# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_180724a
_database_code_depnum_ccdc_archive 'CCDC 1963369'
loop_
_audit_author_name
_audit_author_address
'xuezhi wang' 'Jinan University'
_audit_update_record             
;
2020-02-05 deposited with the CCDC.	2020-05-04 downloaded from the CCDC.
;
_audit_creation_date             2019-11-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H36 Cl2 Cu6 N18 O8, Cl O4'
_chemical_formula_sum            'C33 H36 Cl3 Cu6 N18 O12'
_chemical_formula_weight         1364.39
_chemical_melting_point          ?
_chemical_oxdiff_formula         CNHClCuO
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'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.4929(2)
_cell_length_b                   14.9760(5)
_cell_length_c                   17.9421(4)
_cell_angle_alpha                108.253(2)
_cell_angle_beta                 97.505(2)
_cell_angle_gamma                106.236(3)
_cell_volume                     2258.22(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12701
_cell_measurement_temperature    100.00(11)
_cell_measurement_theta_max      77.5590
_cell_measurement_theta_min      3.2720
_shelx_estimated_absorpt_T_max   0.899
_shelx_estimated_absorpt_T_min   0.899
_exptl_absorpt_coefficient_mu    5.428
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93003
_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_absorpt_special_details   ?
_exptl_crystal_colour            'clear light pink'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    2.007
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1362
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27245
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.614
_diffrn_reflns_theta_min         3.305
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -52.00 -26.00   0.50    1.20    --   -2.20 -75.00-162.00   52
  2  ω    -33.00  55.00   0.50    1.20    --   -2.20  75.00 -35.00  176
  3  ω     -4.00  22.00   0.50    1.20    --   -2.20 -75.00-162.00   52
  4  ω     80.00 152.00   0.50   10.00    --  106.30  75.00 -35.00  144
  5  ω     26.00 131.00   0.50   10.00    --  106.30 -75.00-162.00  210
  6  ω    -27.00  37.00   0.50    1.20    --    2.20  82.00-180.00  128
  7  ω      0.00  25.00   0.50    1.20    --    2.20  82.00   0.00   50
  8  ω    -32.00  33.00   0.50    1.20    --    2.20  82.00 150.00  130
  9  ω    -20.00   5.00   0.50    1.20    --    2.20 -75.00-162.00   50
 10  ω    -26.00   0.00   0.50    1.20    --    2.20  82.00 -90.00   52
 11  ω    -30.00  -4.00   0.50    1.20    --    2.20  82.00   0.00   52
 12  ω    -31.00  36.00   0.50    1.20    --    2.20  82.00  60.00  134
 13  ω     18.00  87.00   0.50   10.00    --  106.30 -82.00 150.00  138
 14  ω     21.00 118.00   0.50   10.00    --  106.30 -82.00 -30.00  194
 15  ω     34.00 130.00   0.50   10.00    --  106.30 -38.00-180.00  192
 16  ω     18.00  69.00   0.50   10.00    --  106.30 -82.00 -90.00  102
 17  ω     82.00 141.00   0.50   10.00    --  106.30 -82.00 -90.00  118
 18  ω     84.00 196.00   0.50   10.00    --  106.30  38.00  30.00  224
 19  ω     99.00 125.00   0.50   10.00    --  106.30  82.00-180.00   52
 20  ω    149.00 174.00   0.50   10.00    --  106.30  38.00-150.00   50
 21  ω     98.00 137.00   0.50   10.00    --  106.30 -82.00-150.00   78
 22  ω    100.00 125.00   0.50   10.00    --  106.30 -57.00  90.00   50
 23  ω     26.00  75.00   0.50   10.00    --  106.30 -57.00  90.00   98
 24  ω    137.00 194.00   0.50   10.00    --  106.30  82.00-180.00  114
 25  ω     88.00 113.00   0.50   10.00    --  106.30 -82.00 150.00   50
 26  ω     49.00  74.00   0.50   10.00    --  106.30 -82.00   0.00   50
 27  ω    107.00 133.00   0.50   10.00    --  106.30 -82.00   0.00   52
 28  ω     17.00 139.00   0.50   10.00    --  106.30 -19.00  60.00  244
 29  ω     32.00 109.00   0.50   10.00    --  106.30 -82.00  90.00  154
 30  ω     20.00 128.00   0.50   10.00    --  106.30 -38.00   0.00  216
;
_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      0.0187417000
_diffrn_orient_matrix_UB_12      0.1094210000
_diffrn_orient_matrix_UB_13      0.0116501000
_diffrn_orient_matrix_UB_21      -0.0624186000
_diffrn_orient_matrix_UB_22      0.0116483000
_diffrn_orient_matrix_UB_23      0.0762519000
_diffrn_orient_matrix_UB_31      0.1614246000
_diffrn_orient_matrix_UB_32      0.0340889000
_diffrn_orient_matrix_UB_33      0.0521605000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7405
_reflns_number_total             9307
_reflns_odcompleteness_completeness 99.60
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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 (Sheldrick, 2015)'
_refine_diff_density_max         0.928
_refine_diff_density_min         -0.877
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     658
_refine_ls_number_reflns         9307
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0552
_refine_ls_restrained_S_all      1.125
_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)+(0.0804P)²+3.8905P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1555
_refine_ls_wR_factor_ref         0.1612
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Others
 Fixed Sof: H01R(0.8) H01S(0.8) H01T(0.2) H01U(0.2) H01(0.8) HB(0.8) HC(0.2)
 HD(0.2) C1(0.8) H1A(0.8) H1B(0.8) C0AA(0.2) H0AB(0.2) H0AC(0.2)
3.a Secondary CH2 refined with riding coordinates:
 C01J(H01F,H01J), C01K(H01K,H01L), C01M(H01M,H01N), C01R(H01R,H01S), C01R(H01T,
 H01U), C01V(H01Y,H), C01W(H01Z,HA), C01X(H01,HB), C01X(HC,HD), C01Z(H0AA,HE),
 C1(H1A,H1B), C0AA(H0AB,H0AC)
3.b Aromatic/amide H refined with riding coordinates:
 C014(H014), C015(H015), C017(H017), C019(H019), C01A(H01A), C01B(H01B),
 C01C(H01C), C01D(H01D), C01E(H01E), C01G(H01G), C01H(H01H), C01I(H01I),
 C01O(H01O), C01P(H01P), C01Q(H01Q), C01S(H01V), C01T(H01W), C01U(H01X)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Cu01 Cu 0.06313(8) 0.93437(5) 0.65604(4) 0.03280(17) Uani 1 1 d . . . . .
Cu02 Cu 0.70484(8) 0.58352(5) 1.01218(4) 0.03403(17) Uani 1 1 d . . . . .
Cu03 Cu 0.35607(8) 0.82085(5) 0.91274(4) 0.03656(18) Uani 1 1 d . . . . .
Cu04 Cu 0.04150(8) 0.54742(5) 0.41837(5) 0.04035(19) Uani 1 1 d . . . . .
Cu05 Cu 0.32014(8) 0.23058(5) 0.31206(4) 0.03773(18) Uani 1 1 d . . . . .
Cu06 Cu 0.63084(9) 0.36710(6) 0.65933(5) 0.0431(2) Uani 1 1 d . . . . .
Cl07 Cl 0.64005(13) 0.41225(9) 0.32373(7) 0.0370(2) Uani 1 1 d . . . . .
Cl08 Cl 0.40717(15) 1.10986(10) 0.66504(8) 0.0437(3) Uani 1 1 d . . . . .
Cl00 Cl 1.02710(16) 0.77882(9) 1.02517(9) 0.0484(3) Uani 1 1 d . . . . .
O00A O 0.2822(4) 1.0191(3) 0.6178(2) 0.0439(8) Uani 1 1 d . . . . .
O00B O 0.3588(4) 1.1933(3) 0.6702(2) 0.0444(8) Uani 1 1 d . . . . .
O00C O 0.5092(4) 0.3349(3) 0.2647(2) 0.0508(9) Uani 1 1 d . . . . .
O00D O 0.4554(5) 1.1108(3) 0.7432(2) 0.0514(9) Uani 1 1 d . . . . .
N00E N 0.1721(4) 0.9167(3) 0.7502(2) 0.0328(8) Uani 1 1 d . . . . .
N00F N 0.0256(4) 0.8053(3) 0.5696(2) 0.0331(8) Uani 1 1 d . . . . .
N00G N -0.0995(4) 0.9430(3) 0.5759(2) 0.0333(8) Uani 1 1 d . . . . .
N00H N 0.4563(4) 0.7623(3) 0.9689(2) 0.0353(8) Uani 1 1 d . . . . .
N00I N 0.5850(4) 0.6666(3) 0.9937(2) 0.0333(8) Uani 1 1 d . . . . .
O00J O 0.7387(5) 0.4622(3) 0.2857(3) 0.0546(10) Uani 1 1 d . . . . .
N00K N 0.4366(5) 0.2631(3) 0.4217(3) 0.0384(9) Uani 1 1 d . . . . .
N00L N 0.7109(4) 0.5102(3) 0.9004(3) 0.0369(9) Uani 1 1 d . . . . .
N00M N 0.0989(5) 0.4423(3) 0.3607(3) 0.0379(9) Uani 1 1 d . . . . .
O00N O 0.9469(5) 0.7160(3) 1.0612(3) 0.0546(10) Uani 1 1 d . . . . .
N00O N 0.6705(4) 0.6312(3) 1.1234(2) 0.0341(8) Uani 1 1 d . . . . .
N00P N 0.8002(4) 0.4893(3) 1.0379(3) 0.0363(8) Uani 1 1 d . . . . .
N00Q N 0.2721(4) 0.8846(3) 0.8547(2) 0.0367(9) Uani 1 1 d . . . . .
N00R N -0.0049(4) 0.6588(3) 0.4746(2) 0.0359(8) Uani 1 1 d . . . . .
N00S N 0.0719(5) 1.0605(3) 0.7411(2) 0.0368(9) Uani 1 1 d . . . . .
N00T N 0.5648(5) 0.3052(3) 0.5476(3) 0.0414(9) Uani 1 1 d . . . . .
N00U N 0.2140(4) 0.3290(3) 0.3326(3) 0.0392(9) Uani 1 1 d . . . . .
N00V N 0.4053(5) 0.1183(3) 0.2845(3) 0.0403(9) Uani 1 1 d . . . . .
N00W N 0.1866(5) 0.1775(3) 0.2011(3) 0.0433(10) Uani 1 1 d . . . . .
N00X N 0.6884(5) 0.4189(3) 0.7711(3) 0.0448(10) Uani 1 1 d . . . . .
C00Y C -0.0902(5) 0.7859(3) 0.5052(3) 0.0318(9) Uani 1 1 d . . . . .
O00Z O 0.7187(5) 0.3634(5) 0.3618(4) 0.0778(16) Uani 1 1 d . . . . .
C010 C 0.5499(5) 0.7156(4) 1.0639(3) 0.0329(9) Uani 1 1 d . . . . .
O011 O 0.5286(6) 1.1133(4) 0.6255(3) 0.0742(14) Uani 1 1 d . . . . .
C012 C 0.1874(5) 0.9945(3) 0.8210(3) 0.0327(9) Uani 1 1 d . . . . .
O013 O 0.9384(6) 0.8382(4) 1.0111(3) 0.0727(14) Uani 1 1 d . . . . .
C014 C 0.2240(5) 0.8539(4) 0.7731(3) 0.0334(9) Uani 1 1 d . . . . .
H014 H 0.227379 0.794817 0.737139 0.040 Uiso 1 1 calc R . . . .
C015 C 0.5278(5) 0.6977(4) 0.9394(3) 0.0356(10) Uani 1 1 d . . . . .
H015 H 0.535991 0.676912 0.886105 0.043 Uiso 1 1 calc R . . . .
O016 O 0.5926(6) 0.4788(4) 0.3811(4) 0.0892(19) Uani 1 1 d . . . . .
C017 C 0.6718(6) 0.5007(4) 0.8242(3) 0.0383(10) Uani 1 1 d . . . . .
H017 H 0.636305 0.545513 0.808383 0.046 Uiso 1 1 calc R . . . .
O018 O 1.0459(7) 0.7176(4) 0.9512(3) 0.0798(15) Uani 1 1 d . . . . .
C019 C 0.4699(5) 0.7739(4) 1.0490(3) 0.0364(10) Uani 1 1 d . . . . .
H019 H 0.431780 0.813815 1.086100 0.044 Uiso 1 1 calc R . . . .
C01A C 0.4734(5) 0.3267(4) 0.4970(3) 0.0379(10) Uani 1 1 d . . . . .
H01A H 0.439672 0.380818 0.513512 0.045 Uiso 1 1 calc R . . . .
C01B C -0.1086(6) 0.6964(4) 0.4472(3) 0.0385(10) Uani 1 1 d . . . . .
H01B H -0.179089 0.666082 0.397715 0.046 Uiso 1 1 calc R . . . .
C01C C -0.1567(6) 0.8631(4) 0.5122(3) 0.0365(10) Uani 1 1 d . . . . .
H01C H -0.237347 0.855308 0.472406 0.044 Uiso 1 1 calc R . . . .
C01D C 0.5982(5) 0.6933(4) 1.1341(3) 0.0332(9) Uani 1 1 d . . . . .
H01D H 0.578196 0.722134 1.183721 0.040 Uiso 1 1 calc R . . . .
C01E C 0.2486(5) 0.9741(4) 0.8846(3) 0.0371(10) Uani 1 1 d . . . . .
H01E H 0.270656 1.014235 0.938916 0.044 Uiso 1 1 calc R . . . .
C01F C 0.1151(5) 0.3137(4) 0.2632(3) 0.0396(11) Uani 1 1 d . . . . .
C01G C 0.1340(6) 1.0723(4) 0.8126(3) 0.0395(11) Uani 1 1 d . . . . .
H01G H 0.144272 1.128442 0.856914 0.047 Uiso 1 1 calc R . . . .
C01H C 0.2010(6) 0.4060(4) 0.3896(3) 0.0388(11) Uani 1 1 d . . . . .
H01H H 0.255615 0.432169 0.443100 0.047 Uiso 1 1 calc R . . . .
C01I C 0.0722(5) 0.7278(3) 0.5488(3) 0.0359(10) Uani 1 1 d . . . . .
H01I H 0.149904 0.721133 0.581698 0.043 Uiso 1 1 calc R . . . .
C01J C 0.7230(5) 0.6031(4) 1.1906(3) 0.0385(10) Uani 1 1 d . . . . .
H01F H 0.647260 0.543209 1.189011 0.046 Uiso 1 1 calc R . . . .
H01J H 0.736809 0.656317 1.241511 0.046 Uiso 1 1 calc R . . . .
C01K C 0.8714(5) 0.5842(4) 1.1854(3) 0.0362(10) Uani 1 1 d . . . . .
H01K H 0.940364 0.639113 1.176373 0.043 Uiso 1 1 calc R . . . .
H01L H 0.916358 0.582853 1.236593 0.043 Uiso 1 1 calc R . . . .
C01L C 0.7604(5) 0.4308(4) 0.8977(3) 0.0366(10) Uani 1 1 d . . . . .
C01M C 0.8525(6) 0.4874(4) 1.1187(3) 0.0400(11) Uani 1 1 d . . . . .
H01M H 0.948234 0.475783 1.121945 0.048 Uiso 1 1 calc R . . . .
H01N H 0.779792 0.432580 1.125991 0.048 Uiso 1 1 calc R . . . .
C01N C 0.5106(6) 0.1958(4) 0.4224(3) 0.0382(10) Uani 1 1 d . . . . .
C01O C 0.8113(5) 0.4244(4) 0.9746(3) 0.0394(11) Uani 1 1 d . . . . .
H01O H 0.850598 0.375083 0.978091 0.047 Uiso 1 1 calc R . . . .
C01P C 0.0447(6) 0.3836(4) 0.2803(3) 0.0418(11) Uani 1 1 d . . . . .
H01P H -0.027129 0.390048 0.243703 0.050 Uiso 1 1 calc R . . . .
C01Q C 0.7457(6) 0.3752(4) 0.8191(3) 0.0406(11) Uani 1 1 d . . . . .
H01Q H 0.770219 0.317437 0.800867 0.049 Uiso 1 1 calc R . . . .
C01R C -0.1551(6) 1.0268(4) 0.5845(3) 0.0399(11) Uani 1 1 d . . . . .
H01R H -0.260158 1.001078 0.555173 0.048 Uiso 0.8 1 calc R . P A 1
H01S H -0.098040 1.070097 0.560436 0.048 Uiso 0.8 1 calc R . P A 1
H01T H -0.163642 1.039222 0.534497 0.048 Uiso 0.2 1 calc R . P B 2
H01U H -0.254733 1.010031 0.595385 0.048 Uiso 0.2 1 calc R . P B 2
C01S C 0.5896(6) 0.2217(4) 0.5003(3) 0.0429(11) Uani 1 1 d . . . . .
H01V H 0.648908 0.188744 0.517699 0.051 Uiso 1 1 calc R . . . .
C01T C 0.4933(6) 0.1199(4) 0.3466(3) 0.0428(12) Uani 1 1 d . . . . .
H01W H 0.542985 0.073736 0.342176 0.051 Uiso 1 1 calc R . . . .
C01U C 0.1043(6) 0.2305(4) 0.1922(3) 0.0452(12) Uani 1 1 d . . . . .
H01X H 0.041162 0.215921 0.142544 0.054 Uiso 1 1 calc R . . . .
C01V C 0.3819(7) 0.0436(4) 0.2050(3) 0.0457(12) Uani 1 1 d . . . . .
H01Y H 0.305210 -0.017985 0.199688 0.055 Uiso 1 1 calc R . . . .
H H 0.474952 0.029981 0.200083 0.055 Uiso 1 1 calc R . . . .
C01W C 0.1814(6) 0.0901(5) 0.1332(4) 0.0548(15) Uani 1 1 d . . . . .
H01Z H 0.150783 0.098396 0.082802 0.066 Uiso 1 1 calc R . . . .
HA H 0.106911 0.030755 0.133427 0.066 Uiso 1 1 calc R . . . .
C01X C 0.0129(7) 1.1348(4) 0.7260(3) 0.0458(12) Uani 1 1 d . . . . .
H01 H 0.079694 1.171890 0.701175 0.055 Uiso 0.8 1 calc R . P C 1
HB H 0.010879 1.181627 0.777015 0.055 Uiso 0.8 1 calc R . P C 1
HC H -0.059124 1.144192 0.758802 0.055 Uiso 0.2 1 calc R . P D 2
HD H 0.095746 1.197812 0.744393 0.055 Uiso 0.2 1 calc R . P D 2
O01Y O 1.1711(7) 0.8376(5) 1.0740(5) 0.116(3) Uani 1 1 d . . . . .
C01Z C 0.3339(6) 0.0764(4) 0.1386(3) 0.0468(12) Uani 1 1 d . . . . .
H0AA H 0.331776 0.027407 0.087616 0.056 Uiso 1 1 calc R . . . .
HE H 0.409519 0.139224 0.145569 0.056 Uiso 1 1 calc R . . . .
C1 C -0.1423(7) 1.0880(5) 0.6721(4) 0.0348(12) Uani 0.8 1 d . . P E 1
H1A H -0.183599 1.140578 0.673110 0.042 Uiso 0.8 1 calc R . P E 1
H1B H -0.204885 1.044958 0.694572 0.042 Uiso 0.8 1 calc R . P E 1
C0AA C -0.055(4) 1.114(2) 0.6485(15) 0.046(6) Uani 0.2 1 d . . P E 2
H0AB H 0.027929 1.137102 0.625323 0.055 Uiso 0.2 1 calc R . P E 2
H0AC H -0.108328 1.161651 0.653186 0.055 Uiso 0.2 1 calc R . P E 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Cu01 O00A 2.418(4) . ?
Cu01 N00E 1.993(4) . ?
Cu01 N00F 1.965(4) . ?
Cu01 N00G 2.028(4) . ?
Cu01 N00S 1.994(4) . ?
Cu02 N00I 1.976(4) . ?
Cu02 N00L 1.980(4) . ?
Cu02 O00N 2.413(4) . ?
Cu02 N00O 2.001(4) . ?
Cu02 N00P 2.009(4) . ?
Cu03 N00H 1.859(4) . ?
Cu03 N00Q 1.860(4) . ?
Cu04 N00M 1.859(4) . ?
Cu04 N00R 1.862(4) . ?
Cu05 N00K 1.964(4) . ?
Cu05 N00U 1.977(4) . ?
Cu05 N00V 2.017(4) . ?
Cu05 N00W 1.996(5) . ?
Cu06 N00T 1.858(4) . ?
Cu06 N00X 1.850(5) . ?
Cl07 O00C 1.446(4) . ?
Cl07 O00J 1.413(4) . ?
Cl07 O00Z 1.429(4) . ?
Cl07 O016 1.409(5) . ?
Cl08 O00A 1.444(4) . ?
Cl08 O00B 1.428(4) . ?
Cl08 O00D 1.412(4) . ?
Cl08 O011 1.428(5) . ?
Cl00 O00N 1.411(4) . ?
Cl00 O013 1.437(5) . ?
Cl00 O018 1.422(5) . ?
Cl00 O01Y 1.393(6) . ?
N00E C012 1.387(6) . ?
N00E C014 1.320(6) . ?
N00F C00Y 1.381(6) . ?
N00F C01I 1.320(6) . ?
N00G C01C 1.285(6) . ?
N00G C01R 1.467(6) . ?
N00H C015 1.349(6) . ?
N00H C019 1.378(6) . ?
N00I C010 1.381(6) . ?
N00I C015 1.321(6) . ?
N00K C01A 1.320(6) . ?
N00K C01N 1.382(6) . ?
N00L C017 1.320(6) . ?
N00L C01L 1.386(6) . ?
N00M C01H 1.357(7) . ?
N00M C01P 1.370(7) . ?
N00O C01D 1.285(6) . ?
N00O C01J 1.469(6) . ?
N00P C01M 1.482(6) . ?
N00P C01O 1.282(7) . ?
N00Q C014 1.360(6) . ?
N00Q C01E 1.372(6) . ?
N00R C01B 1.373(6) . ?
N00R C01I 1.356(6) . ?
N00S C01G 1.275(6) . ?
N00S C01X 1.457(6) . ?
N00T C01A 1.348(7) . ?
N00T C01S 1.375(7) . ?
N00U C01F 1.371(7) . ?
N00U C01H 1.329(6) . ?
N00V C01T 1.293(7) . ?
N00V C01V 1.454(6) . ?
N00W C01U 1.288(7) . ?
N00W C01W 1.467(6) . ?
N00X C017 1.360(7) . ?
N00X C01Q 1.377(7) . ?
C00Y C01B 1.363(7) . ?
C00Y C01C 1.446(6) . ?
C010 C019 1.368(7) . ?
C010 C01D 1.451(6) . ?
C012 C01E 1.371(7) . ?
C012 C01G 1.434(7) . ?
C014 H014 0.9300 . ?
C015 H015 0.9300 . ?
C017 H017 0.9300 . ?
C019 H019 0.9300 . ?
C01A H01A 0.9300 . ?
C01B H01B 0.9300 . ?
C01C H01C 0.9300 . ?
C01D H01D 0.9300 . ?
C01E H01E 0.9300 . ?
C01F C01P 1.372(7) . ?
C01F C01U 1.445(7) . ?
C01G H01G 0.9300 . ?
C01H H01H 0.9300 . ?
C01I H01I 0.9300 . ?
C01J H01F 0.9700 . ?
C01J H01J 0.9700 . ?
C01J C01K 1.521(6) . ?
C01K H01K 0.9700 . ?
C01K H01L 0.9700 . ?
C01K C01M 1.509(7) . ?
C01L C01O 1.442(7) . ?
C01L C01Q 1.361(7) . ?
C01M H01M 0.9700 . ?
C01M H01N 0.9700 . ?
C01N C01S 1.374(8) . ?
C01N C01T 1.428(7) . ?
C01O H01O 0.9300 . ?
C01P H01P 0.9300 . ?
C01Q H01Q 0.9300 . ?
C01R H01R 0.9700 . ?
C01R H01S 0.9700 . ?
C01R H01T 0.9700 . ?
C01R H01U 0.9700 . ?
C01R C1 1.520(8) . ?
C01R C0AA 1.42(3) . ?
C01S H01V 0.9300 . ?
C01T H01W 0.9300 . ?
C01U H01X 0.9300 . ?
C01V H01Y 0.9700 . ?
C01V H 0.9700 . ?
C01V C01Z 1.490(8) . ?
C01W H01Z 0.9700 . ?
C01W HA 0.9700 . ?
C01W C01Z 1.513(8) . ?
C01X H01 0.9700 . ?
C01X HB 0.9700 . ?
C01X HC 0.9700 . ?
C01X HD 0.9700 . ?
C01X C1 1.490(8) . ?
C01X C0AA 1.35(2) . ?
C01Z H0AA 0.9700 . ?
C01Z HE 0.9700 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C0AA H0AB 0.9700 . ?
C0AA H0AC 0.9700 . ?

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
N00E Cu01 O00A 97.76(15) . . ?
N00E Cu01 N00G 162.94(16) . . ?
N00E Cu01 N00S 82.40(16) . . ?
N00F Cu01 O00A 93.51(14) . . ?
N00F Cu01 N00E 101.19(16) . . ?
N00F Cu01 N00G 82.50(16) . . ?
N00F Cu01 N00S 172.50(17) . . ?
N00G Cu01 O00A 98.64(14) . . ?
N00S Cu01 O00A 92.52(15) . . ?
N00S Cu01 N00G 92.18(16) . . ?
N00I Cu02 N00L 101.23(17) . . ?
N00I Cu02 O00N 96.17(16) . . ?
N00I Cu02 N00O 82.49(16) . . ?
N00I Cu02 N00P 171.04(17) . . ?
N00L Cu02 O00N 101.96(16) . . ?
N00L Cu02 N00O 168.56(17) . . ?
N00L Cu02 N00P 83.03(17) . . ?
N00O Cu02 O00N 88.27(16) . . ?
N00O Cu02 N00P 91.86(16) . . ?
N00P Cu02 O00N 90.58(16) . . ?
N00H Cu03 N00Q 174.89(18) . . ?
N00M Cu04 N00R 175.99(18) . . ?
N00K Cu05 N00U 101.10(18) . . ?
N00K Cu05 N00V 82.94(18) . . ?
N00K Cu05 N00W 171.47(19) . . ?
N00U Cu05 N00V 173.53(18) . . ?
N00U Cu05 N00W 83.02(18) . . ?
N00W Cu05 N00V 92.33(18) . . ?
N00X Cu06 N00T 175.3(2) . . ?
O00J Cl07 O00C 110.8(2) . . ?
O00J Cl07 O00Z 107.6(3) . . ?
O00Z Cl07 O00C 106.8(3) . . ?
O016 Cl07 O00C 109.4(3) . . ?
O016 Cl07 O00J 111.8(3) . . ?
O016 Cl07 O00Z 110.3(4) . . ?
O00B Cl08 O00A 108.6(2) . . ?
O00D Cl08 O00A 110.1(2) . . ?
O00D Cl08 O00B 110.1(2) . . ?
O00D Cl08 O011 109.3(3) . . ?
O011 Cl08 O00A 108.4(3) . . ?
O011 Cl08 O00B 110.2(3) . . ?
O00N Cl00 O013 107.2(3) . . ?
O00N Cl00 O018 108.3(3) . . ?
O018 Cl00 O013 111.0(3) . . ?
O01Y Cl00 O00N 111.0(4) . . ?
O01Y Cl00 O013 112.1(4) . . ?
O01Y Cl00 O018 107.2(4) . . ?
Cl08 O00A Cu01 129.7(2) . . ?
C012 N00E Cu01 110.0(3) . . ?
C014 N00E Cu01 144.0(3) . . ?
C014 N00E C012 105.5(4) . . ?
C00Y N00F Cu01 111.7(3) . . ?
C01I N00F Cu01 143.0(3) . . ?
C01I N00F C00Y 105.2(4) . . ?
C01C N00G Cu01 112.7(3) . . ?
C01C N00G C01R 119.8(4) . . ?
C01R N00G Cu01 127.4(3) . . ?
C015 N00H Cu03 127.4(3) . . ?
C015 N00H C019 105.3(4) . . ?
C019 N00H Cu03 127.2(3) . . ?
C010 N00I Cu02 111.1(3) . . ?
C015 N00I Cu02 144.2(3) . . ?
C015 N00I C010 104.7(4) . . ?
C01A N00K Cu05 143.7(4) . . ?
C01A N00K C01N 105.5(4) . . ?
C01N N00K Cu05 110.8(3) . . ?
C017 N00L Cu02 144.2(4) . . ?
C017 N00L C01L 105.1(4) . . ?
C01L N00L Cu02 110.3(3) . . ?
C01H N00M Cu04 127.3(3) . . ?
C01H N00M C01P 105.4(4) . . ?
C01P N00M Cu04 127.2(4) . . ?
Cl00 O00N Cu02 131.8(3) . . ?
C01D N00O Cu02 114.3(3) . . ?
C01D N00O C01J 119.9(4) . . ?
C01J N00O Cu02 125.8(3) . . ?
C01M N00P Cu02 127.3(3) . . ?
C01O N00P Cu02 112.8(4) . . ?
C01O N00P C01M 119.9(4) . . ?
C014 N00Q Cu03 127.6(3) . . ?
C014 N00Q C01E 104.7(4) . . ?
C01E N00Q Cu03 127.7(3) . . ?
C01B N00R Cu04 128.3(3) . . ?
C01I N00R Cu04 126.1(3) . . ?
C01I N00R C01B 105.0(4) . . ?
C01G N00S Cu01 114.4(3) . . ?
C01G N00S C01X 120.9(4) . . ?
C01X N00S Cu01 124.7(3) . . ?
C01A N00T Cu06 127.7(3) . . ?
C01A N00T C01S 105.6(4) . . ?
C01S N00T Cu06 126.5(4) . . ?
C01F N00U Cu05 110.6(3) . . ?
C01H N00U Cu05 143.6(4) . . ?
C01H N00U C01F 105.8(4) . . ?
C01T N00V Cu05 112.5(3) . . ?
C01T N00V C01V 120.4(4) . . ?
C01V N00V Cu05 127.1(4) . . ?
C01U N00W Cu05 113.2(3) . . ?
C01U N00W C01W 120.8(5) . . ?
C01W N00W Cu05 125.9(4) . . ?
C017 N00X Cu06 129.3(4) . . ?
C017 N00X C01Q 104.4(4) . . ?
C01Q N00X Cu06 126.0(4) . . ?
N00F C00Y C01C 115.8(4) . . ?
C01B C00Y N00F 108.7(4) . . ?
C01B C00Y C01C 135.4(4) . . ?
N00I C010 C01D 116.2(4) . . ?
C019 C010 N00I 109.3(4) . . ?
C019 C010 C01D 134.5(4) . . ?
N00E C012 C01G 116.6(4) . . ?
C01E C012 N00E 108.0(4) . . ?
C01E C012 C01G 135.4(4) . . ?
N00E C014 N00Q 113.2(4) . . ?
N00E C014 H014 123.4 . . ?
N00Q C014 H014 123.4 . . ?
N00H C015 H015 123.3 . . ?
N00I C015 N00H 113.5(4) . . ?
N00I C015 H015 123.3 . . ?
N00L C017 N00X 113.4(5) . . ?
N00L C017 H017 123.3 . . ?
N00X C017 H017 123.3 . . ?
N00H C019 H019 126.4 . . ?
C010 C019 N00H 107.2(4) . . ?
C010 C019 H019 126.4 . . ?
N00K C01A N00T 112.9(4) . . ?
N00K C01A H01A 123.5 . . ?
N00T C01A H01A 123.5 . . ?
N00R C01B H01B 126.0 . . ?
C00Y C01B N00R 108.1(4) . . ?
C00Y C01B H01B 126.0 . . ?
N00G C01C C00Y 117.0(4) . . ?
N00G C01C H01C 121.5 . . ?
C00Y C01C H01C 121.5 . . ?
N00O C01D C010 115.8(4) . . ?
N00O C01D H01D 122.1 . . ?
C010 C01D H01D 122.1 . . ?
N00Q C01E H01E 125.7 . . ?
C012 C01E N00Q 108.6(4) . . ?
C012 C01E H01E 125.7 . . ?
N00U C01F C01P 108.5(4) . . ?
N00U C01F C01U 116.6(5) . . ?
C01P C01F C01U 134.9(5) . . ?
N00S C01G C012 116.5(4) . . ?
N00S C01G H01G 121.7 . . ?
C012 C01G H01G 121.7 . . ?
N00M C01H H01H 123.9 . . ?
N00U C01H N00M 112.2(5) . . ?
N00U C01H H01H 123.9 . . ?
N00F C01I N00R 113.0(4) . . ?
N00F C01I H01I 123.5 . . ?
N00R C01I H01I 123.5 . . ?
N00O C01J H01F 109.5 . . ?
N00O C01J H01J 109.5 . . ?
N00O C01J C01K 110.8(4) . . ?
H01F C01J H01J 108.1 . . ?
C01K C01J H01F 109.5 . . ?
C01K C01J H01J 109.5 . . ?
C01J C01K H01K 109.0 . . ?
C01J C01K H01L 109.0 . . ?
H01K C01K H01L 107.8 . . ?
C01M C01K C01J 113.0(4) . . ?
C01M C01K H01K 109.0 . . ?
C01M C01K H01L 109.0 . . ?
N00L C01L C01O 116.2(4) . . ?
C01Q C01L N00L 108.6(4) . . ?
C01Q C01L C01O 135.2(5) . . ?
N00P C01M C01K 111.6(4) . . ?
N00P C01M H01M 109.3 . . ?
N00P C01M H01N 109.3 . . ?
C01K C01M H01M 109.3 . . ?
C01K C01M H01N 109.3 . . ?
H01M C01M H01N 108.0 . . ?
N00K C01N C01T 116.8(5) . . ?
C01S C01N N00K 108.4(4) . . ?
C01S C01N C01T 134.8(5) . . ?
N00P C01O C01L 117.3(5) . . ?
N00P C01O H01O 121.3 . . ?
C01L C01O H01O 121.3 . . ?
N00M C01P C01F 107.9(5) . . ?
N00M C01P H01P 126.0 . . ?
C01F C01P H01P 126.0 . . ?
N00X C01Q H01Q 125.8 . . ?
C01L C01Q N00X 108.5(4) . . ?
C01L C01Q H01Q 125.8 . . ?
N00G C01R H01R 109.0 . . ?
N00G C01R H01S 109.0 . . ?
N00G C01R H01T 109.6 . . ?
N00G C01R H01U 109.6 . . ?
N00G C01R C1 112.8(4) . . ?
H01R C01R H01S 107.8 . . ?
H01T C01R H01U 108.1 . . ?
C1 C01R H01R 109.0 . . ?
C1 C01R H01S 109.0 . . ?
C0AA C01R N00G 110.4(11) . . ?
C0AA C01R H01T 109.6 . . ?
C0AA C01R H01U 109.6 . . ?
N00T C01S H01V 126.2 . . ?
C01N C01S N00T 107.5(5) . . ?
C01N C01S H01V 126.2 . . ?
N00V C01T C01N 116.9(5) . . ?
N00V C01T H01W 121.6 . . ?
C01N C01T H01W 121.6 . . ?
N00W C01U C01F 116.5(5) . . ?
N00W C01U H01X 121.8 . . ?
C01F C01U H01X 121.8 . . ?
N00V C01V H01Y 109.1 . . ?
N00V C01V H 109.1 . . ?
N00V C01V C01Z 112.3(4) . . ?
H01Y C01V H 107.9 . . ?
C01Z C01V H01Y 109.1 . . ?
C01Z C01V H 109.1 . . ?
N00W C01W H01Z 109.4 . . ?
N00W C01W HA 109.4 . . ?
N00W C01W C01Z 111.1(5) . . ?
H01Z C01W HA 108.0 . . ?
C01Z C01W H01Z 109.4 . . ?
C01Z C01W HA 109.4 . . ?
N00S C01X H01 109.2 . . ?
N00S C01X HB 109.2 . . ?
N00S C01X HC 108.2 . . ?
N00S C01X HD 108.2 . . ?
N00S C01X C1 111.9(4) . . ?
H01 C01X HB 107.9 . . ?
HC C01X HD 107.3 . . ?
C1 C01X H01 109.2 . . ?
C1 C01X HB 109.2 . . ?
C0AA C01X N00S 116.5(12) . . ?
C0AA C01X HC 108.2 . . ?
C0AA C01X HD 108.2 . . ?
C01V C01Z C01W 115.2(5) . . ?
C01V C01Z H0AA 108.5 . . ?
C01V C01Z HE 108.5 . . ?
C01W C01Z H0AA 108.5 . . ?
C01W C01Z HE 108.5 . . ?
H0AA C01Z HE 107.5 . . ?
C01R C1 H1A 108.2 . . ?
C01R C1 H1B 108.2 . . ?
C01X C1 C01R 116.2(5) . . ?
C01X C1 H1A 108.2 . . ?
C01X C1 H1B 108.2 . . ?
H1A C1 H1B 107.4 . . ?
C01R C0AA H0AB 103.5 . . ?
C01R C0AA H0AC 103.5 . . ?
C01X C0AA C01R 135(2) . . ?
C01X C0AA H0AB 103.5 . . ?
C01X C0AA H0AC 103.5 . . ?
H0AB C0AA H0AC 105.3 . . ?

_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 1.835
_oxdiff_exptl_absorpt_empirical_full_min 0.748
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_180715a
_database_code_depnum_ccdc_archive 'CCDC 1963370'
loop_
_audit_author_name
_audit_author_address
'xuezhi wang' 'Jinan University'
_audit_update_record             
;
2020-02-05 deposited with the CCDC.	2020-05-04 downloaded from the CCDC.
;
_audit_creation_date             2019-11-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H41.33 Cu6 N18, 3(Cl O4)'
_chemical_formula_sum            'C36 H41.33 Cl3 Cu6 N18 O12'
_chemical_formula_weight         1405.79
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNOCuCl
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'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.33780(10)
_cell_length_b                   16.3060(3)
_cell_length_c                   17.6821(3)
_cell_angle_alpha                112.780(2)
_cell_angle_beta                 93.5500(10)
_cell_angle_gamma                102.5950(10)
_cell_volume                     2390.32(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    16779
_cell_measurement_temperature    102(3)
_cell_measurement_theta_max      77.2820
_cell_measurement_theta_min      2.7170
_shelx_estimated_absorpt_T_max   0.904
_shelx_estimated_absorpt_T_min   0.904
_exptl_absorpt_coefficient_mu    5.151
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86630
_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_absorpt_special_details   ?
_exptl_crystal_colour            'clear light pink'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.953
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1409
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            29277
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.962
_diffrn_reflns_theta_min         2.747
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      102(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -54.00 -27.00   0.50    1.00    --   -0.90 -63.00-158.00   54
  2  ω     -5.00  53.00   0.50    1.00    --   -0.90  63.00 -21.00  116
  3  ω      8.00  33.00   0.50    1.00    --    0.90  63.00 -21.00   50
  4  ω     78.00 132.00   0.50   10.00    --  105.10  63.00 -21.00  108
  5  ω     74.00 118.00   0.50   10.00    --  105.10 -63.00-158.00   88
  6  ω    -32.00  38.00   0.50    1.00    --    0.90  82.00-120.00  140
  7  ω    -39.00  33.00   0.50    1.00    --    0.90 -82.00 150.00  144
  8  ω    -31.00  47.00   0.50    1.00    --    0.90  77.00-180.00  156
  9  ω     -1.00  48.00   0.50    1.00    --    0.90  77.00 120.00   98
 10  ω    -25.00  17.00   0.50    1.00    --    0.90  82.00 -90.00   84
 11  ω     16.00 138.00   0.50   10.00    --  105.10 -19.00 -30.00  244
 12  ω     26.00 138.00   0.50   10.00    --  105.10 -82.00-150.00  224
 13  ω     16.00 128.00   0.50   10.00    --  105.10 -38.00-150.00  224
 14  ω     81.00 107.00   0.50   10.00    --  105.10 -82.00 120.00   52
 15  ω     75.00 123.00   0.50   10.00    --  105.10 -82.00 -30.00   96
 16  ω     85.00 193.00   0.50   10.00    --  105.10  19.00-180.00  216
 17  ω     78.00 136.00   0.50   10.00    --  105.10 -82.00 -60.00  116
 18  ω     34.00  59.00   0.50   10.00    --  105.10 -82.00  60.00   50
 19  ω     87.00 112.00   0.50   10.00    --  105.10 -82.00  60.00   50
 20  ω     18.00 131.00   0.50   10.00    --  105.10 -77.00 150.00  226
 21  ω    143.00 186.00   0.50   10.00    --  105.10  82.00   0.00   86
 22  ω     88.00 113.00   0.50   10.00    --  105.10  82.00   0.00   50
 23  ω     84.00 109.00   0.50   10.00    --  105.10 -82.00-180.00   50
 24  ω     85.00 192.00   0.50   10.00    --  105.10  82.00 -60.00  214
 25  ω     51.00  76.00   0.50   10.00    --  105.10 -82.00 120.00   50
 26  ω     19.00 126.00   0.50   10.00    --  105.10 -82.00  30.00  214
 27  ω     43.00 127.00   0.50   10.00    --  105.10 -38.00   0.00  168
;
_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      -0.1562305000
_diffrn_orient_matrix_UB_12      0.0165853000
_diffrn_orient_matrix_UB_13      0.0002624000
_diffrn_orient_matrix_UB_21      -0.0230586000
_diffrn_orient_matrix_UB_22      -0.0328998000
_diffrn_orient_matrix_UB_23      0.0701998000
_diffrn_orient_matrix_UB_31      0.0664408000
_diffrn_orient_matrix_UB_32      0.0996152000
_diffrn_orient_matrix_UB_33      0.0651469000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8365
_reflns_number_total             9849
_reflns_odcompleteness_completeness 99.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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 (Sheldrick, 2015)'
_refine_diff_density_max         0.903
_refine_diff_density_min         -0.683
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     694
_refine_ls_number_reflns         9849
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0507
_refine_ls_restrained_S_all      1.092
_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)+(0.0921P)²+1.6905P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1417
_refine_ls_wR_factor_ref         0.1462
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H) groups
2. Others
 Fixed Sof: H021(0.66667) H02C(0.33333) H02D(0.33333) C1(0.66667) H1A(0.66667)
 H1B(0.66667) C0AA(0.5) H0AB(0.5) H0AC(0.5) C2(0.5) H2A(0.5) H2B(0.5)
 C22(0.33333) H22A(0.33333) H22B(0.33333)
3.a Secondary CH2 refined with riding coordinates:
 C01F(H01B,H01E), C01H(H01F,H01H), C01N(H01N,H01O), C01O(H01P,H01Q), C01S(H01T,
 H01U), C01U(H01W,H01X), C01X(H01,H), C01Y(H0AA,HA), C020(H02A,H02B), C021(H02C,
 H02D), C1(H1A,H1B), C0AA(H0AB,H0AC), C2(H2A,H2B), C22(H22A,H22B)
3.b Aromatic/amide H refined with riding coordinates:
 C015(H015), C016(H016), C019(H019), C01A(H01A), C01C(H01C), C01D(H01D),
 C01G(H01G), C01I(H01I), C01J(H01J), C01K(H01K), C01L(H01L), C01M(H01M),
 C01P(H01R), C01R(H01S), C01T(H01V), C01V(H01Y), C01W(H01Z), C01Z(H1AA),
 C021(H021)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Cu01 Cu 0.31550(5) 0.71701(3) 0.30723(3) 0.02591(13) Uani 1 1 d . . . . .
Cu02 Cu 0.63069(6) 0.03955(3) -0.06672(3) 0.02786(13) Uani 1 1 d . . . . .
Cu03 Cu 1.06359(6) 0.43705(3) 0.64967(3) 0.02699(13) Uani 1 1 d . . . . .
Cu04 Cu 0.90535(6) 0.18015(4) 0.29149(3) 0.03297(14) Uani 1 1 d . . . . .
Cu05 Cu 0.38099(6) 0.36831(4) 0.04353(4) 0.03392(15) Uani 1 1 d . . . . .
Cu06 Cu 0.61884(6) 0.59815(4) 0.53925(3) 0.03176(14) Uani 1 1 d . . . . .
Cl07 Cl 1.36140(10) 0.63017(6) 0.70300(6) 0.03378(19) Uani 1 1 d . . . . .
Cl08 Cl -0.00185(10) 0.23564(6) -0.00780(6) 0.03399(19) Uani 1 1 d . . . . .
Cl09 Cl 0.64427(11) 0.90718(7) 0.37738(7) 0.0445(2) Uani 1 1 d . . . . .
O00A O 0.5679(3) 0.8170(2) 0.3137(2) 0.0422(6) Uani 1 1 d . . . . .
O00B O -0.1235(3) 0.2739(2) 0.0185(2) 0.0437(7) Uani 1 1 d . . . . .
O00C O -0.0585(4) 0.13803(19) -0.05974(19) 0.0434(7) Uani 1 1 d . . . . .
O00D O 0.0783(4) 0.2818(2) -0.0532(2) 0.0469(7) Uani 1 1 d . . . . .
O00E O 1.2956(4) 0.5369(2) 0.6426(2) 0.0472(7) Uani 1 1 d . . . . .
N00F N 0.9297(3) 0.5071(2) 0.62896(19) 0.0278(6) Uani 1 1 d . . . . .
O00G O 0.0959(4) 0.2492(2) 0.06442(19) 0.0446(7) Uani 1 1 d . . . . .
N00H N 0.3149(3) 0.60496(19) 0.20790(19) 0.0261(6) Uani 1 1 d . . . . .
N00I N 1.1972(3) 0.3631(2) 0.66987(19) 0.0278(6) Uani 1 1 d . . . . .
N00J N 0.2587(3) 0.75960(19) 0.21942(19) 0.0269(6) Uani 1 1 d . . . . .
N00K N 0.7219(3) 0.07200(19) 0.04861(19) 0.0265(6) Uani 1 1 d . . . . .
N00L N 0.3895(3) 0.6796(2) 0.39261(19) 0.0286(6) Uani 1 1 d . . . . .
N00M N 1.0587(3) 0.5166(2) 0.77087(19) 0.0303(6) Uani 1 1 d . . . . .
N00N N 0.2627(4) 0.8140(2) 0.4066(2) 0.0320(6) Uani 1 1 d . . . . .
N00O N 0.5396(4) 0.1427(2) -0.0464(2) 0.0310(6) Uani 1 1 d . . . . .
N00P N 1.0289(3) 0.3408(2) 0.53518(19) 0.0289(6) Uani 1 1 d . . . . .
N00Q N 0.7624(3) 0.5738(2) 0.5998(2) 0.0314(6) Uani 1 1 d . . . . .
N00R N 0.4906(4) 0.6402(2) 0.4865(2) 0.0324(6) Uani 1 1 d . . . . .
N00S N 0.3408(3) 0.4815(2) 0.1015(2) 0.0315(6) Uani 1 1 d . . . . .
N00T N 0.9796(4) 0.2343(2) 0.4047(2) 0.0341(7) Uani 1 1 d . . . . .
O00U O 0.5458(4) 0.9660(2) 0.3925(2) 0.0575(9) Uani 1 1 d . . . . .
N00V N 0.8388(3) 0.1177(2) 0.1778(2) 0.0322(6) Uani 1 1 d . . . . .
N00W N 0.5183(3) -0.0042(2) -0.18333(19) 0.0287(6) Uani 1 1 d . . . . .
N00X N 0.4359(4) 0.2606(2) -0.0154(2) 0.0340(7) Uani 1 1 d . . . . .
O00Y O 1.2665(5) 0.6859(2) 0.7001(3) 0.0671(11) Uani 1 1 d . . . . .
O00Z O 1.4994(3) 0.6677(3) 0.6824(2) 0.0548(8) Uani 1 1 d . . . . .
N010 N 0.7192(5) -0.0687(2) -0.0913(2) 0.0477(10) Uani 1 1 d . . . . .
O011 O 0.6898(5) 0.8969(2) 0.4513(2) 0.0657(11) Uani 1 1 d . . . . .
O012 O 0.7714(4) 0.9467(3) 0.3497(3) 0.0679(11) Uani 1 1 d . . . . .
C013 C 0.9064(4) 0.5704(2) 0.7023(2) 0.0293(7) Uani 1 1 d . . . . .
O014 O 1.3836(5) 0.6340(3) 0.7841(2) 0.0725(12) Uani 1 1 d . . . . .
C015 C 0.3408(4) 0.5223(2) 0.1842(2) 0.0269(7) Uani 1 1 d . . . . .
H015 H 0.357253 0.495376 0.220564 0.032 Uiso 1 1 calc R . . . .
C016 C 1.2004(4) 0.2928(2) 0.6041(2) 0.0305(7) Uani 1 1 d . . . . .
H016 H 1.261186 0.254835 0.604837 0.037 Uiso 1 1 calc R . . . .
C017 C 0.2962(4) 0.6185(2) 0.1362(2) 0.0286(7) Uani 1 1 d . . . . .
C018 C 0.7959(4) 0.0075(2) 0.0503(2) 0.0284(7) Uani 1 1 d . . . . .
C019 C 0.8041(4) 0.6116(2) 0.6842(2) 0.0306(7) Uani 1 1 d . . . . .
H019 H 0.769178 0.657327 0.722587 0.037 Uiso 1 1 calc R . . . .
C01A C 0.8417(4) 0.5119(2) 0.5701(2) 0.0294(7) Uani 1 1 d . . . . .
H01A H 0.835457 0.476115 0.513721 0.035 Uiso 1 1 calc R . . . .
C01B C 0.4481(4) 0.1301(2) -0.1157(2) 0.0300(7) Uani 1 1 d . . . . .
C01C C 0.8664(4) 0.0354(2) 0.1293(2) 0.0304(7) Uani 1 1 d . . . . .
H01C H 0.923236 0.004108 0.147238 0.037 Uiso 1 1 calc R . . . .
C01D C 0.9807(4) 0.5741(2) 0.7779(2) 0.0319(7) Uani 1 1 d . . . . .
H01D H 0.972412 0.616430 0.829721 0.038 Uiso 1 1 calc R . . . .
C01E C 1.1059(4) 0.2756(2) 0.5294(2) 0.0281(7) Uani 1 1 d . . . . .
C01F C 1.3027(4) 0.3895(2) 0.7453(2) 0.0297(7) Uani 1 1 d . . . . .
H01B H 1.353341 0.454455 0.765538 0.036 Uiso 1 1 calc R . . . .
H01E H 1.377011 0.355097 0.731426 0.036 Uiso 1 1 calc R . . . .
C01G C 0.2674(4) 0.7050(2) 0.1461(2) 0.0284(7) Uani 1 1 d . . . . .
H01G H 0.255763 0.720430 0.101107 0.034 Uiso 1 1 calc R . . . .
C01H C 1.2306(4) 0.3724(2) 0.8147(2) 0.0314(7) Uani 1 1 d . . . . .
H01F H 1.306023 0.396889 0.863725 0.038 Uiso 1 1 calc R . . . .
H01H H 1.196177 0.306393 0.797922 0.038 Uiso 1 1 calc R . . . .
C01I C 0.3853(4) 0.2031(2) -0.0967(2) 0.0321(7) Uani 1 1 d . . . . .
H01I H 0.319733 0.211544 -0.133022 0.038 Uiso 1 1 calc R . . . .
C01J C 0.4602(4) 0.6229(2) 0.4056(2) 0.0280(7) Uani 1 1 d . . . . .
H01J H 0.486051 0.575930 0.363140 0.034 Uiso 1 1 calc R . . . .
C01K C 0.4388(4) 0.0488(3) -0.1888(2) 0.0310(7) Uani 1 1 d . . . . .
H01K H 0.377915 0.035079 -0.238135 0.037 Uiso 1 1 calc R . . . .
C01L C 0.9563(4) 0.3135(2) 0.4595(2) 0.0296(7) Uani 1 1 d . . . . .
H01L H 0.895547 0.345335 0.445377 0.036 Uiso 1 1 calc R . . . .
C01M C 0.7525(4) 0.1363(2) 0.1265(2) 0.0294(7) Uani 1 1 d . . . . .
H01M H 0.717517 0.188849 0.143412 0.035 Uiso 1 1 calc R . . . .
C01N C 0.0550(4) 0.8418(3) 0.3365(3) 0.0355(8) Uani 1 1 d . . . . .
H01N H -0.029392 0.864701 0.355977 0.043 Uiso 1 1 calc R . . . .
H01O H 0.025929 0.775419 0.318604 0.043 Uiso 1 1 calc R . . . .
C01O C 0.2376(4) 0.8504(2) 0.2342(2) 0.0303(7) Uani 1 1 d . . . . .
H01P H 0.244351 0.860037 0.183568 0.036 Uiso 1 1 calc R . . . .
H01Q H 0.317424 0.897116 0.276739 0.036 Uiso 1 1 calc R . . . .
C01P C 0.5300(5) 0.2216(3) 0.0126(3) 0.0371(8) Uani 1 1 d . . . . .
H01R H 0.581642 0.247099 0.066631 0.044 Uiso 1 1 calc R . . . .
C01Q C 0.3732(5) 0.7379(3) 0.4706(2) 0.0348(8) Uani 1 1 d . . . . .
C01R C 0.3134(4) 0.5426(2) 0.0708(2) 0.0322(7) Uani 1 1 d . . . . .
H01S H 0.307389 0.534387 0.015496 0.039 Uiso 1 1 calc R . . . .
C01S C 1.0996(4) 0.4145(3) 0.8386(2) 0.0332(7) Uani 1 1 d . . . . .
H01T H 1.012698 0.376333 0.796862 0.040 Uiso 1 1 calc R . . . .
H01U H 1.078169 0.412616 0.891015 0.040 Uiso 1 1 calc R . . . .
C01T C 1.0754(4) 0.2106(3) 0.4492(3) 0.0340(8) Uani 1 1 d . . . . .
H01V H 1.113134 0.159322 0.428623 0.041 Uiso 1 1 calc R . . . .
C01U C 0.1827(5) 0.8828(3) 0.4089(3) 0.0355(8) Uani 1 1 d . . . . .
H01W H 0.250602 0.935479 0.406134 0.043 Uiso 1 1 calc R . . . .
H01X H 0.144250 0.904017 0.460841 0.043 Uiso 1 1 calc R . . . .
C01V C 0.4323(5) 0.7120(3) 0.5274(3) 0.0401(9) Uani 1 1 d . . . . .
H01Y H 0.432816 0.738703 0.584422 0.048 Uiso 1 1 calc R . . . .
C01W C 0.3009(5) 0.8082(3) 0.4744(3) 0.0379(9) Uani 1 1 d . . . . .
H01Z H 0.282492 0.848277 0.524698 0.045 Uiso 1 1 calc R . . . .
C01X C 0.0888(4) 0.8627(2) 0.2614(3) 0.0328(8) Uani 1 1 d . . . . .
H01 H 0.010054 0.822964 0.214916 0.039 Uiso 1 1 calc R . . . .
H H 0.086589 0.925848 0.274195 0.039 Uiso 1 1 calc R . . . .
C01Y C 1.1244(5) 0.5132(3) 0.8472(2) 0.0348(8) Uani 1 1 d . . . . .
H0AA H 1.080196 0.547298 0.893577 0.042 Uiso 1 1 calc R . . . .
HA H 1.230344 0.542532 0.858992 0.042 Uiso 1 1 calc R . . . .
C01Z C 0.7904(5) -0.0669(3) -0.0271(3) 0.0413(9) Uani 1 1 d . . . . .
H1AA H 0.837398 -0.112672 -0.030455 0.050 Uiso 1 1 calc R . . . .
C020 C 0.5100(6) -0.0885(3) -0.2568(3) 0.0525(12) Uani 1 1 d . . . . .
H02A H 0.441727 -0.091398 -0.301984 0.063 Uiso 1 1 calc R . . . .
H02B H 0.469308 -0.141233 -0.244632 0.063 Uiso 1 1 calc R . . . .
C021 C 0.6550(7) -0.0956(4) -0.2848(4) 0.0696(19) Uani 1 1 d . . . . .
H021 H 0.661123 -0.109364 -0.340463 0.084 Uiso 0.6667 1 calc R . P A 1
H02C H 0.722834 -0.034955 -0.267656 0.084 Uiso 0.3333 1 calc R . P B 2
H02D H 0.642426 -0.127845 -0.344736 0.084 Uiso 0.3333 1 calc R . P B 2
C1 C 0.7795(7) -0.0828(4) -0.2330(4) 0.0339(12) Uani 0.6667 1 d . . P C 1
H1A H 0.820822 -0.017197 -0.200484 0.041 Uiso 0.6667 1 calc R . P C 1
H1B H 0.852430 -0.105533 -0.266436 0.041 Uiso 0.6667 1 calc R . P C 1
C0AA C 0.7552(7) -0.1303(4) -0.1734(4) 0.0184(11) Uani 0.5 1 d . . P C 1
H0AB H 0.674248 -0.185942 -0.199561 0.022 Uiso 0.5 1 calc R . P C 1
H0AC H 0.844231 -0.148208 -0.162672 0.022 Uiso 0.5 1 calc R . P C 1
C2 C 0.6494(12) -0.1647(6) -0.1662(6) 0.051(2) Uani 0.5 1 d . . P C 2
H2A H 0.671402 -0.214248 -0.154107 0.061 Uiso 0.5 1 calc R . P C 2
H2B H 0.542323 -0.176132 -0.178317 0.061 Uiso 0.5 1 calc R . P C 2
C22 C 0.7195(12) -0.1574(7) -0.2362(7) 0.029(2) Uani 0.3333 1 d . . P C 2
H22A H 0.708344 -0.219310 -0.277722 0.034 Uiso 0.3333 1 calc R . P C 2
H22B H 0.825163 -0.129516 -0.216308 0.034 Uiso 0.3333 1 calc R . P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Cu01 N00H 1.983(3) . ?
Cu01 N00J 2.017(3) . ?
Cu01 N00L 1.974(3) . ?
Cu01 N00N 2.032(3) . ?
Cu02 N00K 1.979(3) . ?
Cu02 N00O 1.969(3) . ?
Cu02 N00W 2.032(3) . ?
Cu02 N010 2.019(3) . ?
Cu03 N00F 1.973(3) . ?
Cu03 N00I 2.017(3) . ?
Cu03 N00M 2.040(3) . ?
Cu03 N00P 1.976(3) . ?
Cu04 N00T 1.859(3) . ?
Cu04 N00V 1.856(3) . ?
Cu05 N00S 1.866(3) . ?
Cu05 N00X 1.863(3) . ?
Cu06 N00Q 1.867(3) . ?
Cu06 N00R 1.869(3) . ?
Cl07 O00E 1.443(3) . ?
Cl07 O00Y 1.413(4) . ?
Cl07 O00Z 1.434(3) . ?
Cl07 O014 1.411(4) . ?
Cl08 O00B 1.430(3) . ?
Cl08 O00C 1.448(3) . ?
Cl08 O00D 1.439(3) . ?
Cl08 O00G 1.435(3) . ?
Cl09 O00A 1.449(3) . ?
Cl09 O00U 1.433(3) . ?
Cl09 O011 1.432(4) . ?
Cl09 O012 1.431(4) . ?
N00F C013 1.375(5) . ?
N00F C01A 1.323(5) . ?
N00H C015 1.331(4) . ?
N00H C017 1.376(5) . ?
N00I C016 1.287(5) . ?
N00I C01F 1.464(4) . ?
N00J C01G 1.277(5) . ?
N00J C01O 1.460(4) . ?
N00K C018 1.387(4) . ?
N00K C01M 1.334(5) . ?
N00L C01J 1.325(4) . ?
N00L C01Q 1.379(5) . ?
N00M C01D 1.281(5) . ?
N00M C01Y 1.474(5) . ?
N00N C01U 1.467(4) . ?
N00N C01W 1.273(5) . ?
N00O C01B 1.369(5) . ?
N00O C01P 1.331(5) . ?
N00P C01E 1.384(4) . ?
N00P C01L 1.320(5) . ?
N00Q C019 1.367(5) . ?
N00Q C01A 1.344(5) . ?
N00R C01J 1.344(5) . ?
N00R C01V 1.364(5) . ?
N00S C015 1.352(5) . ?
N00S C01R 1.366(5) . ?
N00T C01L 1.355(5) . ?
N00T C01T 1.367(5) . ?
N00V C01C 1.375(5) . ?
N00V C01M 1.341(5) . ?
N00W C01K 1.282(5) . ?
N00W C020 1.464(5) . ?
N00X C01I 1.359(5) . ?
N00X C01P 1.363(5) . ?
N010 C01Z 1.266(5) . ?
N010 C0AA 1.519(7) . ?
N010 C2 1.573(9) . ?
C013 C019 1.369(5) . ?
C013 C01D 1.441(5) . ?
C016 C01E 1.436(5) . ?
C017 C01G 1.438(5) . ?
C017 C01R 1.377(5) . ?
C018 C01C 1.362(5) . ?
C018 C01Z 1.424(5) . ?
C01B C01I 1.375(5) . ?
C01B C01K 1.429(5) . ?
C01E C01T 1.367(5) . ?
C01F C01H 1.523(5) . ?
C01H C01S 1.532(5) . ?
C01N C01U 1.519(6) . ?
C01N C01X 1.528(6) . ?
C01O C01X 1.528(5) . ?
C01Q C01V 1.362(6) . ?
C01Q C01W 1.435(5) . ?
C01S C01Y 1.521(5) . ?
C020 C021 1.483(7) . ?
C021 C1 1.359(10) . ?
C021 C22 1.729(12) . ?
C1 C0AA 1.533(8) . ?
C2 C22 1.468(16) . ?

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
N00H Cu01 N00J 81.86(12) . . ?
N00H Cu01 N00N 165.60(13) . . ?
N00J Cu01 N00N 98.73(12) . . ?
N00L Cu01 N00H 97.89(12) . . ?
N00L Cu01 N00J 174.98(12) . . ?
N00L Cu01 N00N 82.77(13) . . ?
N00K Cu02 N00W 173.54(12) . . ?
N00K Cu02 N010 82.56(13) . . ?
N00O Cu02 N00K 99.28(12) . . ?
N00O Cu02 N00W 81.93(12) . . ?
N00O Cu02 N010 178.03(15) . . ?
N010 Cu02 N00W 96.16(13) . . ?
N00F Cu03 N00I 178.88(12) . . ?
N00F Cu03 N00M 82.57(12) . . ?
N00F Cu03 N00P 97.15(12) . . ?
N00I Cu03 N00M 97.88(12) . . ?
N00P Cu03 N00I 82.19(12) . . ?
N00P Cu03 N00M 167.01(13) . . ?
N00V Cu04 N00T 174.93(14) . . ?
N00X Cu05 N00S 175.31(15) . . ?
N00Q Cu06 N00R 171.79(14) . . ?
O00Y Cl07 O00E 109.2(2) . . ?
O00Y Cl07 O00Z 106.6(3) . . ?
O00Z Cl07 O00E 110.2(2) . . ?
O014 Cl07 O00E 111.2(2) . . ?
O014 Cl07 O00Y 109.2(3) . . ?
O014 Cl07 O00Z 110.3(2) . . ?
O00B Cl08 O00C 109.24(19) . . ?
O00B Cl08 O00D 109.56(19) . . ?
O00B Cl08 O00G 108.70(18) . . ?
O00D Cl08 O00C 110.24(19) . . ?
O00G Cl08 O00C 109.87(18) . . ?
O00G Cl08 O00D 109.2(2) . . ?
O00U Cl09 O00A 109.22(19) . . ?
O011 Cl09 O00A 108.5(2) . . ?
O011 Cl09 O00U 110.7(2) . . ?
O012 Cl09 O00A 109.7(2) . . ?
O012 Cl09 O00U 108.7(2) . . ?
O012 Cl09 O011 110.0(3) . . ?
C013 N00F Cu03 111.2(2) . . ?
C01A N00F Cu03 143.4(3) . . ?
C01A N00F C013 105.1(3) . . ?
C015 N00H Cu01 143.0(3) . . ?
C015 N00H C017 105.3(3) . . ?
C017 N00H Cu01 111.2(2) . . ?
C016 N00I Cu03 113.3(2) . . ?
C016 N00I C01F 119.2(3) . . ?
C01F N00I Cu03 126.8(2) . . ?
C01G N00J Cu01 113.2(2) . . ?
C01G N00J C01O 119.6(3) . . ?
C01O N00J Cu01 126.2(2) . . ?
C018 N00K Cu02 110.1(2) . . ?
C01M N00K Cu02 144.9(2) . . ?
C01M N00K C018 104.7(3) . . ?
C01J N00L Cu01 144.0(3) . . ?
C01J N00L C01Q 105.1(3) . . ?
C01Q N00L Cu01 110.6(2) . . ?
C01D N00M Cu03 112.2(3) . . ?
C01D N00M C01Y 118.3(3) . . ?
C01Y N00M Cu03 129.4(2) . . ?
C01U N00N Cu01 129.2(3) . . ?
C01W N00N Cu01 112.2(2) . . ?
C01W N00N C01U 118.5(3) . . ?
C01B N00O Cu02 111.7(2) . . ?
C01P N00O Cu02 142.7(3) . . ?
C01P N00O C01B 105.6(3) . . ?
C01E N00P Cu03 111.6(2) . . ?
C01L N00P Cu03 143.2(3) . . ?
C01L N00P C01E 105.2(3) . . ?
C019 N00Q Cu06 127.5(3) . . ?
C01A N00Q Cu06 127.3(3) . . ?
C01A N00Q C019 105.1(3) . . ?
C01J N00R Cu06 129.7(3) . . ?
C01J N00R C01V 105.2(3) . . ?
C01V N00R Cu06 123.8(3) . . ?
C015 N00S Cu05 126.6(2) . . ?
C015 N00S C01R 105.6(3) . . ?
C01R N00S Cu05 127.7(3) . . ?
C01L N00T Cu04 124.6(3) . . ?
C01L N00T C01T 105.4(3) . . ?
C01T N00T Cu04 129.8(3) . . ?
C01C N00V Cu04 123.9(3) . . ?
C01M N00V Cu04 130.7(3) . . ?
C01M N00V C01C 105.4(3) . . ?
C01K N00W Cu02 112.8(3) . . ?
C01K N00W C020 118.3(3) . . ?
C020 N00W Cu02 128.8(3) . . ?
C01I N00X Cu05 126.0(3) . . ?
C01I N00X C01P 105.5(3) . . ?
C01P N00X Cu05 128.5(3) . . ?
C01Z N010 Cu02 112.9(3) . . ?
C01Z N010 C0AA 115.1(4) . . ?
C01Z N010 C2 118.4(5) . . ?
C0AA N010 Cu02 128.7(3) . . ?
C2 N010 Cu02 122.7(4) . . ?
N00F C013 C01D 116.7(3) . . ?
C019 C013 N00F 108.4(3) . . ?
C019 C013 C01D 134.7(3) . . ?
N00H C015 N00S 112.7(3) . . ?
N00I C016 C01E 117.0(3) . . ?
N00H C017 C01G 115.8(3) . . ?
N00H C017 C01R 108.5(3) . . ?
C01R C017 C01G 135.7(4) . . ?
N00K C018 C01Z 116.7(3) . . ?
C01C C018 N00K 108.6(3) . . ?
C01C C018 C01Z 134.6(3) . . ?
N00Q C019 C013 108.1(3) . . ?
N00F C01A N00Q 113.3(3) . . ?
N00O C01B C01I 108.7(3) . . ?
N00O C01B C01K 116.5(3) . . ?
C01I C01B C01K 134.8(4) . . ?
C018 C01C N00V 108.1(3) . . ?
N00M C01D C013 117.4(3) . . ?
N00P C01E C016 115.7(3) . . ?
C01T C01E N00P 108.6(3) . . ?
C01T C01E C016 135.6(3) . . ?
N00I C01F C01H 113.7(3) . . ?
N00J C01G C017 117.1(3) . . ?
C01F C01H C01S 115.6(3) . . ?
N00X C01I C01B 108.1(3) . . ?
N00L C01J N00R 112.9(3) . . ?
N00W C01K C01B 116.9(3) . . ?
N00P C01L N00T 112.9(3) . . ?
N00K C01M N00V 113.2(3) . . ?
C01U C01N C01X 115.0(3) . . ?
N00J C01O C01X 113.4(3) . . ?
N00O C01P N00X 112.1(4) . . ?
N00L C01Q C01W 116.6(3) . . ?
C01V C01Q N00L 108.2(3) . . ?
C01V C01Q C01W 135.1(4) . . ?
N00S C01R C017 107.9(3) . . ?
C01Y C01S C01H 114.9(3) . . ?
C01E C01T N00T 108.0(3) . . ?
N00N C01U C01N 110.6(3) . . ?
C01Q C01V N00R 108.4(3) . . ?
N00N C01W C01Q 117.8(3) . . ?
C01O C01X C01N 115.5(3) . . ?
N00M C01Y C01S 111.4(3) . . ?
N010 C01Z C018 117.7(3) . . ?
N00W C020 C021 114.0(5) . . ?
C020 C021 C22 103.8(5) . . ?
C1 C021 C020 123.3(6) . . ?
C021 C1 C0AA 114.8(5) . . ?
N010 C0AA C1 112.4(4) . . ?
C22 C2 N010 104.5(8) . . ?
C2 C22 C021 117.5(7) . . ?

_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 1.871
_oxdiff_exptl_absorpt_empirical_full_min 0.737
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 1974814'
loop_
_audit_author_name
_audit_author_address
'xuezhi wang' 'Jinan University'
_audit_update_record             
;
2020-02-05 deposited with the CCDC.	2020-05-04 downloaded from the CCDC.
;
_audit_creation_date             2020-02-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.4794(6)
_cell_length_b                   15.6237(8)
_cell_length_c                   17.3463(6)
_cell_angle_alpha                109.865(4)
_cell_angle_beta                 96.933(4)
_cell_angle_gamma                102.870(5)
_cell_volume                     2300.8(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11000
_cell_measurement_temperature    100.01(13)
_cell_measurement_theta_max      75.8960
_cell_measurement_theta_min      3.2890
_shelx_estimated_absorpt_T_max   0.792
_shelx_estimated_absorpt_T_min   0.792
_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_absorpt_special_details   ?
_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_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(13)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_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_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8051
_reflns_number_total             9200
_reflns_odcompleteness_completeness 99.30
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         2.990
_refine_diff_density_min         -1.910
_refine_diff_density_rms         0.241
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0767
_refine_ls_restrained_S_all      1.109
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 . ?

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 . . ?

_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
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4
_database_code_depnum_ccdc_archive 'CCDC 1974815'
loop_
_audit_author_name
_audit_author_address
'xuezhi wang' 'Jinan University'
_audit_update_record             
;
2020-02-05 deposited with the CCDC.	2020-05-04 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H36 Ag3 Cu3 N21 O9'
_chemical_formula_weight         1385.06
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.5892(3)
_cell_length_b                   14.4378(3)
_cell_length_c                   17.4445(3)
_cell_angle_alpha                106.568(2)
_cell_angle_beta                 94.899(2)
_cell_angle_gamma                107.855(2)
_cell_volume                     2163.47(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.00(13)
_cell_measurement_reflns_used    9109
_cell_measurement_theta_min      3.3750
_cell_measurement_theta_max      75.0650
_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.126
_exptl_crystal_F_000             1362
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.020
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    12.976
_shelx_estimated_absorpt_T_min   0.781
_shelx_estimated_absorpt_T_max   0.781
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.62869
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100.00(13)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10
_diffrn_reflns_number            20290
_diffrn_reflns_av_unetI/netI     0.0597
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.405
_diffrn_reflns_theta_max         78.028
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             8817
_reflns_number_gt                7828
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1276P)²+4.6755P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8817
_refine_ls_number_parameters     616
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0694
_refine_ls_wR_factor_ref         0.2015
_refine_ls_wR_factor_gt          0.1968
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_restrained_S_all      1.142
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
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 0.03104(6) 0.53040(3) 0.41606(3) 0.03373(16) Uani 1 1 d . . . . .
Ag02 Ag 0.36160(6) 0.82633(4) 0.91734(3) 0.03478(16) Uani 1 1 d . . . . .
Ag03 Ag 0.65758(6) 0.36392(4) 0.65627(3) 0.03927(17) Uani 1 1 d . . . . .
Cu04 Cu 0.06698(11) 0.94928(7) 0.65135(6) 0.0278(2) Uani 1 1 d . . . . .
Cu05 Cu 0.71463(11) 0.57661(7) 1.02508(6) 0.0281(2) Uani 1 1 d . . . . .
Cu06 Cu 0.34880(12) 0.21668(8) 0.29310(6) 0.0344(3) Uani 1 1 d . . . . .
O007 O 0.9464(5) 0.7162(3) 1.0639(3) 0.0286(9) Uani 1 1 d . . . . .
O008 O 0.2967(5) 1.0383(3) 0.6155(3) 0.0307(9) Uani 1 1 d . . . . .
O009 O 0.3504(6) 1.2061(4) 0.6608(3) 0.0372(11) Uani 1 1 d . . . . .
O00A O 0.9139(7) 0.8319(4) 1.0130(3) 0.0398(12) Uani 1 1 d . . . . .
N00B N 0.0761(6) 1.0793(4) 0.7333(3) 0.0266(10) Uani 1 1 d . . . . .
N00C N 0.5955(6) 0.6613(4) 1.0055(3) 0.0283(11) Uani 1 1 d . . . . .
N00D N 0.0218(6) 0.8128(4) 0.5705(3) 0.0300(11) Uani 1 1 d . . . . .
N00E N 0.1728(6) 0.9326(4) 0.7466(3) 0.0267(10) Uani 1 1 d . . . . .
N00F N 0.1098(7) 0.4195(4) 0.3476(4) 0.0337(12) Uani 1 1 d . . . . .
N00G N 0.6630(6) 0.6145(4) 1.1357(3) 0.0279(11) Uani 1 1 d . . . . .
O00H O 0.5413(7) 0.3150(5) 0.2460(4) 0.0478(13) Uani 1 1 d . . . . .
N00I N 0.5799(7) 0.2898(5) 0.5311(4) 0.0376(13) Uani 1 1 d . . . . .
N00J N 0.7265(7) 0.4243(5) 0.7825(4) 0.0353(12) Uani 1 1 d . . . . .
N00K N 0.7384(6) 0.5123(4) 0.9121(4) 0.0298(11) Uani 1 1 d . . . . .
N00L N -0.1002(6) 0.9536(4) 0.5756(3) 0.0293(11) Uani 1 1 d . . . . .
N00M N -0.0197(7) 0.6571(4) 0.4822(4) 0.0331(12) Uani 1 1 d . . . . .
N00N N 0.4131(6) 0.0932(4) 0.2709(4) 0.0315(12) Uani 1 1 d . . . . .
N00O N 0.4635(7) 0.2517(5) 0.4042(4) 0.0383(14) Uani 1 1 d . . . . .
N00P N 0.2357(6) 0.3108(4) 0.3165(4) 0.0340(12) Uani 1 1 d . . . . .
N00Q N 0.8047(6) 0.4784(4) 1.0491(3) 0.0308(12) Uani 1 1 d . . . . .
N00R N 0.4755(6) 0.7628(4) 0.9821(4) 0.0312(12) Uani 1 1 d . . . . .
O00S O 0.6137(8) 0.4636(4) 0.3395(5) 0.0588(17) Uani 1 1 d . . . . .
N00T N 0.2652(6) 0.8985(4) 0.8526(4) 0.0308(11) Uani 1 1 d . . . . .
N00U N 0.2106(7) 0.1585(4) 0.1844(4) 0.0333(12) Uani 1 1 d . . . . .
O00V O 1.0641(8) 0.7543(6) 0.9690(4) 0.0572(17) Uani 1 1 d . . . . .
N00W N 0.9775(8) 0.7687(4) 1.0154(4) 0.0378(13) Uani 1 1 d . . . . .
N00X N 0.3888(11) 1.1285(6) 0.6579(8) 0.089(2) Uani 1 1 d . U . . .
C00Y C 0.5892(7) 0.6767(5) 1.1462(4) 0.0291(13) Uani 1 1 d . . . . .
H00Y H 0.561565 0.701533 1.195717 0.035 Uiso 1 1 calc R U . . .
N00Z N 0.6404(8) 0.3861(5) 0.3038(4) 0.0425(15) Uani 1 1 d . . . . .
C010 C 0.5521(8) 0.7055(5) 1.0771(4) 0.0297(13) Uani 1 1 d . . . . .
C011 C 0.1839(7) 1.0103(4) 0.8167(4) 0.0256(12) Uani 1 1 d . . . . .
C012 C -0.1688(8) 0.8660(5) 0.5181(4) 0.0320(13) Uani 1 1 d . . . . .
H012 H -0.255686 0.854331 0.483069 0.038 Uiso 1 1 calc R U . . .
C013 C -0.1020(8) 0.7888(5) 0.5123(4) 0.0322(14) Uani 1 1 d . . . . .
O014 O 0.7592(7) 0.3749(6) 0.3234(5) 0.069(2) Uani 1 1 d . . . . .
C015 C 0.2394(8) 0.9889(5) 0.8825(4) 0.0316(13) Uani 1 1 d . . . . .
H015 H 0.256342 1.028618 0.936977 0.038 Uiso 1 1 calc R U . . .
C016 C 0.1329(7) 1.0912(5) 0.8068(4) 0.0282(13) Uani 1 1 d . . . . .
H016 H 0.140508 1.148394 0.850618 0.034 Uiso 1 1 calc R U . . .
C017 C 0.2222(7) 0.8675(5) 0.7713(4) 0.0293(13) Uani 1 1 d . . . . .
H017 H 0.226645 0.806884 0.736126 0.035 Uiso 1 1 calc R U . . .
C018 C 0.0664(8) 0.7314(5) 0.5495(4) 0.0306(13) Uani 1 1 d . . . . .
H018 H 0.148658 0.727019 0.578694 0.037 Uiso 1 1 calc R U . . .
C019 C 0.4788(8) 0.7685(5) 1.0623(4) 0.0326(14) Uani 1 1 d . . . . .
H019 H 0.438701 0.807988 1.099730 0.039 Uiso 1 1 calc R U . . .
C01A C 0.1285(8) 0.2892(5) 0.2488(4) 0.0309(13) Uani 1 1 d . . . . .
C01B C 0.7904(8) 0.4311(5) 0.9097(4) 0.0322(14) Uani 1 1 d . . . . .
C01C C 0.1195(7) 0.2059(5) 0.1799(4) 0.0299(13) Uani 1 1 d . . . . .
H01C H 0.049478 0.186292 0.132695 0.036 Uiso 1 1 calc R U . . .
C01D C 0.0180(8) 1.1565(5) 0.7171(5) 0.0329(14) Uani 1 1 d . . . . .
H01A H 0.081444 1.192787 0.686798 0.040 Uiso 1 1 calc R U . . .
H01B H 0.019877 1.206483 0.768326 0.040 Uiso 1 1 calc R U . . .
C01E C 0.5477(8) 0.6981(5) 0.9515(4) 0.0309(13) Uani 1 1 d . . . . .
H01E H 0.562375 0.681059 0.897968 0.037 Uiso 1 1 calc R U . . .
C01F C 0.2185(8) 0.3887(5) 0.3727(4) 0.0305(13) Uani 1 1 d . . . . .
H01F H 0.276753 0.419179 0.424705 0.037 Uiso 1 1 calc R U . . .
C01G C -0.1282(8) 0.6926(5) 0.4576(4) 0.0319(14) Uani 1 1 d . . . . .
H01G H -0.204999 0.657807 0.412312 0.038 Uiso 1 1 calc R U . . .
C01H C 0.7002(8) 0.5774(5) 1.2022(4) 0.0328(14) Uani 1 1 d . . . . .
H01D H 0.621580 0.513802 1.197572 0.039 Uiso 1 1 calc R U . . .
H01H H 0.706670 0.627946 1.254056 0.039 Uiso 1 1 calc R U . . .
C01I C 0.7802(8) 0.3782(6) 0.8306(5) 0.0361(15) Uani 1 1 d . . . . .
H01I H 0.805744 0.319646 0.811836 0.043 Uiso 1 1 calc R U . . .
C01J C 0.5152(8) 0.1729(5) 0.4086(5) 0.0349(14) Uani 1 1 d . . . . .
C01K C 0.0529(7) 0.3570(5) 0.2696(4) 0.0284(12) Uani 1 1 d . . . . .
H01K H -0.024816 0.359556 0.235506 0.034 Uiso 1 1 calc R U . . .
C01L C -0.1541(8) 1.0402(5) 0.5820(4) 0.0333(14) Uani 1 1 d . . . . .
H01J H -0.258091 1.013191 0.555499 0.040 Uiso 1 1 calc R U . . .
H01L H -0.098119 1.082977 0.553223 0.040 Uiso 1 1 calc R U . . .
C01M C -0.1394(8) 1.1062(5) 0.6691(4) 0.0309(13) Uani 1 1 d . . . . .
H01M H -0.180579 1.159626 0.668624 0.037 Uiso 1 1 calc R U . . .
H01N H -0.198881 1.063707 0.696962 0.037 Uiso 1 1 calc R U . . .
C01N C 0.8282(8) 0.4176(5) 0.9861(5) 0.0339(14) Uani 1 1 d . . . . .
H01O H 0.867849 0.367438 0.989788 0.041 Uiso 1 1 calc R U . . .
C01O C 0.7042(8) 0.5051(5) 0.8351(4) 0.0326(13) Uani 1 1 d . . . . .
H01P H 0.668513 0.550899 0.818765 0.039 Uiso 1 1 calc R U . . .
C01P C 0.3862(8) 0.0120(5) 0.1926(5) 0.0353(15) Uani 1 1 d . . . . .
H01Q H 0.392176 -0.049679 0.202327 0.042 Uiso 1 1 calc R U . . .
H01R H 0.463567 0.033994 0.162617 0.042 Uiso 1 1 calc R U . . .
C01Q C 0.5869(9) 0.1979(6) 0.4866(5) 0.0396(16) Uani 1 1 d . . . . .
H01S H 0.632713 0.158641 0.505950 0.048 Uiso 1 1 calc R U . . .
C01R C 0.4891(8) 0.0908(5) 0.3341(5) 0.0349(14) Uani 1 1 d . . . . .
H01T H 0.525752 0.037579 0.331556 0.042 Uiso 1 1 calc R U . . .
C01S C 0.5065(9) 0.3189(6) 0.4786(5) 0.0429(18) Uani 1 1 d . . . . .
H01U H 0.487790 0.380523 0.493278 0.051 Uiso 1 1 calc R U . . .
C01T C 0.8495(8) 0.5586(5) 1.1995(5) 0.0369(15) Uani 1 1 d . . . . .
H01V H 0.923888 0.619101 1.195310 0.044 Uiso 1 1 calc R U . . .
H01W H 0.881914 0.549642 1.250272 0.044 Uiso 1 1 calc R U . . .
C01U C 0.8416(8) 0.4662(5) 1.1300(4) 0.0347(15) Uani 1 1 d . . . . .
H01X H 0.936858 0.455776 1.134454 0.042 Uiso 1 1 calc R U . . .
H01Y H 0.766299 0.405537 1.133360 0.042 Uiso 1 1 calc R U . . .
C01V C 0.2116(9) 0.0720(5) 0.1163(5) 0.0388(16) Uani 1 1 d . . . . .
H01Z H 0.289675 0.096900 0.087706 0.047 Uiso 1 1 calc R U . . .
H H 0.117046 0.044928 0.078646 0.047 Uiso 1 1 calc R U . . .
C01X C 0.2360(10) -0.0132(7) 0.1417(6) 0.0491(19) Uani 1 1 d . . . . .
H01 H 0.221738 -0.070887 0.092921 0.059 Uiso 1 1 calc R U . . .
HA H 0.159711 -0.035729 0.172077 0.059 Uiso 1 1 calc R U . . .
O1 O 0.5013(9) 1.1422(5) 0.7003(6) 0.089(2) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 N00M 2.087(5) . ?
Ag01 N00F 2.090(6) . ?
Ag01 Ag01 3.3383(10) 2_566 ?
Ag02 N00T 2.073(5) . ?
Ag02 N00R 2.075(6) . ?
Ag03 N00J 2.086(6) . ?
Ag03 N00I 2.090(6) . ?
Cu04 N00D 1.962(5) . ?
Cu04 N00B 1.981(5) . ?
Cu04 N00E 1.985(6) . ?
Cu04 N00L 2.017(6) . ?
Cu04 O008 2.420(5) . ?
Cu05 N00C 1.986(5) . ?
Cu05 N00Q 1.990(5) . ?
Cu05 N00K 1.990(6) . ?
Cu05 N00G 1.999(6) . ?
Cu05 O007 2.383(5) . ?
Cu06 N00P 1.963(6) . ?
Cu06 N00O 1.990(6) . ?
Cu06 N00N 2.008(6) . ?
Cu06 N00U 2.009(6) . ?
Cu06 O00H 2.327(6) . ?
O007 N00W 1.284(8) . ?
O008 N00X 1.288(9) . ?
O009 N00X 1.271(9) . ?
O00A N00W 1.251(8) . ?
N00B C016 1.291(9) . ?
N00B C01D 1.471(7) . ?
N00C C01E 1.319(9) . ?
N00C C010 1.392(9) . ?
N00D C018 1.336(8) . ?
N00D C013 1.380(9) . ?
N00E C017 1.328(8) . ?
N00E C011 1.374(8) . ?
N00F C01F 1.338(9) . ?
N00F C01K 1.355(9) . ?
N00G C00Y 1.288(8) . ?
N00G C01H 1.469(8) . ?
O00H N00Z 1.273(9) . ?
N00I C01S 1.342(10) . ?
N00I C01Q 1.358(9) . ?
N00J C01O 1.350(9) . ?
N00J C01I 1.366(10) . ?
N00K C01O 1.323(9) . ?
N00K C01B 1.399(8) . ?
N00L C012 1.300(9) . ?
N00L C01L 1.472(8) . ?
N00M C018 1.336(9) . ?
N00M C01G 1.381(9) . ?
N00N C01R 1.284(9) . ?
N00N C01P 1.466(9) . ?
N00O C01S 1.319(10) . ?
N00O C01J 1.390(9) . ?
N00P C01F 1.329(9) . ?
N00P C01A 1.390(8) . ?
N00Q C01N 1.281(9) . ?
N00Q C01U 1.498(9) . ?
N00R C01E 1.347(9) . ?
N00R C019 1.374(9) . ?
O00S N00Z 1.229(9) . ?
N00T C017 1.344(9) . ?
N00T C015 1.367(9) . ?
N00U C01C 1.274(9) . ?
N00U C01V 1.460(9) . ?
O00V N00W 1.229(9) . ?
N00X O1 1.183(11) . ?
C00Y C010 1.434(9) . ?
C00Y H00Y 0.9300 . ?
N00Z O014 1.232(10) . ?
C010 C019 1.372(9) . ?
C011 C015 1.376(9) . ?
C011 C016 1.444(8) . ?
C012 C013 1.431(9) . ?
C012 H012 0.9300 . ?
C013 C01G 1.376(9) . ?
C015 H015 0.9300 . ?
C016 H016 0.9300 . ?
C017 H017 0.9300 . ?
C018 H018 0.9300 . ?
C019 H019 0.9300 . ?
C01A C01K 1.376(9) . ?
C01A C01C 1.412(10) . ?
C01B C01I 1.352(10) . ?
C01B C01N 1.433(10) . ?
C01C H01C 0.9300 . ?
C01D C01M 1.507(10) . ?
C01D H01A 0.9700 . ?
C01D H01B 0.9700 . ?
C01E H01E 0.9300 . ?
C01F H01F 0.9300 . ?
C01G H01G 0.9300 . ?
C01H C01T 1.539(10) . ?
C01H H01D 0.9700 . ?
C01H H01H 0.9700 . ?
C01I H01I 0.9300 . ?
C01J C01Q 1.365(11) . ?
C01J C01R 1.428(10) . ?
C01K H01K 0.9300 . ?
C01L C01M 1.515(10) . ?
C01L H01J 0.9700 . ?
C01L H01L 0.9700 . ?
C01M H01M 0.9700 . ?
C01M H01N 0.9700 . ?
C01N H01O 0.9300 . ?
C01O H01P 0.9300 . ?
C01P C01X 1.507(12) . ?
C01P H01Q 0.9700 . ?
C01P H01R 0.9700 . ?
C01Q H01S 0.9300 . ?
C01R H01T 0.9300 . ?
C01S H01U 0.9300 . ?
C01T C01U 1.503(10) . ?
C01T H01V 0.9700 . ?
C01T H01W 0.9700 . ?
C01U H01X 0.9700 . ?
C01U H01Y 0.9700 . ?
C01V C01X 1.495(12) . ?
C01V H01Z 0.9700 . ?
C01V H 0.9700 . ?
C01X H01 0.9700 . ?
C01X HA 0.9700 . ?

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
N00M Ag01 N00F 171.5(2) . . ?
N00M Ag01 Ag01 80.03(18) . 2_566 ?
N00F Ag01 Ag01 105.28(16) . 2_566 ?
N00T Ag02 N00R 175.2(2) . . ?
N00J Ag03 N00I 174.6(3) . . ?
N00D Cu04 N00B 170.3(2) . . ?
N00D Cu04 N00E 100.4(2) . . ?
N00B Cu04 N00E 82.6(2) . . ?
N00D Cu04 N00L 82.5(2) . . ?
N00B Cu04 N00L 91.5(2) . . ?
N00E Cu04 N00L 159.7(2) . . ?
N00D Cu04 O008 98.4(2) . . ?
N00B Cu04 O008 90.54(19) . . ?
N00E Cu04 O008 93.1(2) . . ?
N00L Cu04 O008 106.4(2) . . ?
N00C Cu05 N00Q 170.8(3) . . ?
N00C Cu05 N00K 100.6(2) . . ?
N00Q Cu05 N00K 83.0(2) . . ?
N00C Cu05 N00G 82.6(2) . . ?
N00Q Cu05 N00G 92.4(2) . . ?
N00K Cu05 N00G 169.0(2) . . ?
N00C Cu05 O007 94.1(2) . . ?
N00Q Cu05 O007 93.9(2) . . ?
N00K Cu05 O007 96.5(2) . . ?
N00G Cu05 O007 93.8(2) . . ?
N00P Cu06 N00O 100.0(2) . . ?
N00P Cu06 N00N 164.6(3) . . ?
N00O Cu06 N00N 82.7(2) . . ?
N00P Cu06 N00U 82.7(2) . . ?
N00O Cu06 N00U 169.7(3) . . ?
N00N Cu06 N00U 92.1(2) . . ?
N00P Cu06 O00H 98.7(3) . . ?
N00O Cu06 O00H 96.3(2) . . ?
N00N Cu06 O00H 96.1(2) . . ?
N00U Cu06 O00H 93.1(2) . . ?
N00W O007 Cu05 117.2(4) . . ?
N00X O008 Cu04 125.2(7) . . ?
C016 N00B C01D 120.0(5) . . ?
C016 N00B Cu04 114.3(4) . . ?
C01D N00B Cu04 125.6(4) . . ?
C01E N00C C010 105.5(5) . . ?
C01E N00C Cu05 144.2(5) . . ?
C010 N00C Cu05 110.1(4) . . ?
C018 N00D C013 105.4(6) . . ?
C018 N00D Cu04 143.6(5) . . ?
C013 N00D Cu04 111.1(4) . . ?
C017 N00E C011 105.1(5) . . ?
C017 N00E Cu04 143.6(4) . . ?
C011 N00E Cu04 110.6(4) . . ?
C01F N00F C01K 104.9(5) . . ?
C01F N00F Ag01 127.9(5) . . ?
C01K N00F Ag01 127.0(5) . . ?
C00Y N00G C01H 119.8(6) . . ?
C00Y N00G Cu05 114.1(5) . . ?
C01H N00G Cu05 126.1(4) . . ?
N00Z O00H Cu06 112.4(5) . . ?
C01S N00I C01Q 105.4(6) . . ?
C01S N00I Ag03 128.1(5) . . ?
C01Q N00I Ag03 126.4(5) . . ?
C01O N00J C01I 104.9(6) . . ?
C01O N00J Ag03 128.3(5) . . ?
C01I N00J Ag03 125.9(5) . . ?
C01O N00K C01B 105.1(6) . . ?
C01O N00K Cu05 144.4(5) . . ?
C01B N00K Cu05 109.4(4) . . ?
C012 N00L C01L 119.5(6) . . ?
C012 N00L Cu04 112.9(4) . . ?
C01L N00L Cu04 127.5(4) . . ?
C018 N00M C01G 106.0(5) . . ?
C018 N00M Ag01 125.4(5) . . ?
C01G N00M Ag01 127.3(5) . . ?
C01R N00N C01P 119.7(6) . . ?
C01R N00N Cu06 113.1(5) . . ?
C01P N00N Cu06 127.2(5) . . ?
C01S N00O C01J 104.6(6) . . ?
C01S N00O Cu06 145.2(5) . . ?
C01J N00O Cu06 110.1(5) . . ?
C01F N00P C01A 104.6(6) . . ?
C01F N00P Cu06 145.0(5) . . ?
C01A N00P Cu06 110.5(4) . . ?
C01N N00Q C01U 118.1(6) . . ?
C01N N00Q Cu05 114.1(5) . . ?
C01U N00Q Cu05 127.7(4) . . ?
C01E N00R C019 105.9(6) . . ?
C01E N00R Ag02 126.5(5) . . ?
C019 N00R Ag02 127.3(5) . . ?
C017 N00T C015 106.0(5) . . ?
C017 N00T Ag02 126.2(4) . . ?
C015 N00T Ag02 127.7(5) . . ?
C01C N00U C01V 122.1(6) . . ?
C01C N00U Cu06 112.7(5) . . ?
C01V N00U Cu06 125.2(5) . . ?
O00V N00W O00A 119.8(6) . . ?
O00V N00W O007 120.7(6) . . ?
O00A N00W O007 119.4(6) . . ?
O1 N00X O009 118.1(8) . . ?
O1 N00X O008 123.1(8) . . ?
O009 N00X O008 118.4(7) . . ?
N00G C00Y C010 116.1(6) . . ?
N00G C00Y H00Y 122.0 . . ?
C010 C00Y H00Y 122.0 . . ?
O00S N00Z O014 121.7(7) . . ?
O00S N00Z O00H 118.8(7) . . ?
O014 N00Z O00H 119.5(7) . . ?
C019 C010 N00C 108.1(6) . . ?
C019 C010 C00Y 135.0(7) . . ?
N00C C010 C00Y 116.9(6) . . ?
C015 C011 N00E 108.9(5) . . ?
C015 C011 C016 134.7(6) . . ?
N00E C011 C016 116.3(5) . . ?
N00L C012 C013 115.7(6) . . ?
N00L C012 H012 122.1 . . ?
C013 C012 H012 122.1 . . ?
C01G C013 N00D 108.5(6) . . ?
C01G C013 C012 134.4(6) . . ?
N00D C013 C012 117.0(6) . . ?
N00T C015 C011 107.2(6) . . ?
N00T C015 H015 126.4 . . ?
C011 C015 H015 126.4 . . ?
N00B C016 C011 115.9(5) . . ?
N00B C016 H016 122.1 . . ?
C011 C016 H016 122.1 . . ?
N00E C017 N00T 112.8(6) . . ?
N00E C017 H017 123.6 . . ?
N00T C017 H017 123.6 . . ?
N00D C018 N00M 112.8(6) . . ?
N00D C018 H018 123.6 . . ?
N00M C018 H018 123.6 . . ?
C010 C019 N00R 107.7(6) . . ?
C010 C019 H019 126.2 . . ?
N00R C019 H019 126.2 . . ?
C01K C01A N00P 107.4(6) . . ?
C01K C01A C01C 136.3(6) . . ?
N00P C01A C01C 116.3(6) . . ?
C01I C01B N00K 107.7(6) . . ?
C01I C01B C01N 135.4(6) . . ?
N00K C01B C01N 116.7(6) . . ?
N00U C01C C01A 117.8(6) . . ?
N00U C01C H01C 121.1 . . ?
C01A C01C H01C 121.1 . . ?
N00B C01D C01M 110.9(5) . . ?
N00B C01D H01A 109.5 . . ?
C01M C01D H01A 109.5 . . ?
N00B C01D H01B 109.5 . . ?
C01M C01D H01B 109.5 . . ?
H01A C01D H01B 108.1 . . ?
N00C C01E N00R 112.8(6) . . ?
N00C C01E H01E 123.6 . . ?
N00R C01E H01E 123.6 . . ?
N00P C01F N00F 114.0(6) . . ?
N00P C01F H01F 123.0 . . ?
N00F C01F H01F 123.0 . . ?
C013 C01G N00M 107.4(6) . . ?
C013 C01G H01G 126.3 . . ?
N00M C01G H01G 126.3 . . ?
N00G C01H C01T 111.0(6) . . ?
N00G C01H H01D 109.4 . . ?
C01T C01H H01D 109.4 . . ?
N00G C01H H01H 109.4 . . ?
C01T C01H H01H 109.4 . . ?
H01D C01H H01H 108.0 . . ?
C01B C01I N00J 109.3(6) . . ?
C01B C01I H01I 125.4 . . ?
N00J C01I H01I 125.4 . . ?
C01Q C01J N00O 108.1(6) . . ?
C01Q C01J C01R 135.5(7) . . ?
N00O C01J C01R 116.3(6) . . ?
N00F C01K C01A 109.2(6) . . ?
N00F C01K H01K 125.4 . . ?
C01A C01K H01K 125.4 . . ?
N00L C01L C01M 113.2(5) . . ?
N00L C01L H01J 108.9 . . ?
C01M C01L H01J 108.9 . . ?
N00L C01L H01L 108.9 . . ?
C01M C01L H01L 108.9 . . ?
H01J C01L H01L 107.7 . . ?
C01D C01M C01L 114.8(6) . . ?
C01D C01M H01M 108.6 . . ?
C01L C01M H01M 108.6 . . ?
C01D C01M H01N 108.6 . . ?
C01L C01M H01N 108.6 . . ?
H01M C01M H01N 107.6 . . ?
N00Q C01N C01B 116.5(6) . . ?
N00Q C01N H01O 121.8 . . ?
C01B C01N H01O 121.8 . . ?
N00K C01O N00J 113.0(6) . . ?
N00K C01O H01P 123.5 . . ?
N00J C01O H01P 123.5 . . ?
N00N C01P C01X 112.3(6) . . ?
N00N C01P H01Q 109.1 . . ?
C01X C01P H01Q 109.1 . . ?
N00N C01P H01R 109.1 . . ?
C01X C01P H01R 109.1 . . ?
H01Q C01P H01R 107.9 . . ?
N00I C01Q C01J 108.4(7) . . ?
N00I C01Q H01S 125.8 . . ?
C01J C01Q H01S 125.8 . . ?
N00N C01R C01J 117.5(6) . . ?
N00N C01R H01T 121.2 . . ?
C01J C01R H01T 121.2 . . ?
N00O C01S N00I 113.5(7) . . ?
N00O C01S H01U 123.3 . . ?
N00I C01S H01U 123.3 . . ?
C01U C01T C01H 113.7(6) . . ?
C01U C01T H01V 108.8 . . ?
C01H C01T H01V 108.8 . . ?
C01U C01T H01W 108.8 . . ?
C01H C01T H01W 108.8 . . ?
H01V C01T H01W 107.7 . . ?
N00Q C01U C01T 111.9(5) . . ?
N00Q C01U H01X 109.2 . . ?
C01T C01U H01X 109.2 . . ?
N00Q C01U H01Y 109.2 . . ?
C01T C01U H01Y 109.2 . . ?
H01X C01U H01Y 107.9 . . ?
N00U C01V C01X 113.5(7) . . ?
N00U C01V H01Z 108.9 . . ?
C01X C01V H01Z 108.9 . . ?
N00U C01V H 108.9 . . ?
C01X C01V H 108.9 . . ?
H01Z C01V H 107.7 . . ?
C01V C01X C01P 116.1(7) . . ?
C01V C01X H01 108.3 . . ?
C01P C01X H01 108.3 . . ?
C01V C01X HA 108.3 . . ?
C01P C01X HA 108.3 . . ?
H01 C01X HA 107.4 . . ?

_refine_diff_density_max         3.167
_refine_diff_density_min         -1.811
_refine_diff_density_rms         0.221
