00-180.00   50
 20  ω     70.00 112.00   0.50    1.70    --  102.90  19.00 -60.00   84
 21  ω    113.00 138.00   0.50    1.70    --  102.90  82.00-180.00   50
 22  ω     44.00 121.00   0.50    1.70    --  102.90 -82.00 -60.00  154
 23  ω     25.00 128.00   0.50    1.70    --  102.90 -57.00 -90.00  206
 24  ω     25.00 132.00   0.50    1.70    --  102.90 -82.00  90.00  214
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0623823000
_diffrn_orient_matrix_UB_12      0.1059089000
_diffrn_orient_matrix_UB_13      0.0163079000
_diffrn_orient_matrix_UB_21      0.1507226000
_diffrn_orient_matrix_UB_22      -0.0160878000
_diffrn_orient_matrix_UB_23      -0.0146495000
_diffrn_orient_matrix_UB_31      -0.0501812000
_diffrn_orient_matrix_UB_32      -0.0216733000
_diffrn_orient_matrix_UB_33      -0.0941568000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0582
_diffrn_reflns_av_unetI/netI     0.0527
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22359
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.073
_diffrn_reflns_theta_min         3.135
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_exptl_absorpt_coefficient_mu    12.226
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.21488
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.060
_exptl_crystal_description       needle
_exptl_crystal_F_000             1410
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.990
_refine_diff_density_min         -1.910
_refine_diff_density_rms         0.241
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     678
_refine_ls_number_reflns         9200
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0767
_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)+(0.1582P)²+8.6304P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2203
_refine_ls_wR_factor_ref         0.2332
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8051
_reflns_number_total             9200
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt01340d2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7704312--7704315.cif.'
_cod_database_code               7704314
_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   0.792
_shelx_estimated_absorpt_t_min   0.792
_reflns_odcompleteness_completeness 99.30
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H00U(0.036) H00W(0.033) H00Y(0.039) H011(0.039) H012(0.038)
 H013(0.041) H01A(0.05) H01B(0.05) H016(0.037) H017(0.042) H019(0.039)
 H01C(0.043) H01D(0.049) H01E(0.049) H01F(0.04) H01G(0.047) H01H(0.045)
 H01I(0.045) H01J(0.045) H01K(0.045) H01L(0.046) H01M(0.044) H01N(0.044)
 H01O(0.045) H01P(0.045) H01Q(0.042) H01R(0.04) H01S(0.04) H01T(0.046)
 H01U(0.046) H01V(0.054) H01W(0.051) H01X(0.054) H01Y(0.055) H01Z(0.044)
 H(0.044) H01(0.037) HA(0.037) H0AA(0.044) HB(0.044) H02A(0.043) H02B(0.043)
 H1A(0.033) H1B(0.033) H2A(0.029) H2B(0.029) H4A(0.051) H4B(0.051) H5A(0.041)
 H5B(0.041)
 Fixed X: H00U(0.884369) H00W(0.724622) H00Y(0.926735) H011(1.251757)
 H012(0.82833) H013(0.43857) H01A(1.234593) H01B(1.183516) H016(1.018545)
 H017(1.329513) H019(0.691244) H01C(0.319691) H01D(0.961915) H01E(0.985789)
 H01F(0.831103) H01G(0.439689) H01H(0.559422) H01I(0.572637) H01J(0.937926)
 H01K(0.813652) H01L(0.578159) H01M(1.360465) H01N(1.277506) H01O(0.806227)
 H01P(0.818198) H01Q(0.487625) H01R(0.807227) H01S(0.656111) H01T(1.087593)
 H01U(0.920578) H01V(0.221839) H01W(0.354035) H01X(0.442797) H01Y(0.173034)
 H01Z(0.018355) H(0.12438) H01(0.221334) HA(0.329595) H0AA(0.057811)
 HB(0.072767) H02A(0.33277) H02B(0.261434) H1A(0.037419) H1B(-0.017905)
 H2A(0.373906) H2B(0.401939) H4A(0.17057) H4B(0.03882) H5A(0.156456)
 H5B(0.193309)
 Fixed Y: H00U(0.290909) H00W(0.589853) H00Y(0.792818) H011(0.379089)
 H012(0.216182) H013(0.932648) H01A(-0.104784) H01B(-0.035644) H016(0.633856)
 H017(0.196952) H019(-0.03237) H01C(0.794245) H01D(-0.062572) H01E(-0.162727)
 H01F(-0.131088) H01G(0.312536) H01H(0.977711) H01I(1.029846) H01J(1.010152)
 H01K(1.045972) H01L(0.183248) H01M(0.055588) H01N(0.003806) H01O(1.085467)
 H01P(0.986663) H01Q(0.598978) H01R(0.892071) H01S(0.893194) H01T(-0.130843)
 H01U(-0.184283) H01V(0.66173) H01W(0.435872) H01X(0.26941) H01Y(0.624572)
 H01Z(0.477666) H(0.496879) H01(0.606813) HA(0.544899) H0AA(0.34033)
 HB(0.344928) H02A(0.409336) H02B(0.299176) H1A(0.373878) H1B(0.425797)
 H2A(0.490396) H2B(0.413742) H4A(0.571226) H4B(0.537422) H5A(0.340614)
 H5B(0.444597)
 Fixed Z: H00U(0.422277) H00W(0.581857) H00Y(0.891957) H011(0.593931)
 H012(0.263945) H013(0.664982) H01A(0.427242) H01B(0.49997) H016(0.780017)
 H017(0.52754) H019(0.076987) H01C(0.490415) H01D(0.417528) H01E(0.40103)
 H01F(0.171891) H01G(0.090916) H01H(0.852069) H01I(0.789069) H01J(0.923027)
 H01K(0.964963) H01L(-0.109559) H01M(0.458223) H01N(0.363961) H01O(0.849769)
 H01P(0.792341) H01Q(0.524732) H01R(0.960809) H01S(0.913884) H01T(0.279931)
 H01U(0.26855) H01V(0.192277) H01W(0.170024) H01X(-0.21384) H01Y(0.009938)
 H01Z(-0.197064) H(-0.2555) H01(-0.119817) HA(-0.146712) H0AA(-0.295558) HB(-
 0.203349) H02A(-0.250911) H02B(-0.28479) H1A(-0.180431) H1B(-0.235953) H2A(-
 0.167898) H2B(-0.246161) H4A(-0.139939) H4B(-0.100586) H5A(-0.288921) H5B(-
 0.285036)
;
_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 4.269
_oxdiff_exptl_absorpt_empirical_full_min 0.303
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
Ag01 Ag 0.98297(6) 0.48262(4) 0.58814(3) 0.03147(18) Uani 1 1 d . . . . .
Ag02 Ag 0.64092(7) 0.17409(4) 0.08238(4) 0.03690(19) Uani 1 1 d . . . . .
Ag03 Ag 0.33411(8) 0.60383(4) 0.34489(4) 0.0412(2) Uani 1 1 d . . . . .
Cu04 Cu 1.00337(12) 0.09116(7) 0.35322(7) 0.0286(3) Uani 1 1 d . . . . .
Cu05 Cu 0.63278(12) 0.77456(8) 0.72281(7) 0.0304(3) Uani 1 1 d . . . . .
Cu06 Cu 0.29484(13) 0.40973(8) -0.04014(7) 0.0325(3) Uani 1 1 d . . . . .
O007 O 0.4532(7) 0.6963(4) 0.7725(3) 0.0386(13) Uani 1 1 d . . . . .
O008 O 0.0940(8) 0.1947(4) -0.0399(4) 0.0444(14) Uani 1 1 d . . . . .
N009 N 1.0298(7) 0.2192(4) 0.4345(4) 0.0281(12) Uani 1 1 d . . . . .
N00A N 0.8650(7) 0.0934(4) 0.2598(4) 0.0280(12) Uani 1 1 d . . . . .
N00B N 0.5617(7) 0.8917(5) 0.7360(4) 0.0338(14) Uani 1 1 d . . . . .
N00C N 1.0547(7) 0.3670(4) 0.5200(4) 0.0299(12) Uani 1 1 d . . . . .
O00D O 0.2395(7) 0.6264(5) 0.6840(4) 0.0500(15) Uani 1 1 d . . . . .
N00E N 0.8916(7) 0.5859(4) 0.6622(4) 0.0292(12) Uani 1 1 d . . . . .
N00F N 0.9515(8) -0.0474(5) 0.2804(4) 0.0337(14) Uani 1 1 d . . . . .
O00G O -0.0776(8) 0.2542(5) 0.0067(5) 0.0531(17) Uani 1 1 d . . . . .
N00H N 0.3655(8) 0.6235(5) 0.7149(4) 0.0370(15) Uani 1 1 d . . . . .
N00I N 0.7568(7) 0.6864(4) 0.6959(4) 0.0290(12) Uani 1 1 d . . . . .
N00J N 0.7695(7) 0.8246(5) 0.8366(4) 0.0324(13) Uani 1 1 d . . . . .
N00K N 0.5048(7) 0.7269(5) 0.6089(4) 0.0339(14) Uani 1 1 d . . . . .
O00L O 0.0505(7) 0.3103(5) -0.0707(4) 0.0506(17) Uani 1 1 d . . . . .
N00M N 0.7359(7) 0.1085(5) 0.1527(4) 0.0316(13) Uani 1 1 d . . . . .
N00N N 1.1858(7) 0.1001(5) 0.4307(4) 0.0325(13) Uani 1 1 d . . . . .
O00O O 0.4034(8) 0.5501(4) 0.6877(5) 0.0544(17) Uani 1 1 d . . . . .
N00P N 0.3834(8) 0.6737(5) 0.4760(4) 0.0364(14) Uani 1 1 d . . . . .
N00Q N 0.4083(7) 0.3249(5) -0.0205(4) 0.0331(13) Uani 1 1 d . . . . .
N00R N 0.2879(9) 0.4770(5) 0.0787(4) 0.0388(15) Uani 1 1 d . . . . .
N00S N 0.0214(8) 0.2530(5) -0.0345(5) 0.0402(16) Uani 1 1 d . . . . .
N00T N 0.2256(10) 0.5167(5) -0.0572(5) 0.0463(19) Uani 1 1 d . . . . .
C00U C 0.9727(9) 0.2920(5) 0.4530(5) 0.0303(14) Uani 1 1 d . . . . .
H00U H 0.884369 0.290909 0.422277 0.036 Uiso 1 1 calc R . . . .
N00V N 0.2982(10) 0.5567(6) 0.2141(5) 0.0480(19) Uani 1 1 d . . . . .
C00W C 0.7801(8) 0.6162(5) 0.6366(4) 0.0276(14) Uani 1 1 d . . . . .
H00W H 0.724622 0.589853 0.581857 0.033 Uiso 1 1 calc R . . . .
N00X N 0.5338(9) 0.2316(5) 0.0086(4) 0.0398(15) Uani 1 1 d . . . . .
C00Y C 0.8618(9) 0.7781(5) 0.8416(5) 0.0325(15) Uani 1 1 d . . . . .
H00Y H 0.926735 0.792818 0.891957 0.039 Uiso 1 1 calc R . . . .
C010 C 1.1593(9) 0.2488(5) 0.4944(5) 0.0322(15) Uani 1 1 d . . . . .
C011 C 1.1747(9) 0.3415(6) 0.5479(5) 0.0328(15) Uani 1 1 d . . . . .
H011 H 1.251757 0.379089 0.593931 0.039 Uiso 1 1 calc R . . . .
C012 C 0.8130(9) 0.1523(6) 0.2321(5) 0.0316(15) Uani 1 1 d . . . . .
H012 H 0.828330 0.216182 0.263945 0.038 Uiso 1 1 calc R . . . .
C013 C 0.4764(8) 0.8835(6) 0.6680(5) 0.0338(16) Uani 1 1 d . . . . .
H013 H 0.438570 0.932648 0.664982 0.041 Uiso 1 1 calc R . . . .
C014 C 0.8623(8) 0.7026(5) 0.7672(4) 0.0301(15) Uani 1 1 d . . . . .
C015 C 1.1812(11) -0.0572(6) 0.4403(6) 0.0421(19) Uani 1 1 d . . . . .
H01A H 1.234593 -0.104784 0.427242 0.050 Uiso 1 1 calc R . . . .
H01B H 1.183516 -0.035644 0.499970 0.050 Uiso 1 1 calc R . . . .
C016 C 0.9421(9) 0.6393(5) 0.7446(5) 0.0304(15) Uani 1 1 d . . . . .
H016 H 1.018545 0.633856 0.780017 0.037 Uiso 1 1 calc R . . . .
C017 C 1.2409(9) 0.1821(6) 0.4898(5) 0.0349(16) Uani 1 1 d . . . . .
H017 H 1.329513 0.196952 0.527540 0.042 Uiso 1 1 calc R . . . .
N018 N 0.3379(8) 0.3573(7) -0.1573(5) 0.0458(18) Uani 1 1 d . . . . .
C019 C 0.7373(9) 0.0158(5) 0.1289(5) 0.0327(15) Uani 1 1 d . . . . .
H019 H 0.691244 -0.032370 0.076987 0.039 Uiso 1 1 calc R . . . .
C01A C 0.3697(9) 0.7620(6) 0.5151(5) 0.0361(16) Uani 1 1 d . . . . .
H01C H 0.319691 0.794245 0.490415 0.043 Uiso 1 1 calc R . . . .
C01B C 0.4430(9) 0.7955(6) 0.5976(5) 0.0328(15) Uani 1 1 d . . . . .
C01C C 0.8181(9) 0.0065(6) 0.1945(5) 0.0313(15) Uani 1 1 d . . . . .
C01D C 0.4577(9) 0.2800(5) -0.0904(5) 0.0323(15) Uani 1 1 d . . . . .
C01E C 1.0212(10) -0.1037(6) 0.3931(5) 0.0411(19) Uani 1 1 d . . . . .
H01D H 0.961915 -0.062572 0.417528 0.049 Uiso 1 1 calc R . . . .
H01E H 0.985789 -0.162727 0.401030 0.049 Uiso 1 1 calc R . . . .
C01F C 0.8642(9) -0.0690(5) 0.2109(5) 0.0333(16) Uani 1 1 d . . . . .
H01F H 0.831103 -0.131088 0.171891 0.040 Uiso 1 1 calc R . . . .
C01G C 0.4571(10) 0.2934(6) 0.0369(5) 0.0393(18) Uani 1 1 d . . . . .
H01G H 0.439689 0.312536 0.090916 0.047 Uiso 1 1 calc R . . . .
C01H C 0.6060(9) 0.9837(6) 0.8066(5) 0.0374(17) Uani 1 1 d . . . . .
H01H H 0.559422 0.977711 0.852069 0.045 Uiso 1 1 calc R . . . .
H01I H 0.572637 1.029846 0.789069 0.045 Uiso 1 1 calc R . . . .
C01I C 0.8317(9) 1.0000(6) 0.9160(5) 0.0378(17) Uani 1 1 d . . . . .
H01J H 0.937926 1.010152 0.923027 0.045 Uiso 1 1 calc R . . . .
H01K H 0.813652 1.045972 0.964963 0.045 Uiso 1 1 calc R . . . .
C01J C 0.5340(10) 0.2221(6) -0.0729(5) 0.0384(18) Uani 1 1 d . . . . .
H01L H 0.578159 0.183248 -0.109559 0.046 Uiso 1 1 calc R . . . .
C01K C 1.2633(9) 0.0271(6) 0.4211(5) 0.0363(17) Uani 1 1 d . . . . .
H01M H 1.360465 0.055588 0.458223 0.044 Uiso 1 1 calc R . . . .
H01N H 1.277506 0.003806 0.363961 0.044 Uiso 1 1 calc R . . . .
C01L C 0.7736(9) 1.0179(6) 0.8374(5) 0.0373(17) Uani 1 1 d . . . . .
H01O H 0.806227 1.085467 0.849769 0.045 Uiso 1 1 calc R . . . .
H01P H 0.818198 0.986663 0.792341 0.045 Uiso 1 1 calc R . . . .
C01M C 0.4635(9) 0.6558(6) 0.5349(5) 0.0354(16) Uani 1 1 d . . . . .
H01Q H 0.487625 0.598978 0.524732 0.042 Uiso 1 1 calc R . . . .
C01N C 0.2379(10) 0.5567(6) 0.0863(6) 0.0405(18) Uani 1 1 d . . . . .
C01O C 0.7596(9) 0.8998(5) 0.9118(5) 0.0335(16) Uani 1 1 d . . . . .
H01R H 0.807227 0.892071 0.960809 0.040 Uiso 1 1 calc R . . . .
H01S H 0.656111 0.893194 0.913884 0.040 Uiso 1 1 calc R . . . .
C01P C 0.9968(10) -0.1247(6) 0.2988(5) 0.0381(17) Uani 1 1 d . . . . .
H01T H 1.087593 -0.130843 0.279931 0.046 Uiso 1 1 calc R . . . .
H01U H 0.920578 -0.184283 0.268550 0.046 Uiso 1 1 calc R . . . .
C01Q C 0.2466(12) 0.6053(6) 0.1696(6) 0.045(2) Uani 1 1 d . . . . .
H01V H 0.221839 0.661730 0.192277 0.054 Uiso 1 1 calc R . . . .
O01S O 0.5295(19) 0.7952(8) 0.3483(10) 0.0537(11) Uani 0.463(8) 1 d D U P A 1
O01W O 0.5143(17) 0.9333(9) 0.4048(7) 0.0537(11) Uani 0.463(8) 1 d D . P A 1
C01T C 0.3196(11) 0.4814(6) 0.1565(5) 0.0424(19) Uani 1 1 d . . . . .
H01W H 0.354035 0.435872 0.170024 0.051 Uiso 1 1 calc R . . . .
C01U C 0.4154(10) 0.2985(7) -0.1638(6) 0.045(2) Uani 1 1 d . . . . .
H01X H 0.442797 0.269410 -0.213840 0.054 Uiso 1 1 calc R . . . .
C01V C 0.2067(11) 0.5730(6) 0.0097(6) 0.045(2) Uani 1 1 d . . . . .
H01Y H 0.173034 0.624572 0.009938 0.055 Uiso 1 1 calc R . . . .
O2 O 0.5890(15) 0.8920(12) 0.2962(10) 0.0537(11) Uani 0.463(8) 1 d D U P A 1
C01X C 0.1146(14) 0.4752(9) -0.2097(7) 0.037(3) Uani 0.730(16) 1 d . . P B 1
H01Z H 0.018355 0.477666 -0.197064 0.044 Uiso 0.730(16) 1 calc R . P B 1
H H 0.124380 0.496879 -0.255500 0.044 Uiso 0.730(16) 1 calc R . P B 1
C01Y C 0.2328(12) 0.5435(7) -0.1334(6) 0.031(3) Uani 0.730(16) 1 d . . P B 1
H01 H 0.221334 0.606813 -0.119817 0.037 Uiso 0.730(16) 1 calc R . P B 1
HA H 0.329595 0.544899 -0.146712 0.037 Uiso 0.730(16) 1 calc R . P B 1
C01Z C 0.1181(16) 0.3737(9) -0.2392(7) 0.037(3) Uani 0.730(16) 1 d . . P B 1
H0AA H 0.057811 0.340330 -0.295558 0.044 Uiso 0.730(16) 1 calc R . P B 1
HB H 0.072767 0.344928 -0.203349 0.044 Uiso 0.730(16) 1 calc R . P B 1
C020 C 0.2692(13) 0.3588(8) -0.2399(7) 0.036(3) Uani 0.730(16) 1 d . . P B 1
H02A H 0.332770 0.409336 -0.250911 0.043 Uiso 0.730(16) 1 calc R . P B 1
H02B H 0.261434 0.299176 -0.284790 0.043 Uiso 0.730(16) 1 calc R . P B 1
O1 O 0.6176(10) 0.9203(9) 0.3415(10) 0.0537(11) Uani 0.537(8) 1 d D . P A 2
O3 O 0.4640(16) 0.8026(8) 0.3664(8) 0.0537(11) Uani 0.537(8) 1 d D . P A 2
O00Z O 0.3793(11) 0.8527(9) 0.2838(7) 0.0537(11) Uani 0.537(8) 1 d D . P A 2
N1 N 0.4955(8) 0.8645(5) 0.3352(5) 0.0537(11) Uani 1 1 d D . . . .
C1 C 0.068(3) 0.425(2) -0.1997(16) 0.027(7) Uani 0.270(16) 1 d . . P B 2
H1A H 0.037419 0.373878 -0.180431 0.033 Uiso 0.270(16) 1 calc R . P B 2
H1B H -0.017905 0.425797 -0.235953 0.033 Uiso 0.270(16) 1 calc R . P B 2
C2 C 0.337(3) 0.4248(18) -0.2067(15) 0.024(6) Uani 0.270(16) 1 d . . P B 2
H2A H 0.373906 0.490396 -0.167898 0.029 Uiso 0.270(16) 1 calc R . P B 2
H2B H 0.401939 0.413742 -0.246161 0.029 Uiso 0.270(16) 1 calc R . P B 2
C4 C 0.123(3) 0.521(3) -0.122(2) 0.042(8) Uani 0.270(16) 1 d . . P B 2
H4A H 0.170570 0.571226 -0.139939 0.051 Uiso 0.270(16) 1 calc R . P B 2
H4B H 0.038820 0.537422 -0.100586 0.051 Uiso 0.270(16) 1 calc R . P B 2
C5 C 0.189(4) 0.407(3) -0.2508(19) 0.034(7) Uani 0.270(16) 1 d . . P B 2
H5A H 0.156456 0.340614 -0.288921 0.041 Uiso 0.270(16) 1 calc R . P B 2
H5B H 0.193309 0.444597 -0.285036 0.041 Uiso 0.270(16) 1 calc R . P B 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'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 '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
N00C Ag01 Ag01 77.30(17) . 2_766 ?
N00C Ag01 N00E 172.1(2) . . ?
N00E Ag01 Ag01 108.87(17) . 2_766 ?
N00M Ag02 N00X 176.1(3) . . ?
N00V Ag03 N00P 170.5(3) . . ?
N009 Cu04 N00A 99.0(3) . . ?
N009 Cu04 N00F 170.3(3) . . ?
N009 Cu04 N00N 82.5(3) . . ?
N00A Cu04 N00F 82.6(3) . . ?
N00A Cu04 N00N 163.9(3) . . ?
N00N Cu04 N00F 98.7(3) . . ?
N00B Cu05 O007 98.7(2) . . ?
N00I Cu05 O007 101.8(2) . . ?
N00I Cu05 N00B 159.5(3) . . ?
N00I Cu05 N00J 82.0(3) . . ?
N00I Cu05 N00K 97.1(3) . . ?
N00J Cu05 O007 89.4(2) . . ?
N00J Cu05 N00B 97.9(3) . . ?
N00K Cu05 O007 92.8(2) . . ?
N00K Cu05 N00B 82.3(3) . . ?
N00K Cu05 N00J 177.8(3) . . ?
N00Q Cu06 O00L 100.1(3) . . ?
N00Q Cu06 N00R 97.2(3) . . ?
N00Q Cu06 N00T 166.7(3) . . ?
N00Q Cu06 N018 81.8(3) . . ?
N00R Cu06 O00L 92.5(3) . . ?
N00R Cu06 N00T 83.4(3) . . ?
N00R Cu06 N018 169.9(3) . . ?
N00T Cu06 O00L 93.2(3) . . ?
N00T Cu06 N018 95.3(3) . . ?
N018 Cu06 O00L 97.6(3) . . ?
N00H O007 Cu05 112.0(4) . . ?
C00U N009 Cu04 143.6(5) . . ?
C00U N009 C010 105.6(6) . . ?
C010 N009 Cu04 110.7(5) . . ?
C012 N00A Cu04 142.2(5) . . ?
C012 N00A C01C 106.0(6) . . ?
C01C N00A Cu04 111.2(5) . . ?
C013 N00B Cu05 112.7(6) . . ?
C013 N00B C01H 117.8(7) . . ?
C01H N00B Cu05 129.1(5) . . ?
C00U N00C Ag01 125.5(5) . . ?
C00U N00C C011 106.3(6) . . ?
C011 N00C Ag01 126.1(5) . . ?
C00W N00E Ag01 127.7(5) . . ?
C00W N00E C016 106.0(6) . . ?
C016 N00E Ag01 126.2(5) . . ?
C01F N00F Cu04 112.9(5) . . ?
C01F N00F C01P 118.1(7) . . ?
C01P N00F Cu04 128.9(5) . . ?
O007 N00H O00D 119.8(7) . . ?
O00O N00H O007 120.1(7) . . ?
O00O N00H O00D 120.1(7) . . ?
C00W N00I Cu05 144.7(5) . . ?
C00W N00I C014 104.4(6) . . ?
C014 N00I Cu05 110.9(5) . . ?
C00Y N00J Cu05 113.9(5) . . ?
C00Y N00J C01O 119.6(7) . . ?
C01O N00J Cu05 126.2(5) . . ?
C01B N00K Cu05 111.2(5) . . ?
C01M N00K Cu05 143.8(6) . . ?
C01M N00K C01B 104.7(7) . . ?
N00S O00L Cu06 119.5(5) . . ?
C012 N00M Ag02 125.1(5) . . ?
C012 N00M C019 106.2(6) . . ?
C019 N00M Ag02 128.7(5) . . ?
C017 N00N Cu04 113.3(5) . . ?
C017 N00N C01K 119.9(7) . . ?
C01K N00N Cu04 126.6(5) . . ?
C01A N00P Ag03 123.0(5) . . ?
C01M N00P Ag03 129.4(6) . . ?
C01M N00P C01A 105.8(7) . . ?
C01D N00Q Cu06 111.7(5) . . ?
C01G N00Q Cu06 143.2(6) . . ?
C01G N00Q C01D 105.1(7) . . ?
C01N N00R Cu06 109.8(5) . . ?
C01T N00R Cu06 145.7(6) . . ?
C01T N00R C01N 104.3(7) . . ?
O008 N00S O00L 118.9(8) . . ?
O00G N00S O008 119.8(7) . . ?
O00G N00S O00L 121.3(8) . . ?
C01V N00T Cu06 112.0(6) . . ?
C01V N00T C01Y 121.0(7) . . ?
C01V N00T C4 104.8(15) . . ?
C01Y N00T Cu06 125.2(6) . . ?
C4 N00T Cu06 133.5(15) . . ?
N009 C00U N00C 113.2(7) . . ?
N009 C00U H00U 123.4 . . ?
N00C C00U H00U 123.4 . . ?
C01Q N00V Ag03 123.0(6) . . ?
C01T N00V Ag03 131.9(6) . . ?
C01T N00V C01Q 105.1(7) . . ?
N00E C00W H00W 123.3 . . ?
N00I C00W N00E 113.5(6) . . ?
N00I C00W H00W 123.3 . . ?
C01G N00X Ag02 124.1(5) . . ?
C01G N00X C01J 105.8(7) . . ?
C01J N00X Ag02 130.0(6) . . ?
N00J C00Y H00Y 121.3 . . ?
N00J C00Y C014 117.4(7) . . ?
C014 C00Y H00Y 121.3 . . ?
N009 C010 C011 107.8(7) . . ?
N009 C010 C017 116.9(7) . . ?
C011 C010 C017 135.3(7) . . ?
N00C C011 C010 107.1(7) . . ?
N00C C011 H011 126.4 . . ?
C010 C011 H011 126.4 . . ?
N00A C012 N00M 111.9(7) . . ?
N00A C012 H012 124.1 . . ?
N00M C012 H012 124.1 . . ?
N00B C013 H013 121.5 . . ?
N00B C013 C01B 117.1(7) . . ?
C01B C013 H013 121.5 . . ?
N00I C014 C00Y 115.7(7) . . ?
C016 C014 N00I 107.8(6) . . ?
C016 C014 C00Y 136.5(7) . . ?
H01A C015 H01B 107.5 . . ?
C01E C015 H01A 108.4 . . ?
C01E C015 H01B 108.5 . . ?
C01E C015 C01K 115.3(7) . . ?
C01K C015 H01A 108.4 . . ?
C01K C015 H01B 108.4 . . ?
N00E C016 C014 108.3(7) . . ?
N00E C016 H016 125.8 . . ?
C014 C016 H016 125.8 . . ?
N00N C017 C010 116.3(7) . . ?
N00N C017 H017 121.9 . . ?
C010 C017 H017 121.9 . . ?
C01U N018 Cu06 112.9(6) . . ?
C01U N018 C020 114.4(8) . . ?
C01U N018 C2 126.6(11) . . ?
C020 N018 Cu06 131.2(6) . . ?
C2 N018 Cu06 114.1(10) . . ?
N00M C019 H019 126.0 . . ?
C01C C019 N00M 107.9(7) . . ?
C01C C019 H019 126.0 . . ?
N00P C01A H01C 126.0 . . ?
N00P C01A C01B 107.9(7) . . ?
C01B C01A H01C 126.0 . . ?
N00K C01B C013 116.7(7) . . ?
C01A C01B N00K 108.2(7) . . ?
C01A C01B C013 134.9(7) . . ?
N00A C01C C01F 115.4(7) . . ?
C019 C01C N00A 108.1(7) . . ?
C019 C01C C01F 136.6(8) . . ?
N00Q C01D C01U 116.9(7) . . ?
C01J C01D N00Q 108.7(7) . . ?
C01J C01D C01U 134.3(8) . . ?
C015 C01E H01D 108.7 . . ?
C015 C01E H01E 108.7 . . ?
C015 C01E C01P 114.4(7) . . ?
H01D C01E H01E 107.6 . . ?
C01P C01E H01D 108.7 . . ?
C01P C01E H01E 108.7 . . ?
N00F C01F C01C 117.6(7) . . ?
N00F C01F H01F 121.2 . . ?
C01C C01F H01F 121.2 . . ?
N00Q C01G N00X 112.8(7) . . ?
N00Q C01G H01G 123.6 . . ?
N00X C01G H01G 123.6 . . ?
N00B C01H H01H 109.5 . . ?
N00B C01H H01I 109.5 . . ?
N00B C01H C01L 110.6(7) . . ?
H01H C01H H01I 108.1 . . ?
C01L C01H H01H 109.5 . . ?
C01L C01H H01I 109.5 . . ?
H01J C01I H01K 107.7 . . ?
C01L C01I H01J 108.9 . . ?
C01L C01I H01K 108.9 . . ?
C01O C01I H01J 108.9 . . ?
C01O C01I H01K 108.9 . . ?
C01O C01I C01L 113.6(7) . . ?
N00X C01J H01L 126.1 . . ?
C01D C01J N00X 107.7(7) . . ?
C01D C01J H01L 126.1 . . ?
N00N C01K C015 113.7(7) . . ?
N00N C01K H01M 108.8 . . ?
N00N C01K H01N 108.8 . . ?
C015 C01K H01M 108.8 . . ?
C015 C01K H01N 108.8 . . ?
H01M C01K H01N 107.7 . . ?
C01H C01L C01I 115.0(6) . . ?
C01H C01L H01O 108.5 . . ?
C01H C01L H01P 108.5 . . ?
C01I C01L H01O 108.5 . . ?
C01I C01L H01P 108.5 . . ?
H01O C01L H01P 107.5 . . ?
N00K C01M N00P 113.4(7) . . ?
N00K C01M H01Q 123.3 . . ?
N00P C01M H01Q 123.3 . . ?
N00R C01N C01V 115.5(8) . . ?
C01Q C01N N00R 108.0(7) . . ?
C01Q C01N C01V 136.0(8) . . ?
N00J C01O C01I 113.5(6) . . ?
N00J C01O H01R 108.9 . . ?
N00J C01O H01S 108.9 . . ?
C01I C01O H01R 108.9 . . ?
C01I C01O H01S 108.9 . . ?
H01R C01O H01S 107.7 . . ?
N00F C01P C01E 110.5(7) . . ?
N00F C01P H01T 109.5 . . ?
N00F C01P H01U 109.5 . . ?
C01E C01P H01T 109.5 . . ?
C01E C01P H01U 109.5 . . ?
H01T C01P H01U 108.1 . . ?
N00V C01Q H01V 125.9 . . ?
C01N C01Q N00V 108.3(8) . . ?
C01N C01Q H01V 125.9 . . ?
N00R C01T N00V 114.3(8) . . ?
N00R C01T H01W 122.9 . . ?
N00V C01T H01W 122.9 . . ?
N018 C01U C01D 116.7(8) . . ?
N018 C01U H01X 121.7 . . ?
C01D C01U H01X 121.7 . . ?
N00T C01V C01N 119.3(8) . . ?
N00T C01V H01Y 120.4 . . ?
C01N C01V H01Y 120.4 . . ?
H01Z C01X H 107.4 . . ?
C01Y C01X H01Z 108.4 . . ?
C01Y C01X H 108.4 . . ?
C01Z C01X H01Z 108.4 . . ?
C01Z C01X H 108.4 . . ?
C01Z C01X C01Y 115.6(9) . . ?
N00T C01Y H01 109.1 . . ?
N00T C01Y HA 109.1 . . ?
C01X C01Y N00T 112.7(8) . . ?
C01X C01Y H01 109.1 . . ?
C01X C01Y HA 109.1 . . ?
H01 C01Y HA 107.8 . . ?
C01X C01Z H0AA 108.4 . . ?
C01X C01Z HB 108.4 . . ?
C01X C01Z C020 115.5(12) . . ?
H0AA C01Z HB 107.5 . . ?
C020 C01Z H0AA 108.4 . . ?
C020 C01Z HB 108.4 . . ?
N018 C020 H02A 109.4 . . ?
N018 C020 H02B 109.4 . . ?
C01Z C020 N018 111.3(9) . . ?
C01Z C020 H02A 109.4 . . ?
C01Z C020 H02B 109.4 . . ?
H02A C020 H02B 108.0 . . ?
O01W N1 O01S 110.0(11) . . ?
O2 N1 O01S 105.4(12) . . ?
O2 N1 O01W 106.9(12) . . ?
O1 N1 O3 130.3(11) . . ?
O1 N1 O00Z 123.0(11) . . ?
O3 N1 O00Z 106.2(10) . . ?
H1A C1 H1B 107.9 . . ?
C4 C1 H1A 109.1 . . ?
C4 C1 H1B 109.1 . . ?
C5 C1 H1A 109.1 . . ?
C5 C1 H1B 109.1 . . ?
C5 C1 C4 112(2) . . ?
N018 C2 H2A 109.8 . . ?
N018 C2 H2B 109.8 . . ?
H2A C2 H2B 108.3 . . ?
C5 C2 N018 109(2) . . ?
C5 C2 H2A 109.8 . . ?
C5 C2 H2B 109.8 . . ?
N00T C4 C1 112(2) . . ?
N00T C4 H4A 109.3 . . ?
N00T C4 H4B 109.3 . . ?
C1 C4 H4A 109.3 . . ?
C1 C4 H4B 109.3 . . ?
H4A C4 H4B 107.9 . . ?
C1 C5 H5A 107.6 . . ?
C1 C5 H5B 107.6 . . ?
C2 C5 C1 119(2) . . ?
C2 C5 H5A 107.6 . . ?
C2 C5 H5B 107.6 . . ?
H5A C5 H5B 107.0 . . ?
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
Ag01 Ag01 3.3223(10) 2_766 ?
Ag01 N00C 2.101(6) . ?
Ag01 N00E 2.118(6) . ?
Ag02 N00M 2.085(6) . ?
Ag02 N00X 2.086(7) . ?
Ag03 N00P 2.101(7) . ?
Ag03 N00V 2.091(8) . ?
Cu04 N009 1.957(6) . ?
Cu04 N00A 1.973(6) . ?
Cu04 N00F 2.010(7) . ?
Cu04 N00N 2.005(6) . ?
Cu05 O007 2.298(6) . ?
Cu05 N00B 2.039(7) . ?
Cu05 N00I 1.978(7) . ?
Cu05 N00J 2.017(7) . ?
Cu05 N00K 1.987(7) . ?
Cu06 O00L 2.366(6) . ?
Cu06 N00Q 1.971(7) . ?
Cu06 N00R 1.987(7) . ?
Cu06 N00T 2.022(7) . ?
Cu06 N018 2.046(8) . ?
O007 N00H 1.260(9) . ?
O008 N00S 1.246(10) . ?
N009 C00U 1.325(9) . ?
N009 C010 1.383(10) . ?
N00A C012 1.329(9) . ?
N00A C01C 1.375(10) . ?
N00B C013 1.298(11) . ?
N00B C01H 1.467(10) . ?
N00C C00U 1.334(10) . ?
N00C C011 1.373(10) . ?
O00D N00H 1.266(10) . ?
N00E C00W 1.339(9) . ?
N00E C016 1.347(9) . ?
N00F C01F 1.269(11) . ?
N00F C01P 1.485(9) . ?
O00G N00S 1.245(10) . ?
N00H O00O 1.234(10) . ?
N00I C00W 1.306(9) . ?
N00I C014 1.404(9) . ?
N00J C00Y 1.269(11) . ?
N00J C01O 1.459(9) . ?
N00K C01B 1.387(10) . ?
N00K C01M 1.324(11) . ?
O00L N00S 1.259(9) . ?
N00M C012 1.338(10) . ?
N00M C019 1.368(10) . ?
N00N C017 1.283(11) . ?
N00N C01K 1.464(10) . ?
N00P C01A 1.359(11) . ?
N00P C01M 1.341(11) . ?
N00Q C01D 1.373(10) . ?
N00Q C01G 1.330(10) . ?
N00R C01N 1.399(11) . ?
N00R C01T 1.322(11) . ?
N00T C01V 1.256(13) . ?
N00T C01Y 1.521(12) . ?
N00T C4 1.43(3) . ?
C00U H00U 0.9300 . ?
N00V C01Q 1.372(11) . ?
N00V C01T 1.334(11) . ?
C00W H00W 0.9300 . ?
N00X C01G 1.335(11) . ?
N00X C01J 1.369(10) . ?
C00Y H00Y 0.9300 . ?
C00Y C014 1.424(11) . ?
C010 C011 1.393(11) . ?
C010 C017 1.418(11) . ?
C011 H011 0.9300 . ?
C012 H012 0.9300 . ?
C013 H013 0.9300 . ?
C013 C01B 1.433(12) . ?
C014 C016 1.358(11) . ?
C015 H01A 0.9700 . ?
C015 H01B 0.9700 . ?
C015 C01E 1.518(13) . ?
C015 C01K 1.534(11) . ?
C016 H016 0.9300 . ?
C017 H017 0.9300 . ?
N018 C01U 1.284(12) . ?
N018 C020 1.511(11) . ?
N018 C2 1.57(2) . ?
C019 H019 0.9300 . ?
C019 C01C 1.362(11) . ?
C01A H01C 0.9300 . ?
C01A C01B 1.376(12) . ?
C01C C01F 1.445(10) . ?
C01D C01J 1.363(11) . ?
C01D C01U 1.430(11) . ?
C01E H01D 0.9700 . ?
C01E H01E 0.9700 . ?
C01E C01P 1.533(11) . ?
C01F H01F 0.9300 . ?
C01G H01G 0.9300 . ?
C01H H01H 0.9700 . ?
C01H H01I 0.9700 . ?
C01H C01L 1.522(12) . ?
C01I H01J 0.9700 . ?
C01I H01K 0.9700 . ?
C01I C01L 1.545(11) . ?
C01I C01O 1.536(11) . ?
C01J H01L 0.9300 . ?
C01K H01M 0.9700 . ?
C01K H01N 0.9700 . ?
C01L H01O 0.9700 . ?
C01L H01P 0.9700 . ?
C01M H01Q 0.9300 . ?
C01N C01Q 1.368(13) . ?
C01N C01V 1.444(12) . ?
C01O H01R 0.9700 . ?
C01O H01S 0.9700 . ?
C01P H01T 0.9700 . ?
C01P H01U 0.9700 . ?
C01Q H01V 0.9300 . ?
O01S N1 1.278(5) . ?
O01W N1 1.275(5) . ?
C01T H01W 0.9300 . ?
C01U H01X 0.9300 . ?
C01V H01Y 0.9300 . ?
O2 N1 1.265(5) . ?
C01X H01Z 0.9700 . ?
C01X H 0.9700 . ?
C01X C01Y 1.516(15) . ?
C01X C01Z 1.501(17) . ?
C01Y H01 0.9700 . ?
C01Y HA 0.9700 . ?
C01Z H0AA 0.9700 . ?
C01Z HB 0.9700 . ?
C01Z C020 1.502(18) . ?
C020 H02A 0.9700 . ?
C020 H02B 0.9700 . ?
O1 N1 1.251(5) . ?
O3 N1 1.259(5) . ?
O00Z N1 1.266(5) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C4 1.56(5) . ?
C1 C5 1.55(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C5 1.43(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
