# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_phauczcn_2_short_auto
_database_code_depnum_ccdc_archive 'CCDC 2117672'
loop_
_audit_author_name
_audit_author_address
'Tian-yi Li'
;University of Science and Technology Beijing
China
;
_audit_update_record             
;
2021-10-25 deposited with the CCDC.	2022-02-15 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            'C47 H47 Au N4 O'
_chemical_formula_weight         880.85

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'
Au Au -4.4197 7.2980 '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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

_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+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   26.0430(3)
_cell_length_b                   8.55063(8)
_cell_length_c                   39.0005(4)
_cell_angle_alpha                90
_cell_angle_beta                 108.1204(11)
_cell_angle_gamma                90
_cell_volume                     8254.07(15)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_F_000             3552
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.064
_exptl_crystal_size_mid          0.028
_exptl_crystal_size_min          0.023
_exptl_absorpt_coefficient_mu    6.993
_shelx_estimated_absorpt_T_min   0.663
_shelx_estimated_absorpt_T_max   0.856
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29356
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_theta_min         2.384
_diffrn_reflns_theta_max         77.913
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             8283
_reflns_number_gt                7675
_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.
 
 _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    ?
_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)+(0.0186P)²+12.8904P] 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         8283
_refine_ls_number_parameters     486
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0224
_refine_ls_R_factor_gt           0.0201
_refine_ls_wR_factor_ref         0.0488
_refine_ls_wR_factor_gt          0.0480
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.004
_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
Au1 Au 0.54177(2) 0.61640(2) 0.64718(2) 0.01376(4) Uani 1 1 d . . . . .
O38 O 0.44975(6) 0.9128(2) 0.52790(5) 0.0289(4) Uani 1 1 d . . . . .
N6 N 0.58993(7) 0.8161(2) 0.60359(5) 0.0140(3) Uani 1 1 d . . . . .
N47 N 0.53803(7) 0.4830(2) 0.68862(5) 0.0174(4) Uani 1 1 d . . . . .
N2 N 0.49743(7) 0.7874(2) 0.57974(5) 0.0147(4) Uani 1 1 d . . . . .
C7 C 0.54381(8) 0.7521(3) 0.60630(6) 0.0144(4) Uani 1 1 d . . . . .
C32 C 0.64406(8) 0.9533(3) 0.56872(6) 0.0165(4) Uani 1 1 d . . . . .
C5 C 0.59186(8) 0.9056(2) 0.57388(6) 0.0145(4) Uani 1 1 d . . . . .
C25 C 0.67545(9) 0.6755(3) 0.62772(6) 0.0195(4) Uani 1 1 d . . . . .
C8 C 0.44713(8) 0.7201(3) 0.58193(6) 0.0176(4) Uani 1 1 d . . . . .
C20 C 0.63922(8) 0.7844(3) 0.63345(6) 0.0155(4) Uani 1 1 d . . . . .
C45 C 0.56150(9) 0.3425(3) 0.74162(6) 0.0196(4) Uani 1 1 d . . . . .
C46 C 0.58022(9) 0.4377(3) 0.71798(6) 0.0176(4) Uani 1 1 d . . . . .
C29 C 0.66313(9) 0.5793(3) 0.59334(7) 0.0220(5) Uani 1 1 d . . . . .
H29 H 0.634479 0.634924 0.574050 0.026 Uiso 1 1 calc R U . . .
C3 C 0.49367(9) 0.8850(3) 0.54963(6) 0.0195(5) Uani 1 1 d . . . . .
C39 C 0.49149(9) 0.4187(3) 0.69309(6) 0.0171(4) Uani 1 1 d . . . . .
C4 C 0.54483(9) 0.9407(3) 0.54816(6) 0.0186(4) Uani 1 1 d . . . . .
H4 H 0.545781 1.004473 0.528425 0.022 Uiso 1 1 calc R U . . .
C13 C 0.41743(9) 0.8053(3) 0.60001(6) 0.0210(5) Uani 1 1 d . . . . .
C44 C 0.50387(9) 0.3304(3) 0.72524(6) 0.0201(5) Uani 1 1 d . . . . .
C37 C 0.68700(9) 1.0219(3) 0.59545(6) 0.0205(5) Uani 1 1 d . . . . .
H37 H 0.684977 1.034682 0.619192 0.025 Uiso 1 1 calc R U . . .
C40 C 0.43834(9) 0.4341(3) 0.67059(7) 0.0223(5) Uani 1 1 d . . . . .
H40 H 0.429995 0.494873 0.649159 0.027 Uiso 1 1 calc R U . . .
C21 C 0.64720(9) 0.8674(3) 0.66557(6) 0.0210(5) Uani 1 1 d . . . . .
C9 C 0.43040(9) 0.5769(3) 0.56500(6) 0.0227(5) Uani 1 1 d . . . . .
C48 C 0.63531(9) 0.4715(3) 0.72543(6) 0.0225(5) Uani 1 1 d . . . . .
H48 H 0.647812 0.533771 0.709484 0.027 Uiso 1 1 calc R U . . .
C51 C 0.59762(10) 0.2815(3) 0.77273(6) 0.0236(5) Uani 1 1 d . . . . .
H51 H 0.585547 0.217197 0.788556 0.028 Uiso 1 1 calc R U . . .
C24 C 0.72346(10) 0.6529(3) 0.65621(7) 0.0299(6) Uani 1 1 d . . . . .
H24 H 0.749352 0.579159 0.653688 0.036 Uiso 1 1 calc R U . . .
N53 N 0.71967(12) 0.2091(3) 0.83896(7) 0.0492(7) Uani 1 1 d . . . . .
C36 C 0.73241(9) 1.0710(3) 0.58726(7) 0.0267(5) Uani 1 1 d . . . . .
H36 H 0.761304 1.118641 0.605413 0.032 Uiso 1 1 calc R U . . .
C41 C 0.39821(10) 0.3583(3) 0.68045(7) 0.0269(5) Uani 1 1 d . . . . .
H41 H 0.361782 0.367541 0.665496 0.032 Uiso 1 1 calc R U . . .
C50 C 0.65224(10) 0.3174(3) 0.78013(6) 0.0260(5) Uani 1 1 d . . . . .
C42 C 0.40990(10) 0.2678(3) 0.71201(7) 0.0288(5) Uani 1 1 d . . . . .
H42 H 0.381526 0.215713 0.717884 0.035 Uiso 1 1 calc R U . . .
C43 C 0.46246(10) 0.2542(3) 0.73461(7) 0.0252(5) Uani 1 1 d . . . . .
H43 H 0.470372 0.194173 0.756125 0.030 Uiso 1 1 calc R U . . .
C12 C 0.36968(10) 0.7363(3) 0.60190(7) 0.0294(6) Uani 1 1 d . . . . .
H12 H 0.348796 0.788360 0.614515 0.035 Uiso 1 1 calc R U . . .
C33 C 0.64824(9) 0.9341(3) 0.53421(6) 0.0212(5) Uani 1 1 d . . . . .
H33 H 0.619308 0.887433 0.515886 0.025 Uiso 1 1 calc R U . . .
C10 C 0.38194(10) 0.5152(3) 0.56746(7) 0.0282(5) Uani 1 1 d . . . . .
H10 H 0.369168 0.417744 0.556372 0.034 Uiso 1 1 calc R U . . .
C22 C 0.69595(10) 0.8405(3) 0.69270(7) 0.0291(5) Uani 1 1 d . . . . .
H22 H 0.703471 0.894832 0.714966 0.035 Uiso 1 1 calc R U . . .
C11 C 0.35246(10) 0.5946(3) 0.58584(8) 0.0325(6) Uani 1 1 d . . . . .
H11 H 0.319774 0.550498 0.587402 0.039 Uiso 1 1 calc R U . . .
C49 C 0.67091(10) 0.4108(3) 0.75683(7) 0.0267(5) Uani 1 1 d . . . . .
H49 H 0.708408 0.432769 0.762682 0.032 Uiso 1 1 calc R U . . .
C17 C 0.43454(10) 0.9645(3) 0.61650(7) 0.0255(5) Uani 1 1 d . . . . .
H17 H 0.467518 0.996621 0.610320 0.031 Uiso 1 1 calc R U . . .
C31 C 0.71229(11) 0.5597(4) 0.58038(9) 0.0375(6) Uani 1 1 d . . . . .
H31A H 0.727421 0.662700 0.578121 0.056 Uiso 1 1 calc R U . . .
H31B H 0.701446 0.507346 0.556855 0.056 Uiso 1 1 calc R U . . .
H31C H 0.739600 0.496406 0.597819 0.056 Uiso 1 1 calc R U . . .
C52 C 0.69021(12) 0.2567(3) 0.81284(7) 0.0348(6) Uani 1 1 d . . . . .
C23 C 0.73332(10) 0.7363(4) 0.68767(7) 0.0350(7) Uani 1 1 d . . . . .
H23 H 0.766558 0.721885 0.706339 0.042 Uiso 1 1 calc R U . . .
C26 C 0.60583(10) 0.9820(3) 0.67133(6) 0.0249(5) Uani 1 1 d . . . . .
H26 H 0.569561 0.942608 0.656505 0.030 Uiso 1 1 calc R U . . .
C30 C 0.64072(11) 0.4191(3) 0.59941(8) 0.0298(5) Uani 1 1 d . . . . .
H30A H 0.667998 0.362972 0.618503 0.045 Uiso 1 1 calc R U . . .
H30B H 0.631714 0.358257 0.577020 0.045 Uiso 1 1 calc R U . . .
H30C H 0.608154 0.433796 0.606564 0.045 Uiso 1 1 calc R U . . .
C34 C 0.69434(10) 0.9824(3) 0.52630(7) 0.0290(6) Uani 1 1 d . . . . .
H34 H 0.696965 0.967968 0.502752 0.035 Uiso 1 1 calc R U . . .
C35 C 0.73625(10) 1.0514(3) 0.55284(7) 0.0302(6) Uani 1 1 d . . . . .
H35 H 0.767665 1.085353 0.547527 0.036 Uiso 1 1 calc R U . . .
C19 C 0.39027(11) 1.0867(3) 0.60040(8) 0.0342(6) Uani 1 1 d . . . . .
H19A H 0.380413 1.084358 0.574025 0.051 Uiso 1 1 calc R U . . .
H19B H 0.403774 1.190915 0.609178 0.051 Uiso 1 1 calc R U . . .
H19C H 0.358419 1.062603 0.607748 0.051 Uiso 1 1 calc R U . . .
C14 C 0.46195(11) 0.4892(3) 0.54437(8) 0.0324(6) Uani 1 1 d . . . . .
H14 H 0.495361 0.551015 0.546379 0.039 Uiso 1 1 calc R U . . .
C18 C 0.44917(12) 0.9607(4) 0.65764(8) 0.0346(6) Uani 1 1 d . . . . .
H18A H 0.417070 0.933580 0.664428 0.052 Uiso 1 1 calc R U . . .
H18B H 0.462437 1.063713 0.667464 0.052 Uiso 1 1 calc R U . . .
H18C H 0.477382 0.882206 0.667372 0.052 Uiso 1 1 calc R U . . .
C28 C 0.61158(14) 1.1457(3) 0.65735(9) 0.0400(7) Uani 1 1 d . . . . .
H28A H 0.647353 1.187638 0.670395 0.060 Uiso 1 1 calc R U . . .
H28B H 0.583657 1.214111 0.661159 0.060 Uiso 1 1 calc R U . . .
H28C H 0.607438 1.140436 0.631528 0.060 Uiso 1 1 calc R U . . .
C27 C 0.60505(14) 0.9869(4) 0.71003(8) 0.0441(7) Uani 1 1 d . . . . .
H27A H 0.602575 0.880106 0.718523 0.066 Uiso 1 1 calc R U . . .
H27B H 0.573770 1.047570 0.711298 0.066 Uiso 1 1 calc R U . . .
H27C H 0.638297 1.036077 0.725288 0.066 Uiso 1 1 calc R U . . .
C16 C 0.47975(13) 0.3279(4) 0.56032(11) 0.0500(8) Uani 1 1 d . . . . .
H16A H 0.499636 0.338143 0.586060 0.075 Uiso 1 1 calc R U . . .
H16B H 0.503171 0.279910 0.547861 0.075 Uiso 1 1 calc R U . . .
H16C H 0.447884 0.261827 0.557282 0.075 Uiso 1 1 calc R U . . .
C15 C 0.42936(15) 0.4803(5) 0.50433(9) 0.0567(10) Uani 1 1 d . . . . .
H15A H 0.395867 0.422080 0.501467 0.085 Uiso 1 1 calc R U . . .
H15B H 0.450717 0.426770 0.491157 0.085 Uiso 1 1 calc R U . . .
H15C H 0.420622 0.586257 0.494721 0.085 Uiso 1 1 calc R 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
Au1 C7 1.986(2) . ?
Au1 N47 2.0050(19) . ?
O38 C3 1.217(3) . ?
N6 C7 1.354(3) . ?
N6 C5 1.402(3) . ?
N6 C20 1.466(3) . ?
N47 C46 1.373(3) . ?
N47 C39 1.391(3) . ?
N2 C7 1.359(3) . ?
N2 C3 1.418(3) . ?
N2 C8 1.458(3) . ?
C32 C33 1.393(3) . ?
C32 C37 1.398(3) . ?
C32 C5 1.492(3) . ?
C5 C4 1.353(3) . ?
C25 C20 1.392(3) . ?
C25 C24 1.404(3) . ?
C25 C29 1.520(3) . ?
C8 C9 1.395(3) . ?
C8 C13 1.402(3) . ?
C20 C21 1.398(3) . ?
C45 C51 1.385(3) . ?
C45 C46 1.425(3) . ?
C45 C44 1.441(3) . ?
C46 C48 1.403(3) . ?
C29 C31 1.525(3) . ?
C29 C30 1.536(4) . ?
C3 C4 1.433(3) . ?
C39 C40 1.396(3) . ?
C39 C44 1.412(3) . ?
C13 C12 1.399(3) . ?
C13 C17 1.512(4) . ?
C44 C43 1.402(3) . ?
C37 C36 1.383(3) . ?
C40 C41 1.382(4) . ?
C21 C22 1.396(3) . ?
C21 C26 1.524(4) . ?
C9 C10 1.398(3) . ?
C9 C14 1.515(4) . ?
C48 C49 1.386(3) . ?
C51 C50 1.395(4) . ?
C24 C23 1.373(4) . ?
N53 C52 1.143(4) . ?
C36 C35 1.387(4) . ?
C41 C42 1.404(4) . ?
C50 C49 1.405(4) . ?
C50 C52 1.445(3) . ?
C42 C43 1.383(4) . ?
C12 C11 1.374(4) . ?
C33 C34 1.392(3) . ?
C10 C11 1.380(4) . ?
C22 C23 1.378(4) . ?
C17 C18 1.530(4) . ?
C17 C19 1.537(3) . ?
C26 C27 1.516(4) . ?
C26 C28 1.526(4) . ?
C34 C35 1.381(4) . ?
C14 C16 1.525(5) . ?
C14 C15 1.530(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 Au1 N47 178.42(8) . . ?
C7 N6 C5 123.08(17) . . ?
C7 N6 C20 116.23(17) . . ?
C5 N6 C20 120.67(17) . . ?
C46 N47 C39 106.62(18) . . ?
C46 N47 Au1 127.30(15) . . ?
C39 N47 Au1 126.08(14) . . ?
C7 N2 C3 125.32(18) . . ?
C7 N2 C8 117.99(17) . . ?
C3 N2 C8 116.69(17) . . ?
N6 C7 N2 116.77(18) . . ?
N6 C7 Au1 123.02(15) . . ?
N2 C7 Au1 120.19(15) . . ?
C33 C32 C37 119.0(2) . . ?
C33 C32 C5 116.50(19) . . ?
C37 C32 C5 124.4(2) . . ?
C4 C5 N6 118.46(19) . . ?
C4 C5 C32 119.47(19) . . ?
N6 C5 C32 121.94(18) . . ?
C20 C25 C24 116.5(2) . . ?
C20 C25 C29 122.41(19) . . ?
C24 C25 C29 121.0(2) . . ?
C9 C8 C13 123.7(2) . . ?
C9 C8 N2 118.2(2) . . ?
C13 C8 N2 118.1(2) . . ?
C25 C20 C21 124.3(2) . . ?
C25 C20 N6 117.78(19) . . ?
C21 C20 N6 117.86(19) . . ?
C51 C45 C46 120.4(2) . . ?
C51 C45 C44 133.7(2) . . ?
C46 C45 C44 105.85(19) . . ?
N47 C46 C48 128.0(2) . . ?
N47 C46 C45 110.8(2) . . ?
C48 C46 C45 121.2(2) . . ?
C25 C29 C31 112.5(2) . . ?
C25 C29 C30 109.5(2) . . ?
C31 C29 C30 110.6(2) . . ?
O38 C3 N2 120.0(2) . . ?
O38 C3 C4 126.2(2) . . ?
N2 C3 C4 113.77(18) . . ?
N47 C39 C40 128.0(2) . . ?
N47 C39 C44 110.85(19) . . ?
C40 C39 C44 121.1(2) . . ?
C5 C4 C3 122.3(2) . . ?
C12 C13 C8 116.5(2) . . ?
C12 C13 C17 120.4(2) . . ?
C8 C13 C17 123.1(2) . . ?
C43 C44 C39 119.9(2) . . ?
C43 C44 C45 134.2(2) . . ?
C39 C44 C45 105.9(2) . . ?
C36 C37 C32 119.9(2) . . ?
C41 C40 C39 117.9(2) . . ?
C22 C21 C20 116.2(2) . . ?
C22 C21 C26 120.8(2) . . ?
C20 C21 C26 122.9(2) . . ?
C8 C9 C10 117.0(2) . . ?
C8 C9 C14 123.0(2) . . ?
C10 C9 C14 120.0(2) . . ?
C49 C48 C46 117.8(2) . . ?
C45 C51 C50 118.0(2) . . ?
C23 C24 C25 120.6(2) . . ?
C37 C36 C35 120.8(2) . . ?
C40 C41 C42 121.7(2) . . ?
C51 C50 C49 121.8(2) . . ?
C51 C50 C52 118.5(3) . . ?
C49 C50 C52 119.7(3) . . ?
C43 C42 C41 120.4(2) . . ?
C42 C43 C44 118.9(2) . . ?
C11 C12 C13 121.2(2) . . ?
C34 C33 C32 120.7(2) . . ?
C11 C10 C9 120.7(3) . . ?
C23 C22 C21 121.0(2) . . ?
C12 C11 C10 121.0(2) . . ?
C48 C49 C50 120.9(2) . . ?
C13 C17 C18 111.8(2) . . ?
C13 C17 C19 110.7(2) . . ?
C18 C17 C19 110.7(2) . . ?
N53 C52 C50 179.0(3) . . ?
C24 C23 C22 121.3(2) . . ?
C27 C26 C21 113.2(2) . . ?
C27 C26 C28 111.3(2) . . ?
C21 C26 C28 112.6(2) . . ?
C35 C34 C33 119.7(2) . . ?
C34 C35 C36 119.9(2) . . ?
C9 C14 C16 112.1(2) . . ?
C9 C14 C15 110.3(3) . . ?
C16 C14 C15 111.9(3) . . ?

_refine_diff_density_max         0.527
_refine_diff_density_min         -0.697
_refine_diff_density_rms         0.073



####################################################################### 
# 
# 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_meagcz_2
_database_code_depnum_ccdc_archive 'CCDC 2117674'
loop_
_audit_author_name
_audit_author_address
'Tian-yi Li'
;UNIVERSITY OF SCIENCE AND TECHNOLOGY BEIJING
China
;
_audit_update_record             
;
2022-02-04 deposited with the CCDC.	2022-02-15 downloaded from the CCDC.
;
_audit_creation_date             2022-02-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H46 Ag N3 O'
_chemical_formula_sum            'C41.04 H46.13 Ag N3 O1.04'
_chemical_formula_weight         706.00
_chemical_absolute_configuration ?
_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'
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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   24.3212(3)
_cell_length_b                   8.73350(10)
_cell_length_c                   36.2832(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7706.88(16)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    31390
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      77.4410
_cell_measurement_theta_min      2.4630
_shelx_estimated_absorpt_T_max   0.878
_shelx_estimated_absorpt_T_min   0.777
_exptl_absorpt_coefficient_mu    4.438
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.921
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.104a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2950
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
14 -1 11 0.0103
1 -1 -5 0.0284
-4 1 2 0.0207
0 0 1 0.0061
0 0 -1 0.0243
-4 1 -3 0.0248
0 -1 0 0.0278
2 0 -1 0.0066
1 1 -1 0.0261
-2 0 -1 0.0206

_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            51974
_diffrn_reflns_point_group_measured_fraction_full 0.932
_diffrn_reflns_point_group_measured_fraction_max 0.860
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.670
_diffrn_reflns_theta_min         2.435
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -71.00  21.00   0.50   10.00    --  -49.65  80.00  69.00  184
  2  ω    -20.00  65.00   0.50   10.00    --   49.65 -80.00 -53.00  170
  3  ω   -161.00 -80.00   0.50   40.00    --  -90.00 -80.00 -53.00  162
  4  ω    -84.00 -53.00   0.50   40.00    --  -90.00  80.00  69.00   62
  5  ω     65.00 109.00   0.50   40.00    --  105.79 -80.00 -53.00   88
  6  ω     34.00  60.00   0.50   40.00    --  105.79 -80.00 -53.00   52
  7  ω   -120.00 -82.00   0.50   10.00    --  -49.65 -57.00 -30.00   76
  8  ω   -121.00 -82.00   0.50   10.00    --  -49.65 -57.00 120.00   78
  9  ω   -154.00 -82.00   0.50   40.00    --  -90.00 -37.00   0.00  144
 10  ω   -161.00 -83.00   0.50   40.00    --  -90.00 -57.00   0.00  156
 11  ω    -63.00 -19.00   0.50   40.00    --  -90.00  57.00 -90.00   88
 12  ω     34.00  67.00   0.50   40.00    --  105.79 -57.00 -60.00   66
 13  ω     38.00  97.00   0.50   40.00    --  105.79 -99.00-180.00  118
 14  ω    101.00 177.00   0.50   40.00    --  105.79  77.00-150.00  152
 15  ω     35.00  99.00   0.50   40.00    --  105.79 -77.00  90.00  128
 16  ω    134.00 160.00   0.50   40.00    --  105.79  80.00  69.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.771
_reflns_Friedel_fraction_full    0.864
_reflns_Friedel_fraction_max     0.761
_reflns_number_gt                13709
_reflns_number_total             14110
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.713
_refine_diff_density_min         -1.158
_refine_diff_density_rms         0.120
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.478(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     849
_refine_ls_number_reflns         14110
_refine_ls_number_restraints     73
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0618
_refine_ls_restrained_S_all      1.051
_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)+(0.0600P)²+52.0148P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1555
_refine_ls_wR_factor_ref         0.1564
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.522(12)
 0.478(12)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Uiso/Uaniso restraints and constraints
C008 \\sim N003 \\sim C00R \\sim N009 \\sim C01U \\sim C01X: within 2A with
sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A
C01A \\sim N005 \\sim N006 \\sim C00J \\sim C017 \\sim C01C: within 2A with
sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A
4.a Ternary CH refined with riding coordinates:
 C010(H010), C01F(H01F), C01G(H01G), C01N(H01R), C01P(H01S), C01V(H01V),
 C01Z(H01), C02I(H02O)
4.b Me refined as rotating group:
 C00B(H00D,H00E,H00F)
4.c Aromatic/amide H refined with riding coordinates:
 C00J(H00J), C00K(H00K), C00M(H00M), C00N(H00N), C00R(H00R), C00S(H00S),
 C00U(H00U), C00W(H00W), C00X(H00X), C011(H011), C012(H012), C014(H014),
 C019(H019), C01D(H01N), C01K(H01K), C01M(H01M), C01R(H01T), C01S(H01U),
 C01T(H01W), C01Y(H01Z), C021(H021), C022(H022), C023(H023), C024(H024),
 C025(H025), C026(H026), C027(H027), C029(H029), C02C(H02G), C02H(H02N)
4.d Idealised Me refined as rotating group:
 C00C(H00A,H00B,H00C), C015(H01D,H01E,H01H), C01B(H01I,H01J,H01L), C01I(H01O,
 H01P,H01Q), C01O(H01A,H01B,H01C), C01W(H01X,H01Y,H), C02A(H02A,H02B,H02C),
 C02B(H02D,H02E,H02F), C02D(H02Y,HA,HB), C02E(H02H,H02I,H02J), C02G(H02K,H02L,
 H02M), C02J(H02Z,HC,HD), C02N(H02P,H02Q,H02R), C02O(H02,HE,HF), C02P(H1,HG,HH),
  C02R(H02S,H02T,H02U), C02T(H02V,H02W,H02X)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.81936(2) 0.62431(7) 0.39304(2) 0.02650(16) Uani 1 1 d . . . . .
Ag02 Ag 0.99613(2) 0.34654(7) 0.15234(2) 0.02575(15) Uani 1 1 d . . . . .
N003 N 0.9016(3) 0.2273(11) 0.1070(2) 0.0301(10) Uani 1 1 d . U . . .
N004 N 1.0700(3) 0.4531(10) 0.1610(2) 0.0288(18) Uani 1 1 d . . . . .
N005 N 0.7233(3) 0.8361(10) 0.3753(2) 0.0285(9) Uani 1 1 d . U . . .
N006 N 0.7233(3) 0.7525(10) 0.4355(2) 0.0282(9) Uani 1 1 d . U . . .
N007 N 0.8944(3) 0.5212(8) 0.3846(2) 0.0258(17) Uani 1 1 d . . . . .
C008 C 0.9238(4) 0.2266(12) 0.1405(3) 0.0302(10) Uani 1 1 d . U . . .
N009 N 0.9000(3) 0.1348(11) 0.1654(2) 0.0305(10) Uani 1 1 d . U . . .
C00A C 1.1031(4) 0.4368(12) 0.1925(3) 0.026(2) Uani 1 1 d . . . . .
C00B C 0.8368(4) -0.0482(10) 0.1843(2) 0.0215(18) Uani 1 1 d . . . . .
H00D H 0.815646 0.004707 0.203431 0.032 Uiso 1 1 calc R U . . .
H00E H 0.868543 -0.099290 0.195586 0.032 Uiso 1 1 calc R U . . .
H00F H 0.813481 -0.124627 0.172220 0.032 Uiso 1 1 calc R U . . .
C00C C 0.6618(4) 1.0212(11) 0.3532(3) 0.0259(19) Uani 1 1 d . . . . .
H00A H 0.679646 1.121521 0.354904 0.039 Uiso 1 1 calc R U . . .
H00B H 0.621773 1.034686 0.353000 0.039 Uiso 1 1 calc R U . . .
H00C H 0.673351 0.969963 0.330475 0.039 Uiso 1 1 calc R U . . .
O00D O 0.6555(5) 0.8297(13) 0.4786(3) 0.067(3) Uani 1 1 d . . . . .
C00E C 0.7332(4) 0.5170(12) 0.4721(3) 0.030(2) Uani 1 1 d . . . . .
C00F C 0.7956(4) 0.9273(12) 0.3331(3) 0.031(2) Uani 1 1 d . . . . .
C00G C 0.7504(4) 0.8332(11) 0.3391(3) 0.028(2) Uani 1 1 d . . . . .
C00I C 0.7291(4) 0.7377(12) 0.3116(3) 0.031(2) Uani 1 1 d . . . . .
C00J C 0.6565(4) 0.9309(12) 0.4160(3) 0.0292(10) Uani 1 1 d . U . . .
H00J H 0.626275 0.996210 0.421275 0.035 Uiso 1 1 calc R U . . .
C00K C 0.9879(5) 0.0416(14) 0.2470(3) 0.035(2) Uani 1 1 d . . . . .
H00K H 1.015557 -0.028984 0.254212 0.042 Uiso 1 1 calc R U . . .
C00L C 0.9675(4) 0.0402(11) 0.2107(3) 0.027(2) Uani 1 1 d . . . . .
C00M C 0.8022(5) 0.8227(15) 0.2720(3) 0.042(3) Uani 1 1 d . . . . .
H00M H 0.820156 0.818716 0.248798 0.050 Uiso 1 1 calc R U . . .
C00N C 0.9399(4) 0.5448(13) 0.0414(3) 0.036(2) Uani 1 1 d . . . . .
H00N H 0.930170 0.647587 0.035870 0.043 Uiso 1 1 calc R U . . .
C00O C 0.8993(4) 0.2343(12) 0.2290(3) 0.029(2) Uani 1 1 d . . . . .
C00P C 0.9301(4) 0.3192(11) 0.0781(2) 0.0230(19) Uani 1 1 d . . . . .
C00Q C 0.7501(4) 0.6659(12) 0.4649(3) 0.028(2) Uani 1 1 d . . . . .
C00R C 0.8324(4) 0.0536(13) 0.1229(3) 0.0311(10) Uani 1 1 d . U . . .
H00R H 0.802206 -0.012147 0.117695 0.037 Uiso 1 1 calc R U . . .
C00S C 1.0917(4) 0.3578(12) 0.2241(3) 0.034(2) Uani 1 1 d . . . . .
H00S H 1.057869 0.304703 0.226831 0.041 Uiso 1 1 calc R U . . .
C00T C 1.1510(4) 0.5290(12) 0.1891(3) 0.030(2) Uani 1 1 d . . . . .
C00U C 0.8215(5) 0.9184(14) 0.2985(3) 0.035(3) Uani 1 1 d . . . . .
H00U H 0.852896 0.980036 0.293669 0.043 Uiso 1 1 calc R U . . .
C00V C 1.1478(3) 0.6005(10) 0.1531(3) 0.0265(18) Uani 1 1 d . . . . .
C00W C 0.9794(5) 0.4746(15) 0.0212(3) 0.043(3) Uani 1 1 d . . . . .
H00W H 0.995771 0.526880 0.001008 0.051 Uiso 1 1 calc R U . . .
C00X C 0.7568(5) 0.7311(14) 0.2783(3) 0.038(3) Uani 1 1 d . . . . .
H00X H 0.744520 0.663023 0.259572 0.046 Uiso 1 1 calc R U . . .
C00Y C 0.9230(4) 0.1381(12) 0.2029(3) 0.029(2) Uani 1 1 d . . . . .
C00Z C 1.0971(4) 0.5494(10) 0.1376(3) 0.0233(18) Uani 1 1 d . . . . .
C010 C 0.8506(5) 0.3334(12) 0.2197(3) 0.032(2) Uani 1 1 d . . . . .
H010 H 0.832801 0.288743 0.197323 0.038 Uiso 1 1 calc R U . . .
C011 C 1.1658(5) 0.7586(13) 0.0996(3) 0.039(3) Uani 1 1 d . . . . .
H011 H 1.187676 0.831358 0.086800 0.047 Uiso 1 1 calc R U . . .
C012 C 1.1821(4) 0.7034(11) 0.1333(3) 0.031(2) Uani 1 1 d . . . . .
H012 H 1.216376 0.734094 0.143395 0.037 Uiso 1 1 calc R U . . .
O013 O 0.8349(5) 0.1644(15) 0.0608(3) 0.062(5) Uani 0.87(3) 1 d . . . . .
C014 C 0.9670(5) 0.1482(13) 0.2727(3) 0.035(2) Uani 1 1 d . . . . .
H014 H 0.983933 0.157273 0.296250 0.042 Uiso 1 1 calc R U . . .
C015 C 0.8067(5) 0.3348(15) 0.2509(4) 0.047(3) Uani 1 1 d . . . . .
H01D H 0.773314 0.385526 0.241976 0.070 Uiso 1 1 calc R U . . .
H01E H 0.821150 0.390370 0.272239 0.070 Uiso 1 1 calc R U . . .
H01H H 0.798033 0.229317 0.258010 0.070 Uiso 1 1 calc R U . . .
C016 C 0.9130(4) 0.4683(11) 0.0705(3) 0.028(2) Uani 1 1 d . . . . .
C017 C 0.6767(4) 0.9326(12) 0.3833(3) 0.0289(10) Uani 1 1 d . U . . .
C018 C 0.9720(4) 0.2449(12) 0.0582(3) 0.031(2) Uani 1 1 d . . . . .
C019 C 1.1912(5) 0.5223(15) 0.2168(3) 0.041(3) Uani 1 1 d . . . . .
H019 H 1.225511 0.572594 0.213696 0.049 Uiso 1 1 calc R U . . .
C01A C 0.7474(4) 0.7452(11) 0.4020(3) 0.0284(9) Uani 1 1 d . U . . .
C01B C 1.0535(4) -0.0355(14) 0.1765(3) 0.041(3) Uani 1 1 d . . . . .
H01I H 1.069173 -0.113055 0.160075 0.061 Uiso 1 1 calc R U . . .
H01J H 1.073672 -0.035361 0.199906 0.061 Uiso 1 1 calc R U . . .
H01L H 1.056450 0.065581 0.164952 0.061 Uiso 1 1 calc R U . . .
C01C C 0.6765(4) 0.8394(12) 0.4438(3) 0.0290(10) Uani 1 1 d . U . . .
C01D C 0.9231(4) 0.2381(13) 0.2643(3) 0.033(2) Uani 1 1 d . . . . .
H01N H 0.908310 0.304306 0.282546 0.040 Uiso 1 1 calc R U . . .
C01E C 0.7913(4) 0.7398(12) 0.4850(3) 0.030(2) Uani 1 1 d . . . . .
C01F C 0.8197(5) 1.0379(12) 0.3619(3) 0.035(2) Uani 1 1 d . . . . .
H01F H 0.799784 1.019407 0.385554 0.042 Uiso 1 1 calc R U . . .
C01G C 0.6773(5) 0.6414(13) 0.3186(3) 0.038(3) Uani 1 1 d . . . . .
H01G H 0.657734 0.686315 0.340342 0.046 Uiso 1 1 calc R U . . .
C01H C 0.9225(4) 0.4198(12) 0.4077(3) 0.030(2) Uani 1 1 d . . . . .
C01I C 0.9852(5) -0.0249(15) 0.0362(4) 0.050(3) Uani 1 1 d . . . . .
H01O H 0.997938 -0.126660 0.043735 0.075 Uiso 1 1 calc R U . . .
H01P H 1.006591 0.009818 0.014880 0.075 Uiso 1 1 calc R U . . .
H01Q H 0.946212 -0.029860 0.029581 0.075 Uiso 1 1 calc R U . . .
C01J C 0.9264(4) 0.5364(11) 0.3534(3) 0.027(2) Uani 1 1 d . . . . .
C01K C 0.9564(5) 0.6278(14) 0.2955(3) 0.041(3) Uani 1 1 d . . . . .
H01K H 0.949836 0.687164 0.273973 0.049 Uiso 1 1 calc R U . . .
C01M C 0.9170(5) 0.6224(13) 0.3226(3) 0.036(2) Uani 1 1 d . . . . .
H01M H 0.883686 0.678019 0.319997 0.043 Uiso 1 1 calc R U . . .
C01N C 0.9927(4) -0.0725(14) 0.1838(3) 0.035(2) Uani 1 1 d . . . . .
H01R H 0.972638 -0.062399 0.159867 0.042 Uiso 1 1 calc R U . . .
C01O C 0.6936(5) 0.4798(15) 0.3284(4) 0.050(3) Uani 1 1 d . . . . .
H01A H 0.660565 0.419068 0.333306 0.074 Uiso 1 1 calc R U . . .
H01B H 0.716967 0.481097 0.350427 0.074 Uiso 1 1 calc R U . . .
H01C H 0.713991 0.434369 0.307825 0.074 Uiso 1 1 calc R U . . .
C01P C 0.8718(4) 0.5531(14) 0.0938(3) 0.039(3) Uani 1 1 d . . . . .
H01S H 0.856507 0.477554 0.111764 0.047 Uiso 1 1 calc R U . . .
C01Q C 0.9769(4) 0.4480(12) 0.3577(3) 0.033(2) Uani 1 1 d . . . . .
C01R C 0.9961(5) 0.3259(14) 0.0298(3) 0.040(3) Uani 1 1 d . . . . .
H01T H 1.024729 0.279657 0.015851 0.048 Uiso 1 1 calc R U . . .
C01S C 1.1160(5) 0.7054(15) 0.0845(3) 0.041(3) Uani 1 1 d . . . . .
H01U H 1.105136 0.741948 0.060925 0.049 Uiso 1 1 calc R U . . .
C01T C 1.0817(4) 0.5996(11) 0.1029(3) 0.030(2) Uani 1 1 d . . . . .
H01W H 1.048775 0.563716 0.091743 0.036 Uiso 1 1 calc R U . . .
C01U C 0.8555(4) 0.0601(12) 0.1577(3) 0.0312(10) Uani 1 1 d . U . . .
C01V C 0.8131(5) 0.8984(15) 0.4760(4) 0.038(3) Uani 1 1 d . . . . .
H01V H 0.791791 0.937550 0.454379 0.045 Uiso 1 1 calc R U . . .
C01W C 0.8679(6) 0.4990(13) 0.2100(4) 0.046(3) Uani 1 1 d . . . . .
H01X H 0.887880 0.543848 0.230797 0.069 Uiso 1 1 calc R U . . .
H01Y H 0.835011 0.560321 0.204840 0.069 Uiso 1 1 calc R U . . .
H H 0.891629 0.497602 0.188192 0.069 Uiso 1 1 calc R U . . .
C01X C 0.8552(4) 0.1477(13) 0.0956(3) 0.0310(10) Uani 1 1 d . U . . .
C01Y C 1.1305(5) 0.3563(13) 0.2524(3) 0.038(2) Uani 1 1 d . . . . .
H01Z H 1.123815 0.298336 0.274065 0.045 Uiso 1 1 calc R U . . .
C01Z C 0.9929(5) 0.0864(14) 0.0677(3) 0.038(3) Uani 1 1 d . . . . .
H01 H 0.971821 0.047755 0.089494 0.046 Uiso 1 1 calc R U . . .
C020 C 0.9739(4) 0.3751(16) 0.3917(4) 0.050(3) Uani 1 1 d . . . . .
C021 C 0.9054(4) 0.3655(11) 0.4427(3) 0.030(2) Uani 1 1 d . . . . .
H021 H 0.870414 0.391781 0.452507 0.036 Uiso 1 1 calc R U . . .
C022 C 0.9899(5) 0.2264(14) 0.4458(4) 0.045(3) Uani 1 1 d . . . . .
H022 H 1.011620 0.154804 0.459065 0.054 Uiso 1 1 calc R U . . .
C023 C 1.0165(5) 0.4596(15) 0.3283(4) 0.045(3) Uani 1 1 d . . . . .
H023 H 1.050382 0.405483 0.329470 0.053 Uiso 1 1 calc R U . . .
C024 C 0.9406(5) 0.2750(13) 0.4615(3) 0.037(2) Uani 1 1 d . . . . .
H024 H 0.931569 0.243991 0.485851 0.044 Uiso 1 1 calc R U . . .
C025 C 0.7993(5) 0.5108(15) 0.5222(3) 0.042(3) Uani 1 1 d . . . . .
H025 H 0.816200 0.456536 0.541899 0.050 Uiso 1 1 calc R U . . .
C026 C 1.1799(5) 0.4404(16) 0.2489(3) 0.046(3) Uani 1 1 d . . . . .
H026 H 1.205579 0.441313 0.268601 0.055 Uiso 1 1 calc R U . . .
C027 C 1.0043(5) 0.5505(17) 0.2987(4) 0.053(4) Uani 1 1 d . . . . .
H027 H 1.030698 0.559610 0.279548 0.064 Uiso 1 1 calc R U . . .
C029 C 1.0092(4) 0.2773(13) 0.4116(4) 0.042(3) Uani 1 1 d . . . . .
H029 H 1.044111 0.247523 0.402267 0.050 Uiso 1 1 calc R U . . .
C02A C 0.8748(5) 0.8926(16) 0.4645(4) 0.048(3) Uani 1 1 d . . . . .
H02A H 0.885391 0.990907 0.453624 0.071 Uiso 1 1 calc R U . . .
H02B H 0.880209 0.810719 0.446400 0.071 Uiso 1 1 calc R U . . .
H02C H 0.897478 0.872438 0.486283 0.071 Uiso 1 1 calc R U . . .
C02B C 0.8051(6) 1.0118(15) 0.5076(4) 0.049(3) Uani 1 1 d . . . . .
H02D H 0.823174 0.972637 0.529808 0.074 Uiso 1 1 calc R U . . .
H02E H 0.765677 1.024741 0.512409 0.074 Uiso 1 1 calc R U . . .
H02F H 0.821159 1.110786 0.500862 0.074 Uiso 1 1 calc R U . . .
C02C C 0.7581(4) 0.4420(13) 0.5019(3) 0.038(2) Uani 1 1 d . . . . .
H02G H 0.746368 0.341681 0.508242 0.046 Uiso 1 1 calc R U . . .
C02D C 1.0545(6) 0.0958(17) 0.0783(4) 0.054(3) Uani 1 1 d . . . . .
H02Y H 1.076059 0.127341 0.056801 0.081 Uiso 1 1 calc R U . . .
HA H 1.067183 -0.004801 0.086773 0.081 Uiso 1 1 calc R U . . .
HB H 1.059358 0.170886 0.098156 0.081 Uiso 1 1 calc R U . . .
C02E C 0.8806(5) 1.0092(13) 0.3690(4) 0.044(3) Uani 1 1 d . . . . .
H02H H 0.885913 0.902961 0.376943 0.066 Uiso 1 1 calc R U . . .
H02I H 0.893554 1.078596 0.388427 0.066 Uiso 1 1 calc R U . . .
H02J H 0.901506 1.027772 0.346388 0.066 Uiso 1 1 calc R U . . .
C02G C 0.6383(6) 0.6466(18) 0.2858(4) 0.058(4) Uani 1 1 d . . . . .
H02K H 0.654913 0.592578 0.264881 0.087 Uiso 1 1 calc R U . . .
H02L H 0.631316 0.753370 0.278927 0.087 Uiso 1 1 calc R U . . .
H02M H 0.603477 0.597010 0.292368 0.087 Uiso 1 1 calc R U . . .
C02H C 0.8161(4) 0.6587(14) 0.5141(3) 0.037(3) Uani 1 1 d . . . . .
H02N H 0.844400 0.705426 0.528179 0.044 Uiso 1 1 calc R U . . .
C02I C 0.6909(5) 0.4308(14) 0.4497(4) 0.039(3) Uani 1 1 d . . . . .
H02O H 0.674347 0.504445 0.431795 0.047 Uiso 1 1 calc R U . . .
C02J C 0.8994(7) 0.6757(16) 0.1159(4) 0.061(4) Uani 1 1 d . . . . .
H02Z H 0.872441 0.725016 0.132025 0.092 Uiso 1 1 calc R U . . .
HC H 0.915325 0.752085 0.099213 0.092 Uiso 1 1 calc R U . . .
HD H 0.928685 0.630035 0.130869 0.092 Uiso 1 1 calc R U . . .
C02N C 0.8087(7) 1.2009(17) 0.3507(5) 0.062(4) Uani 1 1 d . . . . .
H02P H 0.824256 1.219574 0.326199 0.093 Uiso 1 1 calc R U . . .
H02Q H 0.825746 1.270422 0.368562 0.093 Uiso 1 1 calc R U . . .
H02R H 0.768943 1.218808 0.350087 0.093 Uiso 1 1 calc R U . . .
C02O C 0.9864(5) -0.2340(15) 0.1966(4) 0.047(3) Uani 1 1 d . . . . .
H02 H 0.948565 -0.250732 0.204931 0.070 Uiso 1 1 calc R U . . .
HE H 1.011825 -0.253315 0.217050 0.070 Uiso 1 1 calc R U . . .
HF H 0.994737 -0.304014 0.176243 0.070 Uiso 1 1 calc R U . . .
C02P C 0.8228(7) 0.618(2) 0.0722(5) 0.082(6) Uani 1 1 d . . . . .
H1 H 0.835202 0.702780 0.056651 0.124 Uiso 1 1 calc R U . . .
HG H 0.794787 0.654443 0.089455 0.124 Uiso 1 1 calc R U . . .
HH H 0.807093 0.537101 0.056598 0.124 Uiso 1 1 calc R U . . .
C02R C 0.7195(7) 0.3052(19) 0.4277(5) 0.070(4) Uani 1 1 d . . . . .
H02S H 0.758785 0.328395 0.425733 0.105 Uiso 1 1 calc R U . . .
H02T H 0.703400 0.299947 0.402924 0.105 Uiso 1 1 calc R U . . .
H02U H 0.714554 0.206652 0.440142 0.105 Uiso 1 1 calc R U . . .
C02T C 0.6459(7) 0.366(3) 0.4720(5) 0.089(7) Uani 1 1 d . . . . .
H02V H 0.660989 0.294826 0.490200 0.134 Uiso 1 1 calc R U . . .
H02W H 0.620063 0.312059 0.455912 0.134 Uiso 1 1 calc R U . . .
H02X H 0.626546 0.449339 0.484802 0.134 Uiso 1 1 calc R 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 N007 2.058(7) . ?
Ag01 C01A 2.070(9) . ?
Ag02 N004 2.048(8) . ?
Ag02 C008 2.091(10) . ?
N003 C008 1.333(12) . ?
N003 C00P 1.491(12) . ?
N003 C01X 1.389(13) . ?
N004 C00A 1.403(12) . ?
N004 C00Z 1.366(12) . ?
N005 C00G 1.471(13) . ?
N005 C017 1.442(11) . ?
N005 C01A 1.382(12) . ?
N006 C00Q 1.461(12) . ?
N006 C01A 1.350(13) . ?
N006 C01C 1.402(12) . ?
N007 C01H 1.397(12) . ?
N007 C01J 1.382(13) . ?
C008 N009 1.339(13) . ?
N009 C00Y 1.474(13) . ?
N009 C01U 1.292(13) . ?
C00A C00S 1.368(16) . ?
C00A C00T 1.421(14) . ?
C00B H00D 0.9800 . ?
C00B H00E 0.9800 . ?
C00B H00F 0.9800 . ?
C00B C01U 1.426(13) . ?
C00C H00A 0.9800 . ?
C00C H00B 0.9800 . ?
C00C H00C 0.9800 . ?
C00C C017 1.387(13) . ?
O00D C01C 1.366(14) . ?
C00E C00Q 1.390(15) . ?
C00E C02C 1.401(16) . ?
C00E C02I 1.511(14) . ?
C00F C00G 1.391(15) . ?
C00F C00U 1.404(15) . ?
C00F C01F 1.539(16) . ?
C00G C00I 1.400(15) . ?
C00I C00X 1.384(16) . ?
C00I C01G 1.536(16) . ?
C00J H00J 0.9500 . ?
C00J C017 1.284(14) . ?
C00J C01C 1.374(13) . ?
C00K H00K 0.9500 . ?
C00K C00L 1.410(15) . ?
C00K C014 1.412(16) . ?
C00L C00Y 1.406(14) . ?
C00L C01N 1.515(14) . ?
C00M H00M 0.9500 . ?
C00M C00U 1.359(18) . ?
C00M C00X 1.382(17) . ?
C00N H00N 0.9500 . ?
C00N C00W 1.355(17) . ?
C00N C016 1.410(14) . ?
C00O C00Y 1.391(14) . ?
C00O C010 1.505(14) . ?
C00O C01D 1.407(15) . ?
C00P C016 1.396(14) . ?
C00P C018 1.407(14) . ?
C00Q C01E 1.398(15) . ?
C00R H00R 0.9500 . ?
C00R C01U 1.385(14) . ?
C00R C01X 1.402(15) . ?
C00S H00S 0.9500 . ?
C00S C01Y 1.393(16) . ?
C00T C00V 1.449(15) . ?
C00T C019 1.403(14) . ?
C00U H00U 0.9500 . ?
C00V C00Z 1.427(12) . ?
C00V C012 1.421(14) . ?
C00W H00W 0.9500 . ?
C00W C01R 1.396(18) . ?
C00X H00X 0.9500 . ?
C00Z C01T 1.385(14) . ?
C010 H010 1.0000 . ?
C010 C015 1.554(15) . ?
C010 C01W 1.546(15) . ?
C011 H011 0.9500 . ?
C011 C012 1.371(16) . ?
C011 C01S 1.409(16) . ?
C012 H012 0.9500 . ?
O013 C01X 1.364(14) . ?
C014 H014 0.9500 . ?
C014 C01D 1.360(16) . ?
C015 H01D 0.9800 . ?
C015 H01E 0.9800 . ?
C015 H01H 0.9800 . ?
C016 C01P 1.506(15) . ?
C018 C01R 1.381(15) . ?
C018 C01Z 1.515(16) . ?
C019 H019 0.9500 . ?
C019 C026 1.394(17) . ?
C01B H01I 0.9800 . ?
C01B H01J 0.9800 . ?
C01B H01L 0.9800 . ?
C01B C01N 1.536(15) . ?
C01D H01N 0.9500 . ?
C01E C01V 1.519(16) . ?
C01E C02H 1.406(15) . ?
C01F H01F 1.0000 . ?
C01F C02E 1.524(16) . ?
C01F C02N 1.504(18) . ?
C01G H01G 1.0000 . ?
C01G C01O 1.508(18) . ?
C01G C02G 1.526(17) . ?
C01H C020 1.432(14) . ?
C01H C021 1.419(14) . ?
C01I H01O 0.9800 . ?
C01I H01P 0.9800 . ?
C01I H01Q 0.9800 . ?
C01I C01Z 1.512(16) . ?
C01J C01M 1.364(16) . ?
C01J C01Q 1.459(13) . ?
C01K H01K 0.9500 . ?
C01K C01M 1.375(16) . ?
C01K C027 1.352(19) . ?
C01M H01M 0.9500 . ?
C01N H01R 1.0000 . ?
C01N C02O 1.493(18) . ?
C01O H01A 0.9800 . ?
C01O H01B 0.9800 . ?
C01O H01C 0.9800 . ?
C01P H01S 1.0000 . ?
C01P C02J 1.497(19) . ?
C01P C02P 1.533(16) . ?
C01Q C020 1.389(18) . ?
C01Q C023 1.442(16) . ?
C01R H01T 0.9500 . ?
C01S H01U 0.9500 . ?
C01S C01T 1.414(16) . ?
C01T H01W 0.9500 . ?
C01V H01V 1.0000 . ?
C01V C02A 1.557(16) . ?
C01V C02B 1.528(17) . ?
C01W H01X 0.9800 . ?
C01W H01Y 0.9800 . ?
C01W H 0.9800 . ?
C01Y H01Z 0.9500 . ?
C01Y C026 1.413(16) . ?
C01Z H01 1.0000 . ?
C01Z C02D 1.550(18) . ?
C020 C029 1.410(15) . ?
C021 H021 0.9500 . ?
C021 C024 1.350(15) . ?
C022 H022 0.9500 . ?
C022 C024 1.394(17) . ?
C022 C029 1.400(18) . ?
C023 H023 0.9500 . ?
C023 C027 1.37(2) . ?
C024 H024 0.9500 . ?
C025 H025 0.9500 . ?
C025 C02C 1.382(17) . ?
C025 C02H 1.387(17) . ?
C026 H026 0.9500 . ?
C027 H027 0.9500 . ?
C029 H029 0.9500 . ?
C02A H02A 0.9800 . ?
C02A H02B 0.9800 . ?
C02A H02C 0.9800 . ?
C02B H02D 0.9800 . ?
C02B H02E 0.9800 . ?
C02B H02F 0.9800 . ?
C02C H02G 0.9500 . ?
C02D H02Y 0.9800 . ?
C02D HA 0.9800 . ?
C02D HB 0.9800 . ?
C02E H02H 0.9800 . ?
C02E H02I 0.9800 . ?
C02E H02J 0.9800 . ?
C02G H02K 0.9800 . ?
C02G H02L 0.9800 . ?
C02G H02M 0.9800 . ?
C02H H02N 0.9500 . ?
C02I H02O 1.0000 . ?
C02I C02R 1.53(2) . ?
C02I C02T 1.47(2) . ?
C02J H02Z 0.9800 . ?
C02J HC 0.9800 . ?
C02J HD 0.9800 . ?
C02N H02P 0.9800 . ?
C02N H02Q 0.9800 . ?
C02N H02R 0.9800 . ?
C02O H02 0.9800 . ?
C02O HE 0.9800 . ?
C02O HF 0.9800 . ?
C02P H1 0.9800 . ?
C02P HG 0.9800 . ?
C02P HH 0.9800 . ?
C02R H02S 0.9800 . ?
C02R H02T 0.9800 . ?
C02R H02U 0.9800 . ?
C02T H02V 0.9800 . ?
C02T H02W 0.9800 . ?
C02T H02X 0.9800 . ?

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
N007 Ag01 C01A 175.2(4) . . ?
N004 Ag02 C008 175.6(4) . . ?
C008 N003 C00P 117.0(8) . . ?
C008 N003 C01X 126.9(9) . . ?
C01X N003 C00P 116.1(8) . . ?
C00A N004 Ag02 125.6(6) . . ?
C00Z N004 Ag02 127.4(6) . . ?
C00Z N004 C00A 106.9(7) . . ?
C017 N005 C00G 122.8(8) . . ?
C01A N005 C00G 115.2(8) . . ?
C01A N005 C017 121.8(8) . . ?
C01A N006 C00Q 116.1(7) . . ?
C01A N006 C01C 124.8(8) . . ?
C01C N006 C00Q 119.1(8) . . ?
C01H N007 Ag01 128.6(6) . . ?
C01J N007 Ag01 125.4(6) . . ?
C01J N007 C01H 106.1(8) . . ?
N003 C008 Ag02 121.8(8) . . ?
N003 C008 N009 116.2(9) . . ?
N009 C008 Ag02 121.8(7) . . ?
C008 N009 C00Y 116.4(8) . . ?
C01U N009 C008 121.4(9) . . ?
C01U N009 C00Y 121.8(9) . . ?
N004 C00A C00T 110.0(9) . . ?
C00S C00A N004 128.2(9) . . ?
C00S C00A C00T 121.6(9) . . ?
H00D C00B H00E 109.5 . . ?
H00D C00B H00F 109.5 . . ?
H00E C00B H00F 109.5 . . ?
C01U C00B H00D 109.5 . . ?
C01U C00B H00E 109.5 . . ?
C01U C00B H00F 109.5 . . ?
H00A C00C H00B 109.5 . . ?
H00A C00C H00C 109.5 . . ?
H00B C00C H00C 109.5 . . ?
C017 C00C H00A 109.5 . . ?
C017 C00C H00B 109.5 . . ?
C017 C00C H00C 109.5 . . ?
C00Q C00E C02C 117.1(10) . . ?
C00Q C00E C02I 124.5(10) . . ?
C02C C00E C02I 118.4(10) . . ?
C00G C00F C00U 117.5(10) . . ?
C00G C00F C01F 124.5(9) . . ?
C00U C00F C01F 118.0(10) . . ?
C00F C00G N005 118.9(9) . . ?
C00F C00G C00I 122.2(10) . . ?
C00I C00G N005 118.8(9) . . ?
C00G C00I C01G 120.7(9) . . ?
C00X C00I C00G 117.8(10) . . ?
C00X C00I C01G 121.5(10) . . ?
C017 C00J H00J 118.4 . . ?
C017 C00J C01C 123.3(9) . . ?
C01C C00J H00J 118.4 . . ?
C00L C00K H00K 120.0 . . ?
C00L C00K C014 119.9(10) . . ?
C014 C00K H00K 120.0 . . ?
C00K C00L C01N 117.7(9) . . ?
C00Y C00L C00K 116.8(9) . . ?
C00Y C00L C01N 125.3(9) . . ?
C00U C00M H00M 119.4 . . ?
C00U C00M C00X 121.1(11) . . ?
C00X C00M H00M 119.4 . . ?
C00W C00N H00N 119.3 . . ?
C00W C00N C016 121.3(11) . . ?
C016 C00N H00N 119.3 . . ?
C00Y C00O C010 121.5(9) . . ?
C00Y C00O C01D 117.5(9) . . ?
C01D C00O C010 120.9(9) . . ?
C016 C00P N003 120.1(8) . . ?
C016 C00P C018 123.0(9) . . ?
C018 C00P N003 116.8(9) . . ?
C00E C00Q N006 119.4(9) . . ?
C00E C00Q C01E 123.1(9) . . ?
C01E C00Q N006 117.6(9) . . ?
C01U C00R H00R 121.3 . . ?
C01U C00R C01X 117.4(10) . . ?
C01X C00R H00R 121.3 . . ?
C00A C00S H00S 120.5 . . ?
C00A C00S C01Y 119.0(10) . . ?
C01Y C00S H00S 120.5 . . ?
C00A C00T C00V 106.2(8) . . ?
C019 C00T C00A 119.0(10) . . ?
C019 C00T C00V 134.4(10) . . ?
C00F C00U H00U 119.7 . . ?
C00M C00U C00F 120.7(11) . . ?
C00M C00U H00U 119.7 . . ?
C00Z C00V C00T 105.4(8) . . ?
C012 C00V C00T 134.2(9) . . ?
C012 C00V C00Z 120.3(10) . . ?
C00N C00W H00W 119.8 . . ?
C00N C00W C01R 120.4(11) . . ?
C01R C00W H00W 119.8 . . ?
C00I C00X H00X 119.7 . . ?
C00M C00X C00I 120.5(10) . . ?
C00M C00X H00X 119.7 . . ?
C00L C00Y N009 117.8(9) . . ?
C00O C00Y N009 118.8(9) . . ?
C00O C00Y C00L 123.4(10) . . ?
N004 C00Z C00V 111.4(8) . . ?
N004 C00Z C01T 129.0(8) . . ?
C01T C00Z C00V 119.6(9) . . ?
C00O C010 H010 107.3 . . ?
C00O C010 C015 112.5(9) . . ?
C00O C010 C01W 112.0(9) . . ?
C015 C010 H010 107.3 . . ?
C01W C010 H010 107.3 . . ?
C01W C010 C015 110.2(9) . . ?
C012 C011 H011 120.7 . . ?
C012 C011 C01S 118.6(10) . . ?
C01S C011 H011 120.7 . . ?
C00V C012 H012 119.9 . . ?
C011 C012 C00V 120.3(10) . . ?
C011 C012 H012 119.9 . . ?
C00K C014 H014 119.6 . . ?
C01D C014 C00K 120.9(10) . . ?
C01D C014 H014 119.6 . . ?
C010 C015 H01D 109.5 . . ?
C010 C015 H01E 109.5 . . ?
C010 C015 H01H 109.5 . . ?
H01D C015 H01E 109.5 . . ?
H01D C015 H01H 109.5 . . ?
H01E C015 H01H 109.5 . . ?
C00N C016 C01P 119.7(10) . . ?
C00P C016 C00N 116.8(9) . . ?
C00P C016 C01P 123.2(9) . . ?
C00C C017 N005 111.9(8) . . ?
C00J C017 N005 118.7(8) . . ?
C00J C017 C00C 129.3(9) . . ?
C00P C018 C01Z 123.1(9) . . ?
C01R C018 C00P 117.0(10) . . ?
C01R C018 C01Z 119.8(10) . . ?
C00T C019 H019 120.6 . . ?
C026 C019 C00T 118.8(10) . . ?
C026 C019 H019 120.6 . . ?
N005 C01A Ag01 122.8(7) . . ?
N006 C01A Ag01 122.1(7) . . ?
N006 C01A N005 114.8(8) . . ?
H01I C01B H01J 109.5 . . ?
H01I C01B H01L 109.5 . . ?
H01J C01B H01L 109.5 . . ?
C01N C01B H01I 109.5 . . ?
C01N C01B H01J 109.5 . . ?
C01N C01B H01L 109.5 . . ?
O00D C01C N006 117.9(9) . . ?
O00D C01C C00J 125.6(9) . . ?
C00J C01C N006 116.4(9) . . ?
C00O C01D H01N 119.5 . . ?
C014 C01D C00O 121.0(10) . . ?
C014 C01D H01N 119.5 . . ?
C00Q C01E C01V 123.9(9) . . ?
C00Q C01E C02H 117.9(10) . . ?
C02H C01E C01V 118.1(10) . . ?
C00F C01F H01F 107.3 . . ?
C02E C01F C00F 112.5(9) . . ?
C02E C01F H01F 107.3 . . ?
C02N C01F C00F 110.1(10) . . ?
C02N C01F H01F 107.3 . . ?
C02N C01F C02E 112.0(10) . . ?
C00I C01G H01G 107.9 . . ?
C01O C01G C00I 109.6(10) . . ?
C01O C01G H01G 107.9 . . ?
C01O C01G C02G 112.0(11) . . ?
C02G C01G C00I 111.3(11) . . ?
C02G C01G H01G 107.9 . . ?
N007 C01H C020 110.9(9) . . ?
N007 C01H C021 127.1(9) . . ?
C021 C01H C020 121.9(9) . . ?
H01O C01I H01P 109.5 . . ?
H01O C01I H01Q 109.5 . . ?
H01P C01I H01Q 109.5 . . ?
C01Z C01I H01O 109.5 . . ?
C01Z C01I H01P 109.5 . . ?
C01Z C01I H01Q 109.5 . . ?
N007 C01J C01Q 109.5(9) . . ?
C01M C01J N007 129.1(9) . . ?
C01M C01J C01Q 121.3(10) . . ?
C01M C01K H01K 119.3 . . ?
C027 C01K H01K 119.3 . . ?
C027 C01K C01M 121.4(12) . . ?
C01J C01M C01K 119.3(11) . . ?
C01J C01M H01M 120.4 . . ?
C01K C01M H01M 120.4 . . ?
C00L C01N C01B 111.4(10) . . ?
C00L C01N H01R 107.6 . . ?
C01B C01N H01R 107.6 . . ?
C02O C01N C00L 111.8(9) . . ?
C02O C01N C01B 110.6(9) . . ?
C02O C01N H01R 107.6 . . ?
C01G C01O H01A 109.5 . . ?
C01G C01O H01B 109.5 . . ?
C01G C01O H01C 109.5 . . ?
H01A C01O H01B 109.5 . . ?
H01A C01O H01C 109.5 . . ?
H01B C01O H01C 109.5 . . ?
C016 C01P H01S 106.8 . . ?
C016 C01P C02P 114.3(11) . . ?
C02J C01P C016 110.7(10) . . ?
C02J C01P H01S 106.8 . . ?
C02J C01P C02P 111.1(12) . . ?
C02P C01P H01S 106.8 . . ?
C020 C01Q C01J 107.1(9) . . ?
C020 C01Q C023 136.3(10) . . ?
C023 C01Q C01J 116.5(10) . . ?
C00W C01R H01T 119.3 . . ?
C018 C01R C00W 121.3(11) . . ?
C018 C01R H01T 119.3 . . ?
C011 C01S H01U 118.7 . . ?
C011 C01S C01T 122.6(10) . . ?
C01T C01S H01U 118.7 . . ?
C00Z C01T C01S 118.4(9) . . ?
C00Z C01T H01W 120.8 . . ?
C01S C01T H01W 120.8 . . ?
N009 C01U C00B 117.2(9) . . ?
N009 C01U C00R 123.8(10) . . ?
C00R C01U C00B 117.4(9) . . ?
C01E C01V H01V 107.5 . . ?
C01E C01V C02A 111.3(10) . . ?
C01E C01V C02B 112.6(10) . . ?
C02A C01V H01V 107.5 . . ?
C02B C01V H01V 107.5 . . ?
C02B C01V C02A 110.2(10) . . ?
C010 C01W H01X 109.5 . . ?
C010 C01W H01Y 109.5 . . ?
C010 C01W H 109.5 . . ?
H01X C01W H01Y 109.5 . . ?
H01X C01W H 109.5 . . ?
H01Y C01W H 109.5 . . ?
N003 C01X C00R 113.9(9) . . ?
O013 C01X N003 121.0(9) . . ?
O013 C01X C00R 125.1(10) . . ?
C00S C01Y H01Z 119.8 . . ?
C00S C01Y C026 120.3(11) . . ?
C026 C01Y H01Z 119.8 . . ?
C018 C01Z H01 108.5 . . ?
C018 C01Z C02D 109.4(10) . . ?
C01I C01Z C018 111.9(10) . . ?
C01I C01Z H01 108.5 . . ?
C01I C01Z C02D 109.9(10) . . ?
C02D C01Z H01 108.5 . . ?
C01Q C020 C01H 106.3(9) . . ?
C01Q C020 C029 134.5(11) . . ?
C029 C020 C01H 119.3(12) . . ?
C01H C021 H021 121.3 . . ?
C024 C021 C01H 117.5(10) . . ?
C024 C021 H021 121.3 . . ?
C024 C022 H022 118.2 . . ?
C024 C022 C029 123.7(11) . . ?
C029 C022 H022 118.2 . . ?
C01Q C023 H023 120.8 . . ?
C027 C023 C01Q 118.4(10) . . ?
C027 C023 H023 120.8 . . ?
C021 C024 C022 121.1(11) . . ?
C021 C024 H024 119.4 . . ?
C022 C024 H024 119.4 . . ?
C02C C025 H025 119.9 . . ?
C02C C025 C02H 120.3(11) . . ?
C02H C025 H025 119.9 . . ?
C019 C026 C01Y 120.6(10) . . ?
C019 C026 H026 119.7 . . ?
C01Y C026 H026 119.7 . . ?
C01K C027 C023 123.1(12) . . ?
C01K C027 H027 118.4 . . ?
C023 C027 H027 118.4 . . ?
C020 C029 H029 121.9 . . ?
C022 C029 C020 116.3(10) . . ?
C022 C029 H029 121.9 . . ?
C01V C02A H02A 109.5 . . ?
C01V C02A H02B 109.5 . . ?
C01V C02A H02C 109.5 . . ?
H02A C02A H02B 109.5 . . ?
H02A C02A H02C 109.5 . . ?
H02B C02A H02C 109.5 . . ?
C01V C02B H02D 109.5 . . ?
C01V C02B H02E 109.5 . . ?
C01V C02B H02F 109.5 . . ?
H02D C02B H02E 109.5 . . ?
H02D C02B H02F 109.5 . . ?
H02E C02B H02F 109.5 . . ?
C00E C02C H02G 119.3 . . ?
C025 C02C C00E 121.5(11) . . ?
C025 C02C H02G 119.3 . . ?
C01Z C02D H02Y 109.5 . . ?
C01Z C02D HA 109.5 . . ?
C01Z C02D HB 109.5 . . ?
H02Y C02D HA 109.5 . . ?
H02Y C02D HB 109.5 . . ?
HA C02D HB 109.5 . . ?
C01F C02E H02H 109.5 . . ?
C01F C02E H02I 109.5 . . ?
C01F C02E H02J 109.5 . . ?
H02H C02E H02I 109.5 . . ?
H02H C02E H02J 109.5 . . ?
H02I C02E H02J 109.5 . . ?
C01G C02G H02K 109.5 . . ?
C01G C02G H02L 109.5 . . ?
C01G C02G H02M 109.5 . . ?
H02K C02G H02L 109.5 . . ?
H02K C02G H02M 109.5 . . ?
H02L C02G H02M 109.5 . . ?
C01E C02H H02N 119.9 . . ?
C025 C02H C01E 120.2(10) . . ?
C025 C02H H02N 119.9 . . ?
C00E C02I H02O 107.7 . . ?
C00E C02I C02R 109.3(10) . . ?
C02R C02I H02O 107.7 . . ?
C02T C02I C00E 113.7(11) . . ?
C02T C02I H02O 107.7 . . ?
C02T C02I C02R 110.6(14) . . ?
C01P C02J H02Z 109.5 . . ?
C01P C02J HC 109.5 . . ?
C01P C02J HD 109.5 . . ?
H02Z C02J HC 109.5 . . ?
H02Z C02J HD 109.5 . . ?
HC C02J HD 109.5 . . ?
C01F C02N H02P 109.5 . . ?
C01F C02N H02Q 109.5 . . ?
C01F C02N H02R 109.5 . . ?
H02P C02N H02Q 109.5 . . ?
H02P C02N H02R 109.5 . . ?
H02Q C02N H02R 109.5 . . ?
C01N C02O H02 109.5 . . ?
C01N C02O HE 109.5 . . ?
C01N C02O HF 109.5 . . ?
H02 C02O HE 109.5 . . ?
H02 C02O HF 109.5 . . ?
HE C02O HF 109.5 . . ?
C01P C02P H1 109.5 . . ?
C01P C02P HG 109.5 . . ?
C01P C02P HH 109.5 . . ?
H1 C02P HG 109.5 . . ?
H1 C02P HH 109.5 . . ?
HG C02P HH 109.5 . . ?
C02I C02R H02S 109.5 . . ?
C02I C02R H02T 109.5 . . ?
C02I C02R H02U 109.5 . . ?
H02S C02R H02T 109.5 . . ?
H02S C02R H02U 109.5 . . ?
H02T C02R H02U 109.5 . . ?
C02I C02T H02V 109.5 . . ?
C02I C02T H02W 109.5 . . ?
C02I C02T H02X 109.5 . . ?
H02V C02T H02W 109.5 . . ?
H02V C02T H02X 109.5 . . ?
H02W C02T H02X 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ag01 N007 C01H C020 -179.6(8) . . . . ?
Ag01 N007 C01H C021 -0.4(15) . . . . ?
Ag01 N007 C01J C01M 2.0(14) . . . . ?
Ag01 N007 C01J C01Q 179.3(6) . . . . ?
Ag02 N004 C00A C00S -5.0(15) . . . . ?
Ag02 N004 C00A C00T -179.4(7) . . . . ?
Ag02 N004 C00Z C00V -179.5(6) . . . . ?
Ag02 N004 C00Z C01T 0.6(14) . . . . ?
Ag02 C008 N009 C00Y 7.7(12) . . . . ?
Ag02 C008 N009 C01U -179.4(7) . . . . ?
N003 C008 N009 C00Y -177.7(9) . . . . ?
N003 C008 N009 C01U -4.8(14) . . . . ?
N003 C00P C016 C00N -176.5(9) . . . . ?
N003 C00P C016 C01P 9.4(14) . . . . ?
N003 C00P C018 C01R 175.9(9) . . . . ?
N003 C00P C018 C01Z -7.3(14) . . . . ?
N004 C00A C00S C01Y -179.9(10) . . . . ?
N004 C00A C00T C00V -2.2(11) . . . . ?
N004 C00A C00T C019 -176.3(10) . . . . ?
N004 C00Z C01T C01S 177.4(10) . . . . ?
N005 C00G C00I C00X -176.9(9) . . . . ?
N005 C00G C00I C01G 1.8(14) . . . . ?
N006 C00Q C01E C01V -5.6(15) . . . . ?
N006 C00Q C01E C02H 178.1(9) . . . . ?
N007 C01H C020 C01Q -1.2(14) . . . . ?
N007 C01H C020 C029 177.6(11) . . . . ?
N007 C01H C021 C024 -175.9(10) . . . . ?
N007 C01J C01M C01K 176.0(10) . . . . ?
N007 C01J C01Q C020 2.0(12) . . . . ?
N007 C01J C01Q C023 -176.2(10) . . . . ?
C008 N003 C00P C016 -95.9(11) . . . . ?
C008 N003 C00P C018 87.8(11) . . . . ?
C008 N003 C01X C00R -2.9(14) . . . . ?
C008 N003 C01X O013 176.6(11) . . . . ?
C008 N009 C00Y C00L -87.0(11) . . . . ?
C008 N009 C00Y C00O 94.4(11) . . . . ?
C008 N009 C01U C00B 172.8(9) . . . . ?
C008 N009 C01U C00R 7.6(15) . . . . ?
C00A N004 C00Z C00V -0.9(10) . . . . ?
C00A N004 C00Z C01T 179.2(9) . . . . ?
C00A C00S C01Y C026 2.6(17) . . . . ?
C00A C00T C00V C00Z 1.6(10) . . . . ?
C00A C00T C00V C012 -179.9(10) . . . . ?
C00A C00T C019 C026 -7.9(17) . . . . ?
C00E C00Q C01E C01V 175.8(10) . . . . ?
C00E C00Q C01E C02H -0.5(15) . . . . ?
C00F C00G C00I C00X 4.3(15) . . . . ?
C00F C00G C00I C01G -177.0(9) . . . . ?
C00G N005 C017 C00C -0.8(14) . . . . ?
C00G N005 C017 C00J -178.2(10) . . . . ?
C00G N005 C01A Ag01 4.0(12) . . . . ?
C00G N005 C01A N006 177.9(9) . . . . ?
C00G C00F C00U C00M 0.9(16) . . . . ?
C00G C00F C01F C02E 124.2(11) . . . . ?
C00G C00F C01F C02N -110.1(12) . . . . ?
C00G C00I C00X C00M -3.5(16) . . . . ?
C00G C00I C01G C01O -98.6(12) . . . . ?
C00G C00I C01G C02G 136.9(11) . . . . ?
C00K C00L C00Y N009 -178.1(9) . . . . ?
C00K C00L C00Y C00O 0.4(15) . . . . ?
C00K C00L C01N C01B -64.9(13) . . . . ?
C00K C00L C01N C02O 59.3(13) . . . . ?
C00K C014 C01D C00O -4.0(17) . . . . ?
C00L C00K C014 C01D 7.7(17) . . . . ?
C00N C00W C01R C018 2.1(19) . . . . ?
C00N C016 C01P C02J -66.7(13) . . . . ?
C00N C016 C01P C02P 59.7(16) . . . . ?
C00P N003 C008 Ag02 -0.7(12) . . . . ?
C00P N003 C008 N009 -175.3(8) . . . . ?
C00P N003 C01X C00R 175.1(8) . . . . ?
C00P N003 C01X O013 -5.4(14) . . . . ?
C00P C016 C01P C02J 107.3(12) . . . . ?
C00P C016 C01P C02P -126.3(13) . . . . ?
C00P C018 C01R C00W -0.5(17) . . . . ?
C00P C018 C01Z C01I 120.3(12) . . . . ?
C00P C018 C01Z C02D -117.6(12) . . . . ?
C00Q N006 C01A Ag01 -1.9(12) . . . . ?
C00Q N006 C01A N005 -175.9(9) . . . . ?
C00Q N006 C01C O00D -4.8(15) . . . . ?
C00Q N006 C01C C00J 173.3(9) . . . . ?
C00Q C00E C02C C025 -2.6(15) . . . . ?
C00Q C00E C02I C02R 108.9(13) . . . . ?
C00Q C00E C02I C02T -127.0(15) . . . . ?
C00Q C01E C01V C02A -115.4(12) . . . . ?
C00Q C01E C01V C02B 120.2(12) . . . . ?
C00Q C01E C02H C025 -0.5(16) . . . . ?
C00S C00A C00T C00V -177.0(9) . . . . ?
C00S C00A C00T C019 8.8(16) . . . . ?
C00S C01Y C026 C019 -2.0(19) . . . . ?
C00T C00A C00S C01Y -6.1(15) . . . . ?
C00T C00V C00Z N004 -0.4(10) . . . . ?
C00T C00V C00Z C01T 179.5(8) . . . . ?
C00T C00V C012 C011 -176.1(11) . . . . ?
C00T C019 C026 C01Y 5(2) . . . . ?
C00U C00F C00G N005 178.2(9) . . . . ?
C00U C00F C00G C00I -3.0(15) . . . . ?
C00U C00F C01F C02E -54.6(13) . . . . ?
C00U C00F C01F C02N 71.0(13) . . . . ?
C00U C00M C00X C00I 1.6(17) . . . . ?
C00V C00T C019 C026 180.0(12) . . . . ?
C00V C00Z C01T C01S -2.5(14) . . . . ?
C00W C00N C016 C00P 2.0(16) . . . . ?
C00W C00N C016 C01P 176.3(11) . . . . ?
C00X C00I C01G C01O 80.1(14) . . . . ?
C00X C00I C01G C02G -44.4(15) . . . . ?
C00X C00M C00U C00F -0.3(18) . . . . ?
C00Y N009 C01U C00B -14.7(14) . . . . ?
C00Y N009 C01U C00R -179.9(9) . . . . ?
C00Y C00L C01N C01B 118.9(11) . . . . ?
C00Y C00L C01N C02O -116.9(11) . . . . ?
C00Y C00O C010 C015 137.8(11) . . . . ?
C00Y C00O C010 C01W -97.4(12) . . . . ?
C00Y C00O C01D C014 -1.3(15) . . . . ?
C00Z N004 C00A C00S 176.3(10) . . . . ?
C00Z N004 C00A C00T 2.0(11) . . . . ?
C00Z C00V C012 C011 2.2(14) . . . . ?
C010 C00O C00Y N009 0.5(14) . . . . ?
C010 C00O C00Y C00L -178.0(9) . . . . ?
C010 C00O C01D C014 179.8(10) . . . . ?
C011 C01S C01T C00Z 1.6(16) . . . . ?
C012 C00V C00Z N004 -179.2(8) . . . . ?
C012 C00V C00Z C01T 0.7(13) . . . . ?
C012 C011 C01S C01T 1.3(18) . . . . ?
C014 C00K C00L C00Y -5.7(16) . . . . ?
C014 C00K C00L C01N 177.7(10) . . . . ?
C016 C00N C00W C01R -2.9(18) . . . . ?
C016 C00P C018 C01R -0.4(15) . . . . ?
C016 C00P C018 C01Z 176.5(10) . . . . ?
C017 N005 C00G C00F 93.6(11) . . . . ?
C017 N005 C00G C00I -85.3(12) . . . . ?
C017 N005 C01A Ag01 -172.9(7) . . . . ?
C017 N005 C01A N006 1.0(14) . . . . ?
C017 C00J C01C N006 4.1(16) . . . . ?
C017 C00J C01C O00D -177.9(12) . . . . ?
C018 C00P C016 C00N -0.3(14) . . . . ?
C018 C00P C016 C01P -174.5(10) . . . . ?
C019 C00T C00V C00Z 174.4(12) . . . . ?
C019 C00T C00V C012 -7(2) . . . . ?
C01A N005 C00G C00F -83.3(11) . . . . ?
C01A N005 C00G C00I 97.9(11) . . . . ?
C01A N005 C017 C00C 175.9(9) . . . . ?
C01A N005 C017 C00J -1.5(15) . . . . ?
C01A N006 C00Q C00E -92.8(11) . . . . ?
C01A N006 C00Q C01E 88.5(11) . . . . ?
C01A N006 C01C O00D 177.2(10) . . . . ?
C01A N006 C01C C00J -4.7(15) . . . . ?
C01C N006 C00Q C00E 89.0(12) . . . . ?
C01C N006 C00Q C01E -89.7(11) . . . . ?
C01C N006 C01A Ag01 176.1(8) . . . . ?
C01C N006 C01A N005 2.2(15) . . . . ?
C01C C00J C017 N005 -1.2(16) . . . . ?
C01C C00J C017 C00C -178.1(11) . . . . ?
C01D C00O C00Y N009 -178.4(9) . . . . ?
C01D C00O C00Y C00L 3.1(15) . . . . ?
C01D C00O C010 C015 -43.3(14) . . . . ?
C01D C00O C010 C01W 81.5(12) . . . . ?
C01F C00F C00G N005 -0.7(14) . . . . ?
C01F C00F C00G C00I 178.1(9) . . . . ?
C01F C00F C00U C00M 179.9(10) . . . . ?
C01G C00I C00X C00M 177.8(10) . . . . ?
C01H N007 C01J C01M 180.0(10) . . . . ?
C01H N007 C01J C01Q -2.7(10) . . . . ?
C01H C020 C029 C022 2.0(19) . . . . ?
C01H C021 C024 C022 -5.3(16) . . . . ?
C01J N007 C01H C020 2.4(12) . . . . ?
C01J N007 C01H C021 -178.3(10) . . . . ?
C01J C01Q C020 C01H -0.4(14) . . . . ?
C01J C01Q C020 C029 -179.1(16) . . . . ?
C01J C01Q C023 C027 -0.3(17) . . . . ?
C01M C01J C01Q C020 179.5(11) . . . . ?
C01M C01J C01Q C023 1.4(15) . . . . ?
C01M C01K C027 C023 2(2) . . . . ?
C01N C00L C00Y N009 -1.9(15) . . . . ?
C01N C00L C00Y C00O 176.6(10) . . . . ?
C01Q C01J C01M C01K -1.0(15) . . . . ?
C01Q C020 C029 C022 -179.5(15) . . . . ?
C01Q C023 C027 C01K -1(2) . . . . ?
C01R C018 C01Z C01I -62.9(14) . . . . ?
C01R C018 C01Z C02D 59.2(14) . . . . ?
C01S C011 C012 C00V -3.1(16) . . . . ?
C01U N009 C00Y C00L 100.2(11) . . . . ?
C01U N009 C00Y C00O -78.4(13) . . . . ?
C01U C00R C01X N003 4.8(13) . . . . ?
C01U C00R C01X O013 -174.7(11) . . . . ?
C01V C01E C02H C025 -177.0(11) . . . . ?
C01X N003 C008 Ag02 177.3(7) . . . . ?
C01X N003 C008 N009 2.7(15) . . . . ?
C01X N003 C00P C016 85.9(11) . . . . ?
C01X N003 C00P C018 -90.4(11) . . . . ?
C01X C00R C01U N009 -7.5(15) . . . . ?
C01X C00R C01U C00B -172.7(8) . . . . ?
C01Z C018 C01R C00W -177.4(11) . . . . ?
C020 C01H C021 C024 3.2(17) . . . . ?
C020 C01Q C023 C027 -177.8(14) . . . . ?
C021 C01H C020 C01Q 179.5(10) . . . . ?
C021 C01H C020 C029 -1.6(19) . . . . ?
C023 C01Q C020 C01H 177.2(13) . . . . ?
C023 C01Q C020 C029 -1(3) . . . . ?
C024 C022 C029 C020 -4.3(19) . . . . ?
C027 C01K C01M C01J -0.4(17) . . . . ?
C029 C022 C024 C021 6.2(19) . . . . ?
C02C C00E C00Q N006 -176.6(9) . . . . ?
C02C C00E C00Q C01E 2.0(15) . . . . ?
C02C C00E C02I C02R -70.0(14) . . . . ?
C02C C00E C02I C02T 54.2(17) . . . . ?
C02C C025 C02H C01E -0.1(18) . . . . ?
C02H C01E C01V C02A 60.8(14) . . . . ?
C02H C01E C01V C02B -63.5(14) . . . . ?
C02H C025 C02C C00E 1.7(17) . . . . ?
C02I C00E C00Q N006 4.6(15) . . . . ?
C02I C00E C00Q C01E -176.8(10) . . . . ?
C02I C00E C02C C025 176.3(10) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.035 -0.133 0.394 131.3 37.0 ?
2 -0.035 0.133 0.894 131.3 38.4 ?
3 0.209 0.127 0.146 127.9 41.2 ?
4 0.291 0.627 0.646 127.9 41.1 ?
5 0.465 0.367 0.894 131.3 37.4 ?
6 0.535 0.633 0.394 131.3 37.9 ?
7 0.709 0.373 0.146 127.9 40.6 ?
8 0.791 -0.127 0.646 127.9 40.4 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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
;
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.522(12)
2 0.478(12)

####################################################################### 
# 
# 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_cu_MAPhAuCz_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2117675'
loop_
_audit_author_name
_audit_author_address
'Tian-yi Li'
;University of Science and Technology Beijing
China
;
_audit_update_record             
;
2021-10-25 deposited with the CCDC.	2022-02-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H48 Au N3 O'
_chemical_formula_weight         855.84

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'
Au Au -4.4197 7.2980 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.113(5)
_cell_length_b                   13.346(5)
_cell_length_c                   33.166(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4034(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9907
_cell_measurement_theta_min      5.35
_cell_measurement_theta_max      69.60

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_F_000             1728
_exptl_transmission_factor_min   0.5926
_exptl_transmission_factor_max   0.7532
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    7.129
_shelx_estimated_absorpt_T_min   0.815
_shelx_estimated_absorpt_T_max   0.815
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            50861
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         5.335
_diffrn_reflns_theta_max         69.307
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             7359
_reflns_number_gt                7335
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.751
_reflns_Friedel_fraction_max     0.961
_reflns_Friedel_fraction_full    0.985

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0200P)²+1.0316P] 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_abs_structure_details 
;
 Flack x determined using 3129 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.0504(19)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7359
_refine_ls_number_parameters     468
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0153
_refine_ls_R_factor_gt           0.0151
_refine_ls_wR_factor_ref         0.0378
_refine_ls_wR_factor_gt          0.0377
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.004
_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
Au01 Au 0.28501(2) 0.56491(2) 0.39760(2) 0.01487(4) Uani 1 1 d . . . . .
C1 C -0.0300(5) 0.5330(4) 0.31695(17) 0.0557(13) Uani 1 1 d . . . . .
H1A H -0.0915 0.5828 0.3033 0.084 Uiso 1 1 calc R U . . .
H1B H -0.0146 0.5534 0.3450 0.084 Uiso 1 1 calc R U . . .
H1C H -0.0788 0.4676 0.3163 0.084 Uiso 1 1 calc R U . . .
C0C C 0.1362(4) 0.5036(3) 0.49206(10) 0.0231(7) Uani 1 1 d . . . . .
H0C H 0.2045 0.4587 0.4801 0.028 Uiso 1 1 calc R U . . .
N002 N 0.4264(3) 0.53418(19) 0.31917(8) 0.0168(5) Uani 1 1 d . . . . .
N003 N 0.1539(3) 0.6336(2) 0.43761(8) 0.0178(5) Uani 1 1 d . . . . .
N004 N 0.4798(3) 0.40888(18) 0.36560(7) 0.0142(5) Uani 1 1 d . . . . .
C5 C 0.4106(3) 0.4964(2) 0.35688(9) 0.0141(6) Uani 1 1 d . . . . .
O006 O 0.5304(3) 0.53250(19) 0.25616(7) 0.0288(6) Uani 1 1 d . . . . .
C7 C 0.1018(3) 0.5950(2) 0.47387(9) 0.0167(6) Uani 1 1 d . . . . .
C8 C 0.0856(3) 0.7251(2) 0.43167(9) 0.0173(6) Uani 1 1 d . . . . .
C9 C 0.3513(4) 0.6278(2) 0.30944(9) 0.0193(6) Uani 1 1 d . . . . .
C0A C 0.1174(4) 0.5257(3) 0.29562(14) 0.0386(10) Uani 1 1 d . . . . .
H0A H 0.1764 0.4731 0.3097 0.046 Uiso 1 1 calc R U . . .
C00B C 0.5145(4) 0.4899(3) 0.28848(10) 0.0199(7) Uani 1 1 d . . . . .
C00D C 0.2040(5) 0.6235(3) 0.29764(10) 0.0280(7) Uani 1 1 d . . . . .
C0E C 0.1032(4) 0.7920(3) 0.39956(12) 0.0254(7) Uani 1 1 d . . . . .
H0E H 0.1681 0.7775 0.3779 0.030 Uiso 1 1 calc R U . . .
C00F C 0.4675(3) 0.3728(2) 0.40726(9) 0.0167(6) Uani 1 1 d . . . . .
C0G C 0.1375(5) 0.7147(3) 0.28757(12) 0.0348(9) Uani 1 1 d . . . . .
H0G H 0.0386 0.7149 0.2786 0.042 Uiso 1 1 calc R U . . .
C0H C 0.4302(4) 0.7169(2) 0.31298(10) 0.0253(7) Uani 1 1 d . . . . .
C0I C 0.5765(4) 0.3952(2) 0.29958(9) 0.0204(6) Uani 1 1 d . . . . .
H0I H 0.6319 0.3592 0.2801 0.024 Uiso 1 1 calc R U . . .
C0J C 0.3693(4) 0.2947(3) 0.41552(10) 0.0237(7) Uani 1 1 d . . . . .
C0K C 0.5560(4) 0.4191(3) 0.43646(9) 0.0223(7) Uani 1 1 d . . . . .
C00L C 0.0671(4) 0.4808(3) 0.52816(11) 0.0296(8) Uani 1 1 d . . . . .
H00L H 0.0885 0.4190 0.5411 0.035 Uiso 1 1 calc R U . . .
C00M C 0.7234(4) 0.0591(3) 0.35931(10) 0.0299(7) Uani 1 1 d . . . . .
H00M H 0.7591 -0.0068 0.3639 0.036 Uiso 1 1 calc R U . . .
C00N C 0.0001(4) 0.6621(3) 0.49121(9) 0.0196(6) Uani 1 1 d . . . . .
C00O C 0.6165(3) 0.2533(2) 0.34612(9) 0.0182(6) Uani 1 1 d . . . . .
C00P C -0.0117(4) 0.7459(3) 0.46394(10) 0.0203(6) Uani 1 1 d . . . . .
C00Q C 0.6582(4) 0.5075(3) 0.42738(11) 0.0277(8) Uani 1 1 d . . . . .
H00Q H 0.6370 0.5306 0.3993 0.033 Uiso 1 1 calc R U . . .
C00R C 0.2123(5) 0.8040(3) 0.29041(11) 0.0354(9) Uani 1 1 d . . . . .
H00R H 0.1644 0.8649 0.2837 0.042 Uiso 1 1 calc R U . . .
C00S C 0.7612(4) 0.1366(3) 0.38526(10) 0.0248(7) Uani 1 1 d . . . . .
H00S H 0.8246 0.1238 0.4074 0.030 Uiso 1 1 calc R U . . .
C00T C 0.5886(4) 0.7216(3) 0.32788(12) 0.0310(8) Uani 1 1 d . . . . .
H00T H 0.6236 0.6513 0.3319 0.037 Uiso 1 1 calc R U . . .
C00V C 0.4553(5) 0.3014(4) 0.48464(11) 0.0395(10) Uani 1 1 d . . . . .
H00V H 0.4540 0.2748 0.5112 0.047 Uiso 1 1 calc R U . . .
C00W C -0.0680(4) 0.6374(3) 0.52794(10) 0.0294(8) Uani 1 1 d . . . . .
H00W H -0.1361 0.6819 0.5401 0.035 Uiso 1 1 calc R U . . .
C00X C 0.5594(3) 0.3550(2) 0.33676(9) 0.0171(6) Uani 1 1 d . . . . .
C00Y C 0.2557(5) 0.1383(3) 0.38381(15) 0.0463(12) Uani 1 1 d . . . . .
H00A H 0.1967 0.1162 0.3607 0.069 Uiso 1 1 calc R U . . .
H00B H 0.2099 0.1151 0.4089 0.069 Uiso 1 1 calc R U . . .
H00C H 0.3548 0.1103 0.3816 0.069 Uiso 1 1 calc R U . . .
C00Z C -0.0336(4) 0.5467(3) 0.54595(10) 0.0332(9) Uani 1 1 d . . . . .
H00Z H -0.0790 0.5290 0.5707 0.040 Uiso 1 1 calc R U . . .
C010 C 0.3570(5) 0.8055(3) 0.30307(11) 0.0310(8) Uani 1 1 d . . . . .
H010 H 0.4073 0.8677 0.3050 0.037 Uiso 1 1 calc R U . . .
C011 C -0.0931(4) 0.8346(3) 0.46379(11) 0.0287(8) Uani 1 1 d . . . . .
H011 H -0.1594 0.8491 0.4851 0.034 Uiso 1 1 calc R U . . .
C012 C 0.1097(4) 0.2998(3) 0.39032(15) 0.0417(11) Uani 1 1 d . . . . .
H01A H 0.1165 0.3731 0.3894 0.063 Uiso 1 1 calc R U . . .
H01B H 0.0711 0.2789 0.4166 0.063 Uiso 1 1 calc R U . . .
H01C H 0.0439 0.2765 0.3689 0.063 Uiso 1 1 calc R U . . .
C013 C 0.6282(5) 0.5956(3) 0.45589(12) 0.0378(9) Uani 1 1 d . . . . .
H01D H 0.6906 0.6524 0.4484 0.057 Uiso 1 1 calc R U . . .
H01E H 0.6499 0.5755 0.4837 0.057 Uiso 1 1 calc R U . . .
H01F H 0.5248 0.6153 0.4538 0.057 Uiso 1 1 calc R U . . .
C014 C 0.0223(4) 0.8805(3) 0.40042(12) 0.0312(8) Uani 1 1 d . . . . .
H014 H 0.0335 0.9278 0.3792 0.037 Uiso 1 1 calc R U . . .
C015 C 0.2645(4) 0.2539(3) 0.38406(12) 0.0286(8) Uani 1 1 d . . . . .
H015 H 0.3007 0.2758 0.3570 0.034 Uiso 1 1 calc R U . . .
C016 C 0.3654(5) 0.2597(3) 0.45537(12) 0.0351(9) Uani 1 1 d . . . . .
H016 H 0.3005 0.2068 0.4624 0.042 Uiso 1 1 calc R U . . .
C017 C 0.5465(4) 0.3808(3) 0.47578(11) 0.0316(9) Uani 1 1 d . . . . .
H017 H 0.6038 0.4101 0.4966 0.038 Uiso 1 1 calc R U . . .
C018 C 0.6327(5) 0.0792(3) 0.32662(11) 0.0336(8) Uani 1 1 d . . . . .
H018 H 0.6054 0.0263 0.3089 0.040 Uiso 1 1 calc R U . . .
C019 C -0.0756(5) 0.9009(3) 0.43215(12) 0.0342(9) Uani 1 1 d . . . . .
H019 H -0.1307 0.9613 0.4318 0.041 Uiso 1 1 calc R U . . .
C01A C 0.5815(4) 0.1757(3) 0.31949(10) 0.0280(8) Uani 1 1 d . . . . .
H01G H 0.5225 0.1889 0.2965 0.034 Uiso 1 1 calc R U . . .
C01B C 0.8198(4) 0.4782(3) 0.42926(15) 0.0429(11) Uani 1 1 d . . . . .
H01H H 0.8422 0.4316 0.4073 0.064 Uiso 1 1 calc R U . . .
H01I H 0.8404 0.4458 0.4552 0.064 Uiso 1 1 calc R U . . .
H01J H 0.8807 0.5383 0.4265 0.064 Uiso 1 1 calc R U . . .
C01C C 0.7069(4) 0.2327(2) 0.37901(9) 0.0206(6) Uani 1 1 d . . . . .
H01K H 0.7316 0.2847 0.3973 0.025 Uiso 1 1 calc R U . . .
C01D C 0.0972(8) 0.4924(6) 0.2522(2) 0.081(2) Uani 1 1 d . . . . .
H01L H 0.0420 0.5436 0.2374 0.122 Uiso 1 1 calc R U . . .
H01M H 0.0431 0.4290 0.2516 0.122 Uiso 1 1 calc R U . . .
H01N H 0.1935 0.4831 0.2396 0.122 Uiso 1 1 calc R U . . .
C01E C 0.6894(5) 0.7714(3) 0.29703(15) 0.0463(11) Uani 1 1 d . . . . .
H01O H 0.6882 0.7328 0.2719 0.069 Uiso 1 1 calc R U . . .
H01P H 0.7897 0.7737 0.3077 0.069 Uiso 1 1 calc R U . . .
H01Q H 0.6551 0.8398 0.2917 0.069 Uiso 1 1 calc R U . . .
C01F C 0.5954(5) 0.7752(3) 0.36883(14) 0.0457(11) Uani 1 1 d . . . . .
H01R H 0.5616 0.8444 0.3657 0.069 Uiso 1 1 calc R U . . .
H01S H 0.6968 0.7750 0.3787 0.069 Uiso 1 1 calc R U . . .
H01T H 0.5323 0.7402 0.3882 0.069 Uiso 1 1 calc R 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
Au01 C5 1.993(3) . ?
Au01 N003 2.007(3) . ?
C1 C0A 1.521(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C0C C00L 1.387(5) . ?
C0C C7 1.396(5) . ?
C0C H0C 0.9500 . ?
N002 C5 1.356(4) . ?
N002 C00B 1.424(4) . ?
N002 C9 1.460(4) . ?
N003 C8 1.385(4) . ?
N003 C7 1.392(4) . ?
N004 C5 1.358(4) . ?
N004 C00X 1.399(4) . ?
N004 C00F 1.467(4) . ?
O006 C00B 1.222(4) . ?
C7 C00N 1.411(5) . ?
C8 C0E 1.399(5) . ?
C8 C00P 1.418(4) . ?
C9 C0H 1.395(5) . ?
C9 C00D 1.399(5) . ?
C0A C01D 1.518(7) . ?
C0A C00D 1.526(6) . ?
C0A H0A 1.0000 . ?
C00B C0I 1.433(5) . ?
C00D C0G 1.399(5) . ?
C0E C014 1.393(5) . ?
C0E H0E 0.9500 . ?
C00F C0J 1.401(5) . ?
C00F C0K 1.403(5) . ?
C0G C00R 1.376(6) . ?
C0G H0G 0.9500 . ?
C0H C010 1.397(5) . ?
C0H C00T 1.528(6) . ?
C0I C00X 1.354(5) . ?
C0I H0I 0.9500 . ?
C0J C016 1.402(5) . ?
C0J C015 1.516(5) . ?
C0K C017 1.403(5) . ?
C0K C00Q 1.533(5) . ?
C00L C00Z 1.402(6) . ?
C00L H00L 0.9500 . ?
C00M C00S 1.388(5) . ?
C00M C018 1.389(5) . ?
C00M H00M 0.9500 . ?
C00N C00W 1.406(5) . ?
C00N C00P 1.443(5) . ?
C00O C01C 1.395(5) . ?
C00O C01A 1.399(5) . ?
C00O C00X 1.487(4) . ?
C00P C011 1.396(5) . ?
C00Q C01B 1.525(5) . ?
C00Q C013 1.534(5) . ?
C00Q H00Q 1.0000 . ?
C00R C010 1.384(6) . ?
C00R H00R 0.9500 . ?
C00S C01C 1.390(5) . ?
C00S H00S 0.9500 . ?
C00T C01E 1.527(5) . ?
C00T C01F 1.536(6) . ?
C00T H00T 1.0000 . ?
C00V C017 1.379(7) . ?
C00V C016 1.387(6) . ?
C00V H00V 0.9500 . ?
C00W C00Z 1.385(6) . ?
C00W H00W 0.9500 . ?
C00Y C015 1.544(5) . ?
C00Y H00A 0.9800 . ?
C00Y H00B 0.9800 . ?
C00Y H00C 0.9800 . ?
C00Z H00Z 0.9500 . ?
C010 H010 0.9500 . ?
C011 C019 1.382(6) . ?
C011 H011 0.9500 . ?
C012 C015 1.552(5) . ?
C012 H01A 0.9800 . ?
C012 H01B 0.9800 . ?
C012 H01C 0.9800 . ?
C013 H01D 0.9800 . ?
C013 H01E 0.9800 . ?
C013 H01F 0.9800 . ?
C014 C019 1.406(6) . ?
C014 H014 0.9500 . ?
C015 H015 1.0000 . ?
C016 H016 0.9500 . ?
C017 H017 0.9500 . ?
C018 C01A 1.390(5) . ?
C018 H018 0.9500 . ?
C019 H019 0.9500 . ?
C01A H01G 0.9500 . ?
C01B H01H 0.9800 . ?
C01B H01I 0.9800 . ?
C01B H01J 0.9800 . ?
C01C H01K 0.9500 . ?
C01D H01L 0.9800 . ?
C01D H01M 0.9800 . ?
C01D H01N 0.9800 . ?
C01E H01O 0.9800 . ?
C01E H01P 0.9800 . ?
C01E H01Q 0.9800 . ?
C01F H01R 0.9800 . ?
C01F H01S 0.9800 . ?
C01F H01T 0.9800 . ?

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
C5 Au01 N003 178.47(12) . . ?
C0A C1 H1A 109.5 . . ?
C0A C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C0A C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C00L C0C C7 117.6(3) . . ?
C00L C0C H0C 121.2 . . ?
C7 C0C H0C 121.2 . . ?
C5 N002 C00B 124.4(3) . . ?
C5 N002 C9 118.2(3) . . ?
C00B N002 C9 117.4(3) . . ?
C8 N003 C7 107.2(3) . . ?
C8 N003 Au01 125.2(2) . . ?
C7 N003 Au01 127.3(2) . . ?
C5 N004 C00X 122.4(3) . . ?
C5 N004 C00F 116.6(2) . . ?
C00X N004 C00F 121.0(2) . . ?
N002 C5 N004 117.8(3) . . ?
N002 C5 Au01 121.0(2) . . ?
N004 C5 Au01 121.1(2) . . ?
N003 C7 C0C 128.3(3) . . ?
N003 C7 C00N 110.0(3) . . ?
C0C C7 C00N 121.7(3) . . ?
N003 C8 C0E 128.3(3) . . ?
N003 C8 C00P 110.3(3) . . ?
C0E C8 C00P 121.4(3) . . ?
C0H C9 C00D 123.5(3) . . ?
C0H C9 N002 118.0(3) . . ?
C00D C9 N002 118.5(3) . . ?
C01D C0A C1 110.6(4) . . ?
C01D C0A C00D 110.8(4) . . ?
C1 C0A C00D 112.4(4) . . ?
C01D C0A H0A 107.6 . . ?
C1 C0A H0A 107.6 . . ?
C00D C0A H0A 107.6 . . ?
O006 C00B N002 120.1(3) . . ?
O006 C00B C0I 126.1(3) . . ?
N002 C00B C0I 113.9(3) . . ?
C0G C00D C9 116.5(4) . . ?
C0G C00D C0A 120.6(4) . . ?
C9 C00D C0A 122.8(3) . . ?
C014 C0E C8 117.7(3) . . ?
C014 C0E H0E 121.1 . . ?
C8 C0E H0E 121.1 . . ?
C0J C00F C0K 124.0(3) . . ?
C0J C00F N004 118.5(3) . . ?
C0K C00F N004 117.5(3) . . ?
C00R C0G C00D 121.5(4) . . ?
C00R C0G H0G 119.3 . . ?
C00D C0G H0G 119.3 . . ?
C9 C0H C010 117.1(4) . . ?
C9 C0H C00T 123.3(3) . . ?
C010 C0H C00T 119.5(3) . . ?
C00X C0I C00B 122.5(3) . . ?
C00X C0I H0I 118.7 . . ?
C00B C0I H0I 118.7 . . ?
C00F C0J C016 116.6(3) . . ?
C00F C0J C015 122.4(3) . . ?
C016 C0J C015 120.9(3) . . ?
C017 C0K C00F 116.5(3) . . ?
C017 C0K C00Q 120.0(3) . . ?
C00F C0K C00Q 123.5(3) . . ?
C0C C00L C00Z 121.5(3) . . ?
C0C C00L H00L 119.2 . . ?
C00Z C00L H00L 119.2 . . ?
C00S C00M C018 119.2(3) . . ?
C00S C00M H00M 120.4 . . ?
C018 C00M H00M 120.4 . . ?
C00W C00N C7 119.6(3) . . ?
C00W C00N C00P 133.8(3) . . ?
C7 C00N C00P 106.6(3) . . ?
C01C C00O C01A 118.8(3) . . ?
C01C C00O C00X 123.4(3) . . ?
C01A C00O C00X 117.7(3) . . ?
C011 C00P C8 119.7(3) . . ?
C011 C00P C00N 134.4(3) . . ?
C8 C00P C00N 105.9(3) . . ?
C01B C00Q C0K 112.4(3) . . ?
C01B C00Q C013 110.1(3) . . ?
C0K C00Q C013 111.2(3) . . ?
C01B C00Q H00Q 107.6 . . ?
C0K C00Q H00Q 107.6 . . ?
C013 C00Q H00Q 107.6 . . ?
C0G C00R C010 120.4(3) . . ?
C0G C00R H00R 119.8 . . ?
C010 C00R H00R 119.8 . . ?
C00M C00S C01C 120.4(3) . . ?
C00M C00S H00S 119.8 . . ?
C01C C00S H00S 119.8 . . ?
C01E C00T C0H 111.7(3) . . ?
C01E C00T C01F 111.4(3) . . ?
C0H C00T C01F 110.1(3) . . ?
C01E C00T H00T 107.8 . . ?
C0H C00T H00T 107.8 . . ?
C01F C00T H00T 107.8 . . ?
C017 C00V C016 121.0(3) . . ?
C017 C00V H00V 119.5 . . ?
C016 C00V H00V 119.5 . . ?
C00Z C00W C00N 118.6(3) . . ?
C00Z C00W H00W 120.7 . . ?
C00N C00W H00W 120.7 . . ?
C0I C00X N004 118.6(3) . . ?
C0I C00X C00O 120.8(3) . . ?
N004 C00X C00O 120.5(3) . . ?
C015 C00Y H00A 109.5 . . ?
C015 C00Y H00B 109.5 . . ?
H00A C00Y H00B 109.5 . . ?
C015 C00Y H00C 109.5 . . ?
H00A C00Y H00C 109.5 . . ?
H00B C00Y H00C 109.5 . . ?
C00W C00Z C00L 121.0(3) . . ?
C00W C00Z H00Z 119.5 . . ?
C00L C00Z H00Z 119.5 . . ?
C00R C010 C0H 120.9(4) . . ?
C00R C010 H010 119.6 . . ?
C0H C010 H010 119.6 . . ?
C019 C011 C00P 119.0(3) . . ?
C019 C011 H011 120.5 . . ?
C00P C011 H011 120.5 . . ?
C015 C012 H01A 109.5 . . ?
C015 C012 H01B 109.5 . . ?
H01A C012 H01B 109.5 . . ?
C015 C012 H01C 109.5 . . ?
H01A C012 H01C 109.5 . . ?
H01B C012 H01C 109.5 . . ?
C00Q C013 H01D 109.5 . . ?
C00Q C013 H01E 109.5 . . ?
H01D C013 H01E 109.5 . . ?
C00Q C013 H01F 109.5 . . ?
H01D C013 H01F 109.5 . . ?
H01E C013 H01F 109.5 . . ?
C0E C014 C019 121.0(3) . . ?
C0E C014 H014 119.5 . . ?
C019 C014 H014 119.5 . . ?
C0J C015 C00Y 113.3(3) . . ?
C0J C015 C012 109.8(3) . . ?
C00Y C015 C012 110.4(3) . . ?
C0J C015 H015 107.7 . . ?
C00Y C015 H015 107.7 . . ?
C012 C015 H015 107.7 . . ?
C00V C016 C0J 120.8(4) . . ?
C00V C016 H016 119.6 . . ?
C0J C016 H016 119.6 . . ?
C00V C017 C0K 121.0(4) . . ?
C00V C017 H017 119.5 . . ?
C0K C017 H017 119.5 . . ?
C00M C018 C01A 120.7(3) . . ?
C00M C018 H018 119.6 . . ?
C01A C018 H018 119.6 . . ?
C011 C019 C014 121.2(3) . . ?
C011 C019 H019 119.4 . . ?
C014 C019 H019 119.4 . . ?
C018 C01A C00O 120.2(3) . . ?
C018 C01A H01G 119.9 . . ?
C00O C01A H01G 119.9 . . ?
C00Q C01B H01H 109.5 . . ?
C00Q C01B H01I 109.5 . . ?
H01H C01B H01I 109.5 . . ?
C00Q C01B H01J 109.5 . . ?
H01H C01B H01J 109.5 . . ?
H01I C01B H01J 109.5 . . ?
C00S C01C C00O 120.6(3) . . ?
C00S C01C H01K 119.7 . . ?
C00O C01C H01K 119.7 . . ?
C0A C01D H01L 109.5 . . ?
C0A C01D H01M 109.5 . . ?
H01L C01D H01M 109.5 . . ?
C0A C01D H01N 109.5 . . ?
H01L C01D H01N 109.5 . . ?
H01M C01D H01N 109.5 . . ?
C00T C01E H01O 109.5 . . ?
C00T C01E H01P 109.5 . . ?
H01O C01E H01P 109.5 . . ?
C00T C01E H01Q 109.5 . . ?
H01O C01E H01Q 109.5 . . ?
H01P C01E H01Q 109.5 . . ?
C00T C01F H01R 109.5 . . ?
C00T C01F H01S 109.5 . . ?
H01R C01F H01S 109.5 . . ?
C00T C01F H01T 109.5 . . ?
H01R C01F H01T 109.5 . . ?
H01S C01F H01T 109.5 . . ?

_refine_diff_density_max         0.516
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.054



####################################################################### 
# 
# 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_exp_69_auto
_database_code_depnum_ccdc_archive 'CCDC 2117673'
loop_
_audit_author_name
_audit_author_address
'Tian-yi Li'
;UNIVERSITY OF SCIENCE AND TECHNOLOGY BEIJING
China
;
_audit_update_record             
;
2022-02-04 deposited with the CCDC.	2022-02-15 downloaded from the CCDC.
;
_audit_creation_date             2022-02-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        MeCu
_chemical_formula_moiety         '2(C41 H46 Cu N3 O), 2(C41 H45 Cu N3 O)'
_chemical_formula_sum            'C164 H182 Cu4 N12 O4'
_chemical_formula_weight         2639.37
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N Cu'
_chemical_oxdiff_usercomment     'for Thianyi paper'
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'
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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   23.6479(3)
_cell_length_b                   8.78940(10)
_cell_length_c                   36.5241(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7591.57(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    26972
_cell_measurement_temperature    99.99(11)
_cell_measurement_theta_max      79.0920
_cell_measurement_theta_min      2.3880
_shelx_estimated_absorpt_T_max   0.969
_shelx_estimated_absorpt_T_min   0.760
_exptl_absorpt_coefficient_mu    1.055
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66614
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.155
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2796
_exptl_crystal_preparation       'recristalization in DCM Hexane'
_exptl_crystal_recrystallization_method 'vapor diffusion of DCM into Henxane'
_exptl_crystal_size_max          0.276
_exptl_crystal_size_mid          0.043
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0757
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            60363
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.918
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.278
_diffrn_reflns_theta_min         2.419
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -87.00 -13.00   0.50    3.15    --  -50.18 126.00 147.00  148
  2  ω   -122.00 -60.00   0.50    3.15    --  -50.18-145.00 -96.00  124
  3  ω    -65.00 -18.00   0.50   12.60    --  -90.00  57.00 -85.00   94
  4  ω   -161.00 -74.00   0.50   12.60    --  -90.00 -64.00 -52.00  174
  5  ω     45.00 126.00   0.50   12.60    --  111.50-145.00 -96.00  162
  6  ω     41.00  77.00   0.50   12.60    --  111.50 -64.00 -52.00   72
  7  ω     41.00  67.00   0.50   12.60    --  111.50 -57.00 132.00   52
  8  ω     95.00 178.00   0.50   12.60    --  111.50 126.00 147.00  166
  9  ω    -85.00 -13.00   0.50    3.15    --  -50.18 125.00   0.00  144
 10  ω   -122.00 -82.00   0.50    3.15    --  -50.18 -57.00 -30.00   80
 11  ω   -122.00 -87.00   0.50    3.15    --  -50.18-125.00-120.00   70
 12  ω    104.00 178.00   0.50   12.60    --  111.50  15.00  90.00  148
 13  ω     41.00 111.00   0.50   12.60    --  111.50-125.00-150.00  140
 14  ω     41.00  72.00   0.50   12.60    --  111.50 -61.00  30.00   62
 15  ω    101.00 178.00   0.50   12.60    --  111.50  77.00-150.00  154
 16  ω     41.00  72.00   0.50   12.60    --  111.50 -61.00-120.00   62
 17  ω     41.00 137.00   0.50   12.60    --  111.50 -88.00 129.38  192
 18  ω     41.00 106.00   0.50   12.60    --  111.50 -77.00   0.00  130
 19  ω    104.00 178.00   0.50   12.60    --  111.50  30.00-150.00  148
 20  ω     41.00  66.00   0.50   12.60    --  111.50 -95.00  60.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0137602000
_diffrn_orient_matrix_UB_12      0.1251094000
_diffrn_orient_matrix_UB_13      -0.0403893000
_diffrn_orient_matrix_UB_21      0.0397776000
_diffrn_orient_matrix_UB_22      0.0348081000
_diffrn_orient_matrix_UB_23      -0.0173834000
_diffrn_orient_matrix_UB_31      -0.0028097000
_diffrn_orient_matrix_UB_32      -0.1177716000
_diffrn_orient_matrix_UB_33      -0.0480382000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.838
_reflns_Friedel_fraction_full    0.920
_reflns_Friedel_fraction_max     0.851
_reflns_number_gt                14139
_reflns_number_total             15268
_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 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.046
_refine_diff_density_min         -0.739
_refine_diff_density_rms         0.101
_refine_ls_abs_structure_details 
;
 Flack x determined using 5449 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.506(18)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     847
_refine_ls_number_reflns         15268
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0933
_refine_ls_R_factor_gt           0.0868
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0829P)²+33.4653P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2088
_refine_ls_wR_factor_ref         0.2132
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00P(H00P), C017(H017), C01E(H01E), C01J(H01J), C020(H020), C022(H022),
 C025(H025), C02A(H02A)
2.b Aromatic/amide H refined with riding coordinates:
 C00M(H00M), C00S(H00S), C00W(H00W), C00Z(H00Z), C015(H015), C019(H019),
 C01C(H01D), C01F(H01F), C01H(H01H), C01I(H01I), C01K(H01K), C01L(H01L),
 C01M(H01M), C01N(H01N), C01P(H01P), C01Q(H01Q), C01R(H01R), C01S(H01S),
 C01U(H01U), C01X(H01X), C01Y(H01), C01Z(H01Z), C023(H023), C024(H024),
 C026(H026), C028(H028), C029(H029), C02B(H02B), C02C(H02C)
2.c Idealised Me refined as rotating group:
 C00Y(H00A,H00B,H00C), C016(H01A,H01B,H01C), C01V(H01G,H01O,H01T), C01W(H01V,
 H01W,H01Y), C021(H02Z,H,HA), C027(H02,HB,HC), C02D(H02D,H02E,H02F), C02F(H02G,
 H02H,H02I), C02G(H02J,H02K,H02L), C02H(H1,HD,HE), C02I(H2,HF,HG), C02J(H02M,
 H02N,H02O), C02K(H3,HH,HI), C02L(H02P,H02Q,H02R), C02M(H02S,H02T,H02U),
 C02N(H02V,H02W,H02X), C02O(H02Y,HJ,HK), C1(H1A,H1B,H1C)
;
_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 0.68598(4) 0.13700(12) 0.45038(3) 0.0287(3) Uani 1 1 d . . . . .
Cu02 Cu 0.50443(4) 0.83806(13) 0.69019(3) 0.0289(3) Uani 1 1 d . . . . .
N007 N 0.4369(3) 0.9379(7) 0.68226(19) 0.0298(14) Uani 1 1 d . . . . .
N008 N 0.5965(3) 0.6329(8) 0.6755(2) 0.0304(14) Uani 1 1 d . . . . .
N009 N 0.7804(2) 0.2491(8) 0.40983(19) 0.0283(13) Uani 1 1 d . . . . .
N00A N 0.6166(3) 0.0391(7) 0.4562(2) 0.0294(14) Uani 1 1 d . . . . .
N00B N 0.7765(3) 0.3368(7) 0.4691(2) 0.0301(14) Uani 1 1 d . . . . .
N00C N 0.5945(3) 0.7312(8) 0.7337(2) 0.0315(15) Uani 1 1 d . . . . .
O00D O 0.6612(3) 0.4549(8) 0.6567(2) 0.0515(18) Uani 1 1 d . . . . .
C00G C 0.4032(3) 0.9275(9) 0.6511(2) 0.0287(16) Uani 1 1 d . . . . .
C00H C 0.7742(3) 0.0141(9) 0.3730(3) 0.0331(18) Uani 1 1 d . . . . .
C00I C 0.6667(3) 0.5546(9) 0.7170(3) 0.036(2) Uani 1 1 d . . . . .
C00J C 0.5721(3) 0.7267(9) 0.7000(2) 0.0273(16) Uani 1 1 d . . . . .
C00K C 0.5323(4) -0.0402(10) 0.4813(3) 0.0362(19) Uani 1 1 d . . . . .
C00L C 0.7537(3) 0.1587(9) 0.3810(2) 0.0291(17) Uani 1 1 d . . . . .
C00M C 0.6757(4) 0.4391(9) 0.5443(3) 0.0362(19) Uani 1 1 d . . . . .
H00M H 0.645135 0.506896 0.548682 0.043 Uiso 1 1 calc R U . . .
C00N C 0.5668(4) 0.8202(10) 0.7626(2) 0.0319(17) Uani 1 1 d . . . . .
C00O C 0.4093(3) 1.0322(9) 0.7057(2) 0.0295(16) Uani 1 1 d . . . . .
C00P C 0.6450(3) 0.8389(9) 0.6221(3) 0.0337(18) Uani 1 1 d . . . . .
H00P H 0.663060 0.799249 0.644937 0.040 Uiso 1 1 calc R U . . .
C00Q C 0.7528(3) 0.2452(8) 0.4427(2) 0.0259(15) Uani 1 1 d . . . . .
C00R C 0.6423(3) 0.5456(10) 0.6813(3) 0.038(2) Uani 1 1 d . . . . .
C00S C 0.3240(4) 1.1911(10) 0.7106(3) 0.0362(19) Uani 1 1 d . . . . .
H00S H 0.289773 1.227721 0.700140 0.043 Uiso 1 1 calc R U . . .
C00T C 0.8283(3) 0.3339(10) 0.4013(3) 0.0343(18) Uani 1 1 d . . . . .
C00U C 0.5905(3) -0.0614(9) 0.4317(2) 0.0292(16) Uani 1 1 d . . . . .
C00V C 0.5718(3) 0.6375(9) 0.6378(2) 0.0288(16) Uani 1 1 d . . . . .
C00W C 0.3407(3) 1.2407(10) 0.7443(3) 0.0373(19) Uani 1 1 d . . . . .
H00W H 0.318345 1.312039 0.757455 0.045 Uiso 1 1 calc R U . . .
C00X C 0.6453(3) 0.6531(10) 0.7432(3) 0.037(2) Uani 1 1 d . . . . .
C00Y C 0.6626(4) 0.6629(10) 0.7802(2) 0.0362(19) Uani 1 1 d . . . . .
H00A H 0.674474 0.767308 0.785607 0.054 Uiso 1 1 calc R U . . .
H00B H 0.694253 0.593254 0.784411 0.054 Uiso 1 1 calc R U . . .
H00C H 0.630918 0.634997 0.796130 0.054 Uiso 1 1 calc R U . . .
C00Z C 0.5615(4) 1.0468(11) 0.7987(3) 0.039(2) Uani 1 1 d . . . . .
H00Z H 0.572921 1.148203 0.803953 0.047 Uiso 1 1 calc R U . . .
C010 C 0.3572(3) 1.0861(10) 0.6914(3) 0.0321(16) Uani 1 1 d . . . . .
C011 C 0.7104(3) 0.2264(10) 0.3601(2) 0.0314(17) Uani 1 1 d . . . . .
C012 C 0.5800(3) 0.0482(9) 0.4852(3) 0.0335(18) Uani 1 1 d . . . . .
C013 C 0.5383(3) -0.1125(9) 0.4464(3) 0.0356(18) Uani 1 1 d . . . . .
C014 C 0.7039(3) 0.4373(9) 0.5097(3) 0.0329(18) Uani 1 1 d . . . . .
C015 C 0.5278(4) 0.6392(11) 0.5685(3) 0.040(2) Uani 1 1 d . . . . .
H015 H 0.511703 0.643163 0.544659 0.048 Uiso 1 1 calc R U . . .
C016 C 0.6897(5) 0.8402(14) 0.5915(4) 0.065(4) Uani 1 1 d . . . . .
H01A H 0.701930 0.735733 0.586449 0.098 Uiso 1 1 calc R U . . .
H01B H 0.722288 0.900952 0.599305 0.098 Uiso 1 1 calc R U . . .
H01C H 0.673356 0.884596 0.569295 0.098 Uiso 1 1 calc R U . . .
C017 C 0.6825(4) 0.5453(11) 0.4810(3) 0.042(2) Uani 1 1 d . . . . .
H017 H 0.707033 0.533939 0.458838 0.051 Uiso 1 1 calc R U . . .
C018 C 0.7684(3) 0.2444(9) 0.5324(2) 0.0310(17) Uani 1 1 d . . . . .
C019 C 0.5214(4) 0.9790(12) 0.8200(2) 0.041(2) Uani 1 1 d . . . . .
H019 H 0.506854 1.030650 0.840844 0.049 Uiso 1 1 calc R U . . .
C01A C 0.8241(4) 0.4334(10) 0.4630(3) 0.040(2) Uani 1 1 d . . . . .
C01B C 0.7485(4) 0.3367(9) 0.5046(2) 0.0338(18) Uani 1 1 d . . . . .
C01C C 0.4134(4) 0.8479(10) 0.6193(3) 0.038(2) Uani 1 1 d . . . . .
H01D H 0.447188 0.790504 0.616596 0.046 Uiso 1 1 calc R U . . .
C01D C 0.5287(4) 0.5357(9) 0.6295(3) 0.0350(19) Uani 1 1 d . . . . .
C01E C 0.5027(4) 0.4249(10) 0.6574(3) 0.039(2) Uani 1 1 d . . . . .
H01E H 0.525637 0.430823 0.680345 0.047 Uiso 1 1 calc R U . . .
C01F C 0.6941(4) 0.3385(11) 0.5715(3) 0.044(2) Uani 1 1 d . . . . .
H01F H 0.674931 0.335786 0.594310 0.052 Uiso 1 1 calc R U . . .
C01G C 0.5952(4) 0.7355(9) 0.6123(3) 0.0337(18) Uani 1 1 d . . . . .
C01H C 0.3736(4) 0.8525(12) 0.5913(3) 0.045(2) Uani 1 1 d . . . . .
H01H H 0.380041 0.798104 0.569219 0.054 Uiso 1 1 calc R U . . .
C01I C 0.5775(4) -0.2116(11) 0.3787(3) 0.039(2) Uani 1 1 d . . . . .
H01I H 0.590276 -0.249631 0.355851 0.047 Uiso 1 1 calc R U . . .
C01J C 0.5007(4) 0.5960(11) 0.7733(3) 0.039(2) Uani 1 1 d . . . . .
H01J H 0.521334 0.558235 0.751214 0.046 Uiso 1 1 calc R U . . .
C01K C 0.5021(4) 0.8356(11) 0.8114(3) 0.039(2) Uani 1 1 d . . . . .
H01K H 0.472812 0.791378 0.825707 0.047 Uiso 1 1 calc R U . . .
C01L C 0.5875(4) 0.1419(11) 0.5165(3) 0.042(2) Uani 1 1 d . . . . .
H01L H 0.620095 0.203993 0.519261 0.050 Uiso 1 1 calc R U . . .
C01M C 0.8486(4) 0.4243(11) 0.4297(3) 0.0364(19) Uani 1 1 d . . . . .
H01M H 0.881677 0.482979 0.425351 0.044 Uiso 1 1 calc R U . . .
C01N C 0.5072(4) 0.5359(11) 0.5941(3) 0.038(2) Uani 1 1 d . . . . .
H01N H 0.478501 0.465696 0.587413 0.046 Uiso 1 1 calc R U . . .
C01O C 0.3535(3) 1.0186(10) 0.6549(3) 0.0363(19) Uani 1 1 d . . . . .
C01P C 0.5449(5) 0.1390(12) 0.5429(3) 0.049(2) Uani 1 1 d . . . . .
H01P H 0.549321 0.197606 0.564615 0.058 Uiso 1 1 calc R U . . .
C01Q C 0.4899(4) -0.0383(12) 0.5085(3) 0.051(3) Uani 1 1 d . . . . .
H01Q H 0.457080 -0.099824 0.505986 0.061 Uiso 1 1 calc R U . . .
C01R C 0.6107(4) -0.1107(9) 0.3973(2) 0.0329(17) Uani 1 1 d . . . . .
H01R H 0.645611 -0.075586 0.387605 0.040 Uiso 1 1 calc R U . . .
C01S C 0.5717(4) 0.7361(10) 0.5776(3) 0.0363(19) Uani 1 1 d . . . . .
H01S H 0.586028 0.804347 0.559650 0.044 Uiso 1 1 calc R U . . .
C01T C 0.5865(4) 0.9687(11) 0.7689(2) 0.0342(18) Uani 1 1 d . . . . .
C01U C 0.4252(3) 1.0832(11) 0.7406(2) 0.0357(19) Uani 1 1 d . . . . .
H01U H 0.459237 1.047829 0.751449 0.043 Uiso 1 1 calc R U . . .
C01V C 0.4395(5) 0.6051(12) 0.7635(3) 0.045(2) Uani 1 1 d . . . . .
H01G H 0.427091 0.507374 0.753363 0.068 Uiso 1 1 calc R U . . .
H01O H 0.433850 0.685374 0.745250 0.068 Uiso 1 1 calc R U . . .
H01T H 0.417305 0.628453 0.785468 0.068 Uiso 1 1 calc R U . . .
C01W C 0.5112(5) 0.4827(14) 0.8039(4) 0.057(3) Uani 1 1 d . . . . .
H01V H 0.475323 0.458325 0.815983 0.085 Uiso 1 1 calc R U . . .
H01W H 0.537348 0.527039 0.821785 0.085 Uiso 1 1 calc R U . . .
H01Y H 0.527720 0.389649 0.793716 0.085 Uiso 1 1 calc R U . . .
C01X C 0.6892(4) 0.1409(11) 0.3307(3) 0.040(2) Uani 1 1 d . . . . .
H01X H 0.659982 0.183040 0.315942 0.048 Uiso 1 1 calc R U . . .
C01Y C 0.3909(4) 1.1859(10) 0.7593(3) 0.039(2) Uani 1 1 d . . . . .
H01 H 0.402004 1.219425 0.782990 0.047 Uiso 1 1 calc R U . . .
C01Z C 0.7516(4) -0.0641(10) 0.3439(3) 0.0351(18) Uani 1 1 d . . . . .
H01Z H 0.765131 -0.163034 0.338094 0.042 Uiso 1 1 calc R U . . .
C020 C 0.6302(4) 1.0488(9) 0.7453(3) 0.0353(18) Uani 1 1 d . . . . .
H020 H 0.646668 0.972501 0.727984 0.042 Uiso 1 1 calc R U . . .
C021 C 0.4422(4) 0.4716(12) 0.6669(3) 0.050(3) Uani 1 1 d . . . . .
H02Z H 0.442063 0.576863 0.675780 0.075 Uiso 1 1 calc R U . . .
H H 0.427447 0.404241 0.686009 0.075 Uiso 1 1 calc R U . . .
HA H 0.418443 0.463843 0.645020 0.075 Uiso 1 1 calc R U . . .
C022 C 0.8195(4) -0.0627(11) 0.3962(3) 0.041(2) Uani 1 1 d . . . . .
H022 H 0.835508 0.015498 0.413154 0.050 Uiso 1 1 calc R U . . .
C023 C 0.7388(4) 0.2447(11) 0.5658(3) 0.042(2) Uani 1 1 d . . . . .
H023 H 0.750360 0.177906 0.584830 0.050 Uiso 1 1 calc R U . . .
C024 C 0.5248(4) -0.2611(11) 0.3924(3) 0.042(2) Uani 1 1 d . . . . .
H024 H 0.502424 -0.328797 0.378215 0.050 Uiso 1 1 calc R U . . .
C025 C 0.6869(4) 0.3864(11) 0.3691(3) 0.038(2) Uani 1 1 d . . . . .
H025 H 0.704719 0.422423 0.392426 0.046 Uiso 1 1 calc R U . . .
C026 C 0.3240(4) 0.9375(13) 0.5957(3) 0.049(2) Uani 1 1 d . . . . .
H026 H 0.296938 0.939521 0.576497 0.059 Uiso 1 1 calc R U . . .
C027 C 0.6248(4) 1.0001(10) 0.6293(3) 0.045(2) Uani 1 1 d . . . . .
H02 H 0.657513 1.067382 0.632280 0.068 Uiso 1 1 calc R U . . .
HB H 0.601883 1.001929 0.651631 0.068 Uiso 1 1 calc R U . . .
HC H 0.601904 1.035112 0.608549 0.068 Uiso 1 1 calc R U . . .
C028 C 0.4964(5) 0.0527(15) 0.5383(3) 0.056(3) Uani 1 1 d . . . . .
H028 H 0.467339 0.057165 0.556242 0.067 Uiso 1 1 calc R U . . .
C029 C 0.3138(4) 1.0170(14) 0.6268(3) 0.052(3) Uani 1 1 d . . . . .
H029 H 0.279383 1.071782 0.629432 0.063 Uiso 1 1 calc R U . . .
C02A C 0.8200(4) 0.1391(11) 0.5265(3) 0.044(2) Uani 1 1 d . . . . .
H02A H 0.840404 0.176634 0.504298 0.053 Uiso 1 1 calc R U . . .
C02B C 0.7088(4) 0.0018(12) 0.3227(3) 0.045(2) Uani 1 1 d . . . . .
H02B H 0.693545 -0.052675 0.302565 0.054 Uiso 1 1 calc R U . . .
C02C C 0.5059(4) -0.2135(11) 0.4254(3) 0.045(2) Uani 1 1 d . . . . .
H02C H 0.470453 -0.248563 0.434324 0.054 Uiso 1 1 calc R U . . .
C02D C 0.6232(4) 0.3750(12) 0.3750(3) 0.048(2) Uani 1 1 d . . . . .
H02D H 0.604689 0.351489 0.351695 0.071 Uiso 1 1 calc R U . . .
H02E H 0.608892 0.472072 0.384412 0.071 Uiso 1 1 calc R U . . .
H02F H 0.615132 0.294093 0.392724 0.071 Uiso 1 1 calc R U . . .
C02E C 0.5243(3) 0.7548(11) 0.7823(2) 0.0339(18) Uani 1 1 d . . . . .
C02F C 0.6999(5) 0.5021(12) 0.3391(3) 0.050(2) Uani 1 1 d . . . . .
H02G H 0.740848 0.516528 0.337221 0.074 Uiso 1 1 calc R U . . .
H02H H 0.681791 0.599331 0.345014 0.074 Uiso 1 1 calc R U . . .
H02I H 0.685213 0.464563 0.315635 0.074 Uiso 1 1 calc R U . . .
C02G C 0.6869(5) 0.7118(11) 0.4941(3) 0.053(3) Uani 1 1 d . . . . .
H02J H 0.658176 0.730943 0.512863 0.080 Uiso 1 1 calc R U . . .
H02K H 0.680621 0.780365 0.473275 0.080 Uiso 1 1 calc R U . . .
H02L H 0.724551 0.730011 0.504323 0.080 Uiso 1 1 calc R U . . .
C02H C 0.6786(5) 1.1214(16) 0.7667(4) 0.073(4) Uani 1 1 d . . . . .
H1 H 0.663376 1.174736 0.788113 0.109 Uiso 1 1 calc R U . . .
HD H 0.698620 1.193918 0.750994 0.109 Uiso 1 1 calc R U . . .
HE H 0.704926 1.042060 0.774820 0.109 Uiso 1 1 calc R U . . .
C02I C 0.5998(6) 1.1728(14) 0.7226(4) 0.064(3) Uani 1 1 d . . . . .
H2 H 0.567223 1.127874 0.709990 0.095 Uiso 1 1 calc R U . . .
HF H 0.626067 1.214772 0.704423 0.095 Uiso 1 1 calc R U . . .
HG H 0.586881 1.254207 0.738862 0.095 Uiso 1 1 calc R U . . .
C02J C 0.8031(5) -0.0187(12) 0.5192(5) 0.069(4) Uani 1 1 d . . . . .
H02M H 0.796349 -0.071433 0.542440 0.104 Uiso 1 1 calc R U . . .
H02N H 0.833200 -0.070667 0.505690 0.104 Uiso 1 1 calc R U . . .
H02O H 0.768303 -0.019254 0.504593 0.104 Uiso 1 1 calc R U . . .
C02K C 0.5061(5) 0.2616(12) 0.6432(3) 0.055(3) Uani 1 1 d . . . . .
H3 H 0.478881 0.247810 0.623267 0.082 Uiso 1 1 calc R U . . .
HH H 0.497127 0.190846 0.663171 0.082 Uiso 1 1 calc R U . . .
HI H 0.544356 0.241263 0.634231 0.082 Uiso 1 1 calc R U . . .
C02L C 0.6213(5) 0.5138(13) 0.4694(3) 0.055(3) Uani 1 1 d . . . . .
H02P H 0.617038 0.405818 0.463332 0.083 Uiso 1 1 calc R U . . .
H02Q H 0.611874 0.575760 0.447965 0.083 Uiso 1 1 calc R U . . .
H02R H 0.595704 0.539705 0.489618 0.083 Uiso 1 1 calc R U . . .
C02M C 0.8657(5) -0.124(2) 0.3744(4) 0.076(4) Uani 1 1 d . . . . .
H02S H 0.894971 -0.164143 0.390732 0.113 Uiso 1 1 calc R U . . .
H02T H 0.881747 -0.042746 0.359219 0.113 Uiso 1 1 calc R U . . .
H02U H 0.851439 -0.205526 0.358697 0.113 Uiso 1 1 calc R U . . .
C02N C 0.7923(6) -0.1860(18) 0.4193(5) 0.086(5) Uani 1 1 d . . . . .
H02V H 0.779914 -0.269478 0.403419 0.130 Uiso 1 1 calc R U . . .
H02W H 0.759660 -0.143854 0.432297 0.130 Uiso 1 1 calc R U . . .
H02X H 0.819907 -0.224385 0.437058 0.130 Uiso 1 1 calc R U . . .
C02O C 0.8616(6) 0.157(2) 0.5598(5) 0.089(5) Uani 1 1 d . . . . .
H02Y H 0.850236 0.087110 0.579456 0.134 Uiso 1 1 calc R U . . .
HJ H 0.860244 0.261723 0.568865 0.134 Uiso 1 1 calc R U . . .
HK H 0.900153 0.132535 0.551965 0.134 Uiso 1 1 calc R U . . .
C1 C 0.8487(3) 0.3260(10) 0.3671(2) 0.0316(17) Uani 1 1 d . . . . .
H1A H 0.859094 0.220573 0.361565 0.047 Uiso 1 1 calc R U . . .
H1B H 0.882168 0.391126 0.365044 0.047 Uiso 1 1 calc R U . . .
H1C H 0.819732 0.360440 0.349842 0.047 Uiso 1 1 calc R U . . .
O2 O 0.8406(3) 0.5222(8) 0.4918(2) 0.0521(18) Uani 1 1 d . . . . .


_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 N00A 1.866(6) . ?
Cu01 C00Q 1.865(8) . ?
Cu02 N007 1.845(7) . ?
Cu02 C00J 1.909(8) . ?
N007 C00G 1.393(10) . ?
N007 C00O 1.358(11) . ?
N008 C00J 1.347(10) . ?
N008 C00R 1.343(11) . ?
N008 C00V 1.497(11) . ?
N009 C00L 1.463(11) . ?
N009 C00Q 1.367(10) . ?
N009 C00T 1.391(10) . ?
N00A C00U 1.401(10) . ?
N00A C012 1.369(11) . ?
N00B C00Q 1.376(10) . ?
N00B C01A 1.428(10) . ?
N00B C01B 1.457(11) . ?
N00C C00J 1.342(11) . ?
N00C C00N 1.469(12) . ?
N00C C00X 1.426(10) . ?
O00D C00R 1.282(11) . ?
C00G C01C 1.376(13) . ?
C00G C01O 1.429(11) . ?
C00H C00L 1.392(11) . ?
C00H C01Z 1.373(13) . ?
C00H C022 1.524(13) . ?
C00I C00R 1.429(14) . ?
C00I C00X 1.385(13) . ?
C00K C012 1.379(12) . ?
C00K C013 1.431(14) . ?
C00K C01Q 1.411(13) . ?
C00L C011 1.407(11) . ?
C00M H00M 0.9500 . ?
C00M C014 1.428(13) . ?
C00M C01F 1.400(14) . ?
C00N C01T 1.405(13) . ?
C00N C02E 1.364(12) . ?
C00O C010 1.419(10) . ?
C00O C01U 1.403(12) . ?
C00P H00P 1.0000 . ?
C00P C016 1.537(13) . ?
C00P C01G 1.530(12) . ?
C00P C027 1.518(12) . ?
C00S H00S 0.9500 . ?
C00S C00W 1.367(14) . ?
C00S C010 1.401(12) . ?
C00T C01M 1.391(13) . ?
C00T C1 1.340(12) . ?
C00U C013 1.418(11) . ?
C00U C01R 1.413(12) . ?
C00V C01D 1.389(12) . ?
C00V C01G 1.382(12) . ?
C00W H00W 0.9500 . ?
C00W C01Y 1.393(13) . ?
C00X C00Y 1.415(13) . ?
C00Y H00A 0.9800 . ?
C00Y H00B 0.9800 . ?
C00Y H00C 0.9800 . ?
C00Z H00Z 0.9500 . ?
C00Z C019 1.365(14) . ?
C00Z C01T 1.415(13) . ?
C010 C01O 1.461(13) . ?
C011 C01X 1.406(12) . ?
C011 C025 1.548(12) . ?
C012 C01L 1.417(14) . ?
C013 C02C 1.404(13) . ?
C014 C017 1.503(13) . ?
C014 C01B 1.389(12) . ?
C015 H015 0.9500 . ?
C015 C01N 1.393(14) . ?
C015 C01S 1.383(13) . ?
C016 H01A 0.9800 . ?
C016 H01B 0.9800 . ?
C016 H01C 0.9800 . ?
C017 H017 1.0000 . ?
C017 C02G 1.543(14) . ?
C017 C02L 1.535(15) . ?
C018 C01B 1.381(12) . ?
C018 C023 1.408(13) . ?
C018 C02A 1.546(13) . ?
C019 H019 0.9500 . ?
C019 C01K 1.378(14) . ?
C01A C01M 1.352(14) . ?
C01A O2 1.365(12) . ?
C01C H01D 0.9500 . ?
C01C C01H 1.392(14) . ?
C01D C01E 1.538(11) . ?
C01D C01N 1.390(14) . ?
C01E H01E 1.0000 . ?
C01E C021 1.527(13) . ?
C01E C02K 1.528(14) . ?
C01F H01F 0.9500 . ?
C01F C023 1.356(15) . ?
C01G C01S 1.386(13) . ?
C01H H01H 0.9500 . ?
C01H C026 1.400(14) . ?
C01I H01I 0.9500 . ?
C01I C01R 1.364(13) . ?
C01I C024 1.410(14) . ?
C01J H01J 1.0000 . ?
C01J C01V 1.494(14) . ?
C01J C01W 1.517(14) . ?
C01J C02E 1.539(13) . ?
C01K H01K 0.9500 . ?
C01K C02E 1.380(13) . ?
C01L H01L 0.9500 . ?
C01L C01P 1.396(14) . ?
C01M H01M 0.9500 . ?
C01N H01N 0.9500 . ?
C01O C029 1.391(14) . ?
C01P H01P 0.9500 . ?
C01P C028 1.385(16) . ?
C01Q H01Q 0.9500 . ?
C01Q C028 1.360(16) . ?
C01R H01R 0.9500 . ?
C01S H01S 0.9500 . ?
C01T C020 1.521(12) . ?
C01U H01U 0.9500 . ?
C01U C01Y 1.393(13) . ?
C01V H01G 0.9800 . ?
C01V H01O 0.9800 . ?
C01V H01T 0.9800 . ?
C01W H01V 0.9800 . ?
C01W H01W 0.9800 . ?
C01W H01Y 0.9800 . ?
C01X H01X 0.9500 . ?
C01X C02B 1.340(14) . ?
C01Y H01 0.9500 . ?
C01Z H01Z 0.9500 . ?
C01Z C02B 1.398(14) . ?
C020 H020 1.0000 . ?
C020 C02H 1.526(14) . ?
C020 C02I 1.548(15) . ?
C021 H02Z 0.9800 . ?
C021 H 0.9800 . ?
C021 HA 0.9800 . ?
C022 H022 1.0000 . ?
C022 C02M 1.454(15) . ?
C022 C02N 1.516(15) . ?
C023 H023 0.9500 . ?
C024 H024 0.9500 . ?
C024 C02C 1.352(15) . ?
C025 H025 1.0000 . ?
C025 C02D 1.525(12) . ?
C025 C02F 1.528(14) . ?
C026 H026 0.9500 . ?
C026 C029 1.355(15) . ?
C027 H02 0.9800 . ?
C027 HB 0.9800 . ?
C027 HC 0.9800 . ?
C028 H028 0.9500 . ?
C029 H029 0.9500 . ?
C02A H02A 1.0000 . ?
C02A C02J 1.469(14) . ?
C02A C02O 1.571(17) . ?
C02B H02B 0.9500 . ?
C02C H02C 0.9500 . ?
C02D H02D 0.9800 . ?
C02D H02E 0.9800 . ?
C02D H02F 0.9800 . ?
C02F H02G 0.9800 . ?
C02F H02H 0.9800 . ?
C02F H02I 0.9800 . ?
C02G H02J 0.9800 . ?
C02G H02K 0.9800 . ?
C02G H02L 0.9800 . ?
C02H H1 0.9800 . ?
C02H HD 0.9800 . ?
C02H HE 0.9800 . ?
C02I H2 0.9800 . ?
C02I HF 0.9800 . ?
C02I HG 0.9800 . ?
C02J H02M 0.9800 . ?
C02J H02N 0.9800 . ?
C02J H02O 0.9800 . ?
C02K H3 0.9800 . ?
C02K HH 0.9800 . ?
C02K HI 0.9800 . ?
C02L H02P 0.9800 . ?
C02L H02Q 0.9800 . ?
C02L H02R 0.9800 . ?
C02M H02S 0.9800 . ?
C02M H02T 0.9800 . ?
C02M H02U 0.9800 . ?
C02N H02V 0.9800 . ?
C02N H02W 0.9800 . ?
C02N H02X 0.9800 . ?
C02O H02Y 0.9800 . ?
C02O HJ 0.9800 . ?
C02O HK 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?

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
C00Q Cu01 N00A 176.0(3) . . ?
N007 Cu02 C00J 176.8(3) . . ?
C00G N007 Cu02 126.3(6) . . ?
C00O N007 Cu02 127.4(6) . . ?
C00O N007 C00G 106.2(6) . . ?
C00J N008 C00V 115.3(6) . . ?
C00R N008 C00J 126.2(8) . . ?
C00R N008 C00V 118.4(7) . . ?
C00Q N009 C00L 114.3(6) . . ?
C00Q N009 C00T 126.8(7) . . ?
C00T N009 C00L 118.9(7) . . ?
C00U N00A Cu01 127.2(6) . . ?
C012 N00A Cu01 128.1(5) . . ?
C012 N00A C00U 104.7(6) . . ?
C00Q N00B C01A 124.1(7) . . ?
C00Q N00B C01B 116.1(7) . . ?
C01A N00B C01B 119.7(8) . . ?
C00J N00C C00N 119.9(7) . . ?
C00J N00C C00X 122.8(8) . . ?
C00X N00C C00N 117.3(7) . . ?
N007 C00G C01O 110.8(8) . . ?
C01C C00G N007 128.5(7) . . ?
C01C C00G C01O 120.7(8) . . ?
C00L C00H C022 122.1(8) . . ?
C01Z C00H C00L 119.0(8) . . ?
C01Z C00H C022 118.8(8) . . ?
C00X C00I C00R 121.1(7) . . ?
N008 C00J Cu02 123.3(6) . . ?
N00C C00J Cu02 119.2(6) . . ?
N00C C00J N008 117.3(7) . . ?
C012 C00K C013 105.1(7) . . ?
C012 C00K C01Q 120.2(9) . . ?
C01Q C00K C013 134.7(9) . . ?
C00H C00L N009 119.8(7) . . ?
C00H C00L C011 121.7(8) . . ?
C011 C00L N009 118.4(7) . . ?
C014 C00M H00M 120.8 . . ?
C01F C00M H00M 120.8 . . ?
C01F C00M C014 118.3(9) . . ?
C01T C00N N00C 117.7(8) . . ?
C02E C00N N00C 119.0(8) . . ?
C02E C00N C01T 123.3(9) . . ?
N007 C00O C010 112.9(8) . . ?
N007 C00O C01U 129.7(7) . . ?
C01U C00O C010 117.4(8) . . ?
C016 C00P H00P 108.4 . . ?
C01G C00P H00P 108.4 . . ?
C01G C00P C016 111.3(8) . . ?
C027 C00P H00P 108.4 . . ?
C027 C00P C016 109.6(8) . . ?
C027 C00P C01G 110.6(7) . . ?
N009 C00Q Cu01 123.4(6) . . ?
N009 C00Q N00B 113.9(7) . . ?
N00B C00Q Cu01 122.5(6) . . ?
N008 C00R C00I 116.0(8) . . ?
O00D C00R N008 121.8(9) . . ?
O00D C00R C00I 122.1(8) . . ?
C00W C00S H00S 120.0 . . ?
C00W C00S C010 119.9(8) . . ?
C010 C00S H00S 120.0 . . ?
N009 C00T C01M 114.9(8) . . ?
C1 C00T N009 118.2(8) . . ?
C1 C00T C01M 126.8(8) . . ?
N00A C00U C013 109.9(8) . . ?
N00A C00U C01R 127.8(7) . . ?
C01R C00U C013 122.3(8) . . ?
C01D C00V N008 117.9(7) . . ?
C01G C00V N008 118.6(7) . . ?
C01G C00V C01D 123.4(8) . . ?
C00S C00W H00W 120.3 . . ?
C00S C00W C01Y 119.4(8) . . ?
C01Y C00W H00W 120.3 . . ?
C00I C00X N00C 116.2(8) . . ?
C00I C00X C00Y 126.3(8) . . ?
C00Y C00X N00C 116.4(8) . . ?
C00X C00Y H00A 109.5 . . ?
C00X C00Y H00B 109.5 . . ?
C00X C00Y H00C 109.5 . . ?
H00A C00Y H00B 109.5 . . ?
H00A C00Y H00C 109.5 . . ?
H00B C00Y H00C 109.5 . . ?
C019 C00Z H00Z 119.5 . . ?
C019 C00Z C01T 121.1(9) . . ?
C01T C00Z H00Z 119.5 . . ?
C00O C010 C01O 104.7(7) . . ?
C00S C010 C00O 121.5(8) . . ?
C00S C010 C01O 133.6(7) . . ?
C00L C011 C01X 116.7(8) . . ?
C00L C011 C025 122.0(8) . . ?
C01X C011 C025 121.3(8) . . ?
N00A C012 C00K 113.8(8) . . ?
N00A C012 C01L 125.3(8) . . ?
C00K C012 C01L 120.9(8) . . ?
C00U C013 C00K 106.5(7) . . ?
C02C C013 C00K 135.5(9) . . ?
C02C C013 C00U 117.9(9) . . ?
C00M C014 C017 116.9(8) . . ?
C01B C014 C00M 118.7(8) . . ?
C01B C014 C017 124.4(8) . . ?
C01N C015 H015 119.9 . . ?
C01S C015 H015 119.9 . . ?
C01S C015 C01N 120.1(9) . . ?
C00P C016 H01A 109.5 . . ?
C00P C016 H01B 109.5 . . ?
C00P C016 H01C 109.5 . . ?
H01A C016 H01B 109.5 . . ?
H01A C016 H01C 109.5 . . ?
H01B C016 H01C 109.5 . . ?
C014 C017 H017 107.9 . . ?
C014 C017 C02G 111.2(9) . . ?
C014 C017 C02L 113.3(9) . . ?
C02G C017 H017 107.9 . . ?
C02L C017 H017 107.9 . . ?
C02L C017 C02G 108.6(8) . . ?
C01B C018 C023 117.7(8) . . ?
C01B C018 C02A 121.3(8) . . ?
C023 C018 C02A 120.9(8) . . ?
C00Z C019 H019 120.0 . . ?
C00Z C019 C01K 120.0(9) . . ?
C01K C019 H019 120.0 . . ?
C01M C01A N00B 116.2(8) . . ?
C01M C01A O2 127.2(8) . . ?
O2 C01A N00B 116.5(9) . . ?
C014 C01B N00B 117.6(7) . . ?
C018 C01B N00B 119.9(8) . . ?
C018 C01B C014 122.4(9) . . ?
C00G C01C H01D 120.4 . . ?
C00G C01C C01H 119.1(8) . . ?
C01H C01C H01D 120.4 . . ?
C00V C01D C01E 124.0(8) . . ?
C00V C01D C01N 117.9(8) . . ?
C01N C01D C01E 118.1(8) . . ?
C01D C01E H01E 107.7 . . ?
C021 C01E C01D 110.8(8) . . ?
C021 C01E H01E 107.7 . . ?
C021 C01E C02K 112.3(8) . . ?
C02K C01E C01D 110.5(8) . . ?
C02K C01E H01E 107.7 . . ?
C00M C01F H01F 119.4 . . ?
C023 C01F C00M 121.3(9) . . ?
C023 C01F H01F 119.4 . . ?
C00V C01G C00P 121.5(8) . . ?
C00V C01G C01S 117.2(8) . . ?
C01S C01G C00P 121.3(8) . . ?
C01C C01H H01H 120.1 . . ?
C01C C01H C026 119.8(10) . . ?
C026 C01H H01H 120.1 . . ?
C01R C01I H01I 118.9 . . ?
C01R C01I C024 122.2(9) . . ?
C024 C01I H01I 118.9 . . ?
C01V C01J H01J 107.3 . . ?
C01V C01J C01W 111.8(8) . . ?
C01V C01J C02E 110.7(8) . . ?
C01W C01J H01J 107.3 . . ?
C01W C01J C02E 112.2(9) . . ?
C02E C01J H01J 107.3 . . ?
C019 C01K H01K 119.3 . . ?
C02E C01K C019 121.3(9) . . ?
C02E C01K H01K 119.3 . . ?
C012 C01L H01L 121.4 . . ?
C01P C01L C012 117.2(9) . . ?
C01P C01L H01L 121.4 . . ?
C00T C01M H01M 118.1 . . ?
C01A C01M C00T 123.9(8) . . ?
C01A C01M H01M 118.1 . . ?
C015 C01N H01N 120.0 . . ?
C01D C01N C015 119.9(9) . . ?
C01D C01N H01N 120.0 . . ?
C00G C01O C010 105.4(7) . . ?
C029 C01O C00G 118.6(9) . . ?
C029 C01O C010 135.8(8) . . ?
C01L C01P H01P 119.2 . . ?
C028 C01P C01L 121.5(10) . . ?
C028 C01P H01P 119.2 . . ?
C00K C01Q H01Q 120.3 . . ?
C028 C01Q C00K 119.3(9) . . ?
C028 C01Q H01Q 120.3 . . ?
C00U C01R H01R 121.7 . . ?
C01I C01R C00U 116.5(8) . . ?
C01I C01R H01R 121.7 . . ?
C015 C01S C01G 121.2(9) . . ?
C015 C01S H01S 119.4 . . ?
C01G C01S H01S 119.4 . . ?
C00N C01T C00Z 116.0(8) . . ?
C00N C01T C020 124.2(8) . . ?
C00Z C01T C020 119.7(8) . . ?
C00O C01U H01U 120.1 . . ?
C01Y C01U C00O 119.8(8) . . ?
C01Y C01U H01U 120.1 . . ?
C01J C01V H01G 109.5 . . ?
C01J C01V H01O 109.5 . . ?
C01J C01V H01T 109.5 . . ?
H01G C01V H01O 109.5 . . ?
H01G C01V H01T 109.5 . . ?
H01O C01V H01T 109.5 . . ?
C01J C01W H01V 109.5 . . ?
C01J C01W H01W 109.5 . . ?
C01J C01W H01Y 109.5 . . ?
H01V C01W H01W 109.5 . . ?
H01V C01W H01Y 109.5 . . ?
H01W C01W H01Y 109.5 . . ?
C011 C01X H01X 119.0 . . ?
C02B C01X C011 121.9(9) . . ?
C02B C01X H01X 119.0 . . ?
C00W C01Y C01U 121.8(9) . . ?
C00W C01Y H01 119.1 . . ?
C01U C01Y H01 119.1 . . ?
C00H C01Z H01Z 120.0 . . ?
C00H C01Z C02B 120.1(8) . . ?
C02B C01Z H01Z 120.0 . . ?
C01T C020 H020 108.3 . . ?
C01T C020 C02H 114.4(9) . . ?
C01T C020 C02I 108.3(8) . . ?
C02H C020 H020 108.3 . . ?
C02H C020 C02I 109.2(9) . . ?
C02I C020 H020 108.3 . . ?
C01E C021 H02Z 109.5 . . ?
C01E C021 H 109.5 . . ?
C01E C021 HA 109.5 . . ?
H02Z C021 H 109.5 . . ?
H02Z C021 HA 109.5 . . ?
H C021 HA 109.5 . . ?
C00H C022 H022 107.9 . . ?
C02M C022 C00H 112.8(9) . . ?
C02M C022 H022 107.9 . . ?
C02M C022 C02N 111.0(11) . . ?
C02N C022 C00H 109.2(9) . . ?
C02N C022 H022 107.9 . . ?
C018 C023 H023 119.3 . . ?
C01F C023 C018 121.4(9) . . ?
C01F C023 H023 119.3 . . ?
C01I C024 H024 119.6 . . ?
C02C C024 C01I 120.8(9) . . ?
C02C C024 H024 119.6 . . ?
C011 C025 H025 108.5 . . ?
C02D C025 C011 109.0(8) . . ?
C02D C025 H025 108.5 . . ?
C02D C025 C02F 110.0(8) . . ?
C02F C025 C011 112.3(8) . . ?
C02F C025 H025 108.5 . . ?
C01H C026 H026 119.3 . . ?
C029 C026 C01H 121.4(9) . . ?
C029 C026 H026 119.3 . . ?
C00P C027 H02 109.5 . . ?
C00P C027 HB 109.5 . . ?
C00P C027 HC 109.5 . . ?
H02 C027 HB 109.5 . . ?
H02 C027 HC 109.5 . . ?
HB C027 HC 109.5 . . ?
C01P C028 H028 119.6 . . ?
C01Q C028 C01P 120.9(9) . . ?
C01Q C028 H028 119.6 . . ?
C01O C029 H029 119.9 . . ?
C026 C029 C01O 120.2(8) . . ?
C026 C029 H029 119.9 . . ?
C018 C02A H02A 107.2 . . ?
C018 C02A C02O 109.1(10) . . ?
C02J C02A C018 112.0(8) . . ?
C02J C02A H02A 107.2 . . ?
C02J C02A C02O 113.9(11) . . ?
C02O C02A H02A 107.2 . . ?
C01X C02B C01Z 120.6(9) . . ?
C01X C02B H02B 119.7 . . ?
C01Z C02B H02B 119.7 . . ?
C013 C02C H02C 119.9 . . ?
C024 C02C C013 120.2(9) . . ?
C024 C02C H02C 119.9 . . ?
C025 C02D H02D 109.5 . . ?
C025 C02D H02E 109.5 . . ?
C025 C02D H02F 109.5 . . ?
H02D C02D H02E 109.5 . . ?
H02D C02D H02F 109.5 . . ?
H02E C02D H02F 109.5 . . ?
C00N C02E C01J 122.4(8) . . ?
C00N C02E C01K 118.0(9) . . ?
C01K C02E C01J 119.6(8) . . ?
C025 C02F H02G 109.5 . . ?
C025 C02F H02H 109.5 . . ?
C025 C02F H02I 109.5 . . ?
H02G C02F H02H 109.5 . . ?
H02G C02F H02I 109.5 . . ?
H02H C02F H02I 109.5 . . ?
C017 C02G H02J 109.5 . . ?
C017 C02G H02K 109.5 . . ?
C017 C02G H02L 109.5 . . ?
H02J C02G H02K 109.5 . . ?
H02J C02G H02L 109.5 . . ?
H02K C02G H02L 109.5 . . ?
C020 C02H H1 109.5 . . ?
C020 C02H HD 109.5 . . ?
C020 C02H HE 109.5 . . ?
H1 C02H HD 109.5 . . ?
H1 C02H HE 109.5 . . ?
HD C02H HE 109.5 . . ?
C020 C02I H2 109.5 . . ?
C020 C02I HF 109.5 . . ?
C020 C02I HG 109.5 . . ?
H2 C02I HF 109.5 . . ?
H2 C02I HG 109.5 . . ?
HF C02I HG 109.5 . . ?
C02A C02J H02M 109.5 . . ?
C02A C02J H02N 109.5 . . ?
C02A C02J H02O 109.5 . . ?
H02M C02J H02N 109.5 . . ?
H02M C02J H02O 109.5 . . ?
H02N C02J H02O 109.5 . . ?
C01E C02K H3 109.5 . . ?
C01E C02K HH 109.5 . . ?
C01E C02K HI 109.5 . . ?
H3 C02K HH 109.5 . . ?
H3 C02K HI 109.5 . . ?
HH C02K HI 109.5 . . ?
C017 C02L H02P 109.5 . . ?
C017 C02L H02Q 109.5 . . ?
C017 C02L H02R 109.5 . . ?
H02P C02L H02Q 109.5 . . ?
H02P C02L H02R 109.5 . . ?
H02Q C02L H02R 109.5 . . ?
C022 C02M H02S 109.5 . . ?
C022 C02M H02T 109.5 . . ?
C022 C02M H02U 109.5 . . ?
H02S C02M H02T 109.5 . . ?
H02S C02M H02U 109.5 . . ?
H02T C02M H02U 109.5 . . ?
C022 C02N H02V 109.5 . . ?
C022 C02N H02W 109.5 . . ?
C022 C02N H02X 109.5 . . ?
H02V C02N H02W 109.5 . . ?
H02V C02N H02X 109.5 . . ?
H02W C02N H02X 109.5 . . ?
C02A C02O H02Y 109.5 . . ?
C02A C02O HJ 109.5 . . ?
C02A C02O HK 109.5 . . ?
H02Y C02O HJ 109.5 . . ?
H02Y C02O HK 109.5 . . ?
HJ C02O HK 109.5 . . ?
C00T C1 H1A 109.5 . . ?
C00T C1 H1B 109.5 . . ?
C00T C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu01 N00A C00U C013 179.3(6) . . . . ?
Cu01 N00A C00U C01R 0.0(12) . . . . ?
Cu01 N00A C012 C00K -179.2(6) . . . . ?
Cu01 N00A C012 C01L 2.9(12) . . . . ?
Cu02 N007 C00G C01C -3.0(13) . . . . ?
Cu02 N007 C00G C01O 179.0(6) . . . . ?
Cu02 N007 C00O C010 -178.0(6) . . . . ?
Cu02 N007 C00O C01U 3.0(13) . . . . ?
N007 C00G C01C C01H 179.8(8) . . . . ?
N007 C00G C01O C010 -1.3(9) . . . . ?
N007 C00G C01O C029 -177.5(9) . . . . ?
N007 C00O C010 C00S -176.5(8) . . . . ?
N007 C00O C010 C01O -1.1(9) . . . . ?
N007 C00O C01U C01Y 177.3(8) . . . . ?
N008 C00V C01D C01E 3.6(12) . . . . ?
N008 C00V C01D C01N -177.6(7) . . . . ?
N008 C00V C01G C00P -0.5(11) . . . . ?
N008 C00V C01G C01S 179.4(7) . . . . ?
N009 C00L C011 C01X 174.6(7) . . . . ?
N009 C00L C011 C025 -5.8(12) . . . . ?
N009 C00T C01M C01A -1.1(13) . . . . ?
N00A C00U C013 C00K 0.1(9) . . . . ?
N00A C00U C013 C02C 179.4(7) . . . . ?
N00A C00U C01R C01I 179.1(8) . . . . ?
N00A C012 C01L C01P 178.4(9) . . . . ?
N00B C01A C01M C00T 3.5(13) . . . . ?
N00C C00N C01T C00Z -175.6(7) . . . . ?
N00C C00N C01T C020 6.7(12) . . . . ?
N00C C00N C02E C01J -5.4(12) . . . . ?
N00C C00N C02E C01K 174.6(8) . . . . ?
C00G N007 C00O C010 0.3(9) . . . . ?
C00G N007 C00O C01U -178.7(9) . . . . ?
C00G C01C C01H C026 0.0(15) . . . . ?
C00G C01O C029 C026 -3.9(16) . . . . ?
C00H C00L C011 C01X -0.2(12) . . . . ?
C00H C00L C011 C025 179.3(8) . . . . ?
C00H C01Z C02B C01X -0.4(14) . . . . ?
C00J N008 C00R O00D 177.1(8) . . . . ?
C00J N008 C00R C00I 0.0(11) . . . . ?
C00J N008 C00V C01D -91.6(9) . . . . ?
C00J N008 C00V C01G 92.3(8) . . . . ?
C00J N00C C00N C01T -95.8(9) . . . . ?
C00J N00C C00N C02E 85.4(10) . . . . ?
C00J N00C C00X C00I -8.5(12) . . . . ?
C00J N00C C00X C00Y -177.3(8) . . . . ?
C00K C012 C01L C01P 0.7(14) . . . . ?
C00K C013 C02C C024 -179.9(10) . . . . ?
C00K C01Q C028 C01P -2.3(19) . . . . ?
C00L N009 C00Q Cu01 -0.9(9) . . . . ?
C00L N009 C00Q N00B -176.7(6) . . . . ?
C00L N009 C00T C01M 175.8(7) . . . . ?
C00L N009 C00T C1 -1.7(12) . . . . ?
C00L C00H C01Z C02B 0.2(13) . . . . ?
C00L C00H C022 C02M -130.7(11) . . . . ?
C00L C00H C022 C02N 105.4(12) . . . . ?
C00L C011 C01X C02B 0.1(13) . . . . ?
C00L C011 C025 C02D -123.4(9) . . . . ?
C00L C011 C025 C02F 114.4(10) . . . . ?
C00M C014 C017 C02G 59.9(11) . . . . ?
C00M C014 C017 C02L -62.7(11) . . . . ?
C00M C014 C01B N00B 179.8(7) . . . . ?
C00M C014 C01B C018 -3.5(13) . . . . ?
C00M C01F C023 C018 -0.2(14) . . . . ?
C00N N00C C00J Cu02 0.5(10) . . . . ?
C00N N00C C00J N008 -174.4(7) . . . . ?
C00N N00C C00X C00I 171.9(8) . . . . ?
C00N N00C C00X C00Y 3.1(11) . . . . ?
C00N C01T C020 C02H -130.5(10) . . . . ?
C00N C01T C020 C02I 107.4(10) . . . . ?
C00O N007 C00G C01C 178.6(8) . . . . ?
C00O N007 C00G C01O 0.6(9) . . . . ?
C00O C010 C01O C00G 1.4(9) . . . . ?
C00O C010 C01O C029 176.6(12) . . . . ?
C00O C01U C01Y C00W -0.2(14) . . . . ?
C00P C01G C01S C015 178.0(8) . . . . ?
C00Q N009 C00L C00H -99.1(9) . . . . ?
C00Q N009 C00L C011 85.9(9) . . . . ?
C00Q N009 C00T C01M -0.8(12) . . . . ?
C00Q N009 C00T C1 -178.3(8) . . . . ?
C00Q N00B C01A C01M -4.4(12) . . . . ?
C00Q N00B C01A O2 177.0(7) . . . . ?
C00Q N00B C01B C014 -86.6(9) . . . . ?
C00Q N00B C01B C018 96.6(9) . . . . ?
C00R N008 C00J Cu02 -176.3(6) . . . . ?
C00R N008 C00J N00C -1.6(11) . . . . ?
C00R N008 C00V C01D 92.5(9) . . . . ?
C00R N008 C00V C01G -83.5(9) . . . . ?
C00R C00I C00X N00C 6.6(12) . . . . ?
C00R C00I C00X C00Y 174.2(9) . . . . ?
C00S C00W C01Y C01U 1.1(14) . . . . ?
C00S C010 C01O C00G 176.0(9) . . . . ?
C00S C010 C01O C029 -8.8(19) . . . . ?
C00T N009 C00L C00H 83.9(10) . . . . ?
C00T N009 C00L C011 -91.1(9) . . . . ?
C00T N009 C00Q Cu01 175.8(6) . . . . ?
C00T N009 C00Q N00B 0.0(11) . . . . ?
C00U N00A C012 C00K 0.4(9) . . . . ?
C00U N00A C012 C01L -177.4(8) . . . . ?
C00U C013 C02C C024 1.0(13) . . . . ?
C00V N008 C00J Cu02 8.2(9) . . . . ?
C00V N008 C00J N00C -177.1(7) . . . . ?
C00V N008 C00R O00D -7.6(11) . . . . ?
C00V N008 C00R C00I 175.3(7) . . . . ?
C00V C01D C01E C021 110.0(10) . . . . ?
C00V C01D C01E C02K -124.9(10) . . . . ?
C00V C01D C01N C015 -1.8(12) . . . . ?
C00V C01G C01S C015 -1.9(12) . . . . ?
C00W C00S C010 C00O -1.8(14) . . . . ?
C00W C00S C010 C01O -175.7(9) . . . . ?
C00X N00C C00J Cu02 -179.1(6) . . . . ?
C00X N00C C00J N008 6.1(11) . . . . ?
C00X N00C C00N C01T 83.7(9) . . . . ?
C00X N00C C00N C02E -95.0(9) . . . . ?
C00X C00I C00R N008 -2.7(12) . . . . ?
C00X C00I C00R O00D -179.8(8) . . . . ?
C00Z C019 C01K C02E 3.0(14) . . . . ?
C00Z C01T C020 C02H 51.8(12) . . . . ?
C00Z C01T C020 C02I -70.2(11) . . . . ?
C010 C00O C01U C01Y -1.6(13) . . . . ?
C010 C00S C00W C01Y -0.1(14) . . . . ?
C010 C01O C029 C026 -178.7(11) . . . . ?
C011 C01X C02B C01Z 0.2(15) . . . . ?
C012 N00A C00U C013 -0.3(9) . . . . ?
C012 N00A C00U C01R -179.7(8) . . . . ?
C012 C00K C013 C00U 0.2(10) . . . . ?
C012 C00K C013 C02C -179.0(10) . . . . ?
C012 C00K C01Q C028 0.6(17) . . . . ?
C012 C01L C01P C028 -2.3(16) . . . . ?
C013 C00K C012 N00A -0.4(10) . . . . ?
C013 C00K C012 C01L 177.6(8) . . . . ?
C013 C00K C01Q C028 -175.9(11) . . . . ?
C013 C00U C01R C01I -0.3(12) . . . . ?
C014 C00M C01F C023 2.2(13) . . . . ?
C016 C00P C01G C00V 136.6(9) . . . . ?
C016 C00P C01G C01S -43.3(12) . . . . ?
C017 C014 C01B N00B 0.2(13) . . . . ?
C017 C014 C01B C018 176.9(8) . . . . ?
C019 C00Z C01T C00N 1.0(12) . . . . ?
C019 C00Z C01T C020 178.8(8) . . . . ?
C019 C01K C02E C00N 1.0(13) . . . . ?
C019 C01K C02E C01J -179.1(8) . . . . ?
C01A N00B C00Q Cu01 -173.2(6) . . . . ?
C01A N00B C00Q N009 2.7(10) . . . . ?
C01A N00B C01B C014 90.8(10) . . . . ?
C01A N00B C01B C018 -85.9(10) . . . . ?
C01B N00B C00Q Cu01 4.1(9) . . . . ?
C01B N00B C00Q N009 180.0(7) . . . . ?
C01B N00B C01A C01M 178.4(8) . . . . ?
C01B N00B C01A O2 -0.2(11) . . . . ?
C01B C014 C017 C02G -120.5(10) . . . . ?
C01B C014 C017 C02L 116.9(10) . . . . ?
C01B C018 C023 C01F -3.6(13) . . . . ?
C01B C018 C02A C02J -99.7(12) . . . . ?
C01B C018 C02A C02O 133.2(11) . . . . ?
C01C C00G C01O C010 -179.4(8) . . . . ?
C01C C00G C01O C029 4.4(14) . . . . ?
C01C C01H C026 C029 0.4(17) . . . . ?
C01D C00V C01G C00P -176.3(8) . . . . ?
C01D C00V C01G C01S 3.6(12) . . . . ?
C01E C01D C01N C015 177.1(8) . . . . ?
C01F C00M C014 C017 179.2(8) . . . . ?
C01F C00M C014 C01B -0.4(12) . . . . ?
C01G C00V C01D C01E 179.4(8) . . . . ?
C01G C00V C01D C01N -1.8(12) . . . . ?
C01H C026 C029 C01O 1.6(18) . . . . ?
C01I C024 C02C C013 0.6(14) . . . . ?
C01L C01P C028 C01Q 3.2(19) . . . . ?
C01N C015 C01S C01G -1.5(13) . . . . ?
C01N C01D C01E C021 -68.8(11) . . . . ?
C01N C01D C01E C02K 56.3(12) . . . . ?
C01O C00G C01C C01H -2.4(13) . . . . ?
C01Q C00K C012 N00A -177.8(9) . . . . ?
C01Q C00K C012 C01L 0.2(14) . . . . ?
C01Q C00K C013 C00U 177.0(11) . . . . ?
C01Q C00K C013 C02C -2(2) . . . . ?
C01R C00U C013 C00K 179.5(8) . . . . ?
C01R C00U C013 C02C -1.2(13) . . . . ?
C01R C01I C024 C02C -2.1(14) . . . . ?
C01S C015 C01N C01D 3.5(13) . . . . ?
C01T C00N C02E C01J 175.9(8) . . . . ?
C01T C00N C02E C01K -4.1(12) . . . . ?
C01T C00Z C019 C01K -4.0(14) . . . . ?
C01U C00O C010 C00S 2.6(12) . . . . ?
C01U C00O C010 C01O 178.0(8) . . . . ?
C01V C01J C02E C00N -118.4(9) . . . . ?
C01V C01J C02E C01K 61.6(11) . . . . ?
C01W C01J C02E C00N 116.0(10) . . . . ?
C01W C01J C02E C01K -64.0(11) . . . . ?
C01X C011 C025 C02D 56.2(11) . . . . ?
C01X C011 C025 C02F -66.0(11) . . . . ?
C01Z C00H C00L N009 -174.7(7) . . . . ?
C01Z C00H C00L C011 0.1(12) . . . . ?
C01Z C00H C022 C02M 51.5(13) . . . . ?
C01Z C00H C022 C02N -72.4(13) . . . . ?
C022 C00H C00L N009 7.5(12) . . . . ?
C022 C00H C00L C011 -177.7(8) . . . . ?
C022 C00H C01Z C02B 178.1(8) . . . . ?
C023 C018 C01B N00B -178.0(8) . . . . ?
C023 C018 C01B C014 5.4(13) . . . . ?
C023 C018 C02A C02J 77.8(13) . . . . ?
C023 C018 C02A C02O -49.2(12) . . . . ?
C024 C01I C01R C00U 1.9(13) . . . . ?
C025 C011 C01X C02B -179.5(9) . . . . ?
C027 C00P C01G C00V -101.2(9) . . . . ?
C027 C00P C01G C01S 78.9(10) . . . . ?
C02A C018 C01B N00B -0.3(12) . . . . ?
C02A C018 C01B C014 -176.9(8) . . . . ?
C02A C018 C023 C01F 178.8(8) . . . . ?
C02E C00N C01T C00Z 3.2(12) . . . . ?
C02E C00N C01T C020 -174.6(8) . . . . ?
C1 C00T C01M C01A 176.1(9) . . . . ?
O2 C01A C01M C00T -178.1(8) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.036 -0.124 -0.053 129.1 46.5 ?
2 -0.036 0.124 0.447 129.1 46.7 ?
3 0.215 0.111 0.194 134.1 48.9 ?
4 0.285 0.611 0.694 134.1 48.9 ?
5 0.464 0.376 0.447 129.1 46.5 ?
6 0.536 0.624 0.947 129.1 46.6 ?
7 0.715 0.389 0.194 134.1 48.9 ?
8 0.785 0.889 0.694 134.1 48.8 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_exptl_crystal_mounting_method 'Nylon loop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.051
_oxdiff_exptl_absorpt_empirical_full_min 0.411
