# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_md132
_database_code_depnum_ccdc_archive 'CCDC 2041033'
loop_
_audit_author_name
_audit_author_address
' Michael T. Gamer'
;Karlsruhe Institute of Technology (KIT)
Germany
;
_audit_update_record             
;
2020-10-28 deposited with the CCDC.	2021-08-25 downloaded from the CCDC.
;
_audit_creation_date             2019-04-24
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
roesky@kit.edu
christoph.schoo@kit.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C74 H58 Cu2 N4 P4 [2 thf]'
_chemical_formula_sum            'C74 H58 Cu2 N4 P4'
_chemical_formula_weight         1254.20
_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 0.0033 0.0016 '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 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'
'-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                   25.4339(7)
_cell_length_b                   14.1329(4)
_cell_length_c                   39.1265(10)
_cell_angle_alpha                90
_cell_angle_beta                 94.038(2)
_cell_angle_gamma                90
_cell_volume                     14029.3(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    28271
_cell_measurement_temperature    150
_cell_measurement_theta_max      25.71
_cell_measurement_theta_min      1.65
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.739
_exptl_absorpt_correction_T_max  0.9470
_exptl_absorpt_correction_T_min  0.5766
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'STOE XRED, XSHAPE & LANA'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             5184
_exptl_crystal_size_max          0.285
_exptl_crystal_size_mid          0.212
_exptl_crystal_size_min          0.071
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0718
_diffrn_reflns_av_unetI/netI     0.0825
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            29245
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.579
_diffrn_reflns_theta_max         25.579
_diffrn_reflns_theta_min         1.649
_diffrn_ambient_temperature      150
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           0.000
_diffrn_source_power             0.000
_diffrn_source_voltage           0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8786
_reflns_number_total             12956
_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       'X-Area Recipe 1.33.0.0 (STOE, 2015)'
_computing_data_collection       'X-Area WinXpose 2.0.22.0 (STOE, 2016)'
_computing_data_reduction        
;
X-Area Integrate 1.71.0.0 (STOE, 2016)
X-Area X-Red32 1.63.2.0 (STOE, 2017)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.744
_refine_diff_density_min         -0.974
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     757
_refine_ls_number_reflns         12956
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1038
_refine_ls_R_factor_gt           0.0697
_refine_ls_restrained_S_all      1.027
_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)+(0.0920P)²+59.6568P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1681
_refine_ls_wR_factor_ref         0.1887
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C22(H22), C23(H23),
  C24(H24), C25(H25), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31),
 C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C41(H41), C42(H42),
  C43(H43), C44(H44), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50),
 C52(H52), C53(H53), C54(H54), C55(H55), C56(H56), C59(H59), C60(H60), C61(H61),
  C62(H62), C64(H64), C65(H65), C66(H66), C67(H67), C68(H68), C70(H70),
 C71(H71), C72(H72), C73(H73), C74(H74)
;
_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
Cu1 Cu 0.65882(2) 0.73191(4) 0.60255(2) 0.02364(16) Uani 1 1 d . . . . .
Cu2 Cu 0.75291(2) 0.53884(4) 0.61013(2) 0.02457(16) Uani 1 1 d . . . . .
P1 P 0.65428(5) 0.85625(8) 0.63825(3) 0.0244(3) Uani 1 1 d . . . . .
P2 P 0.73783(5) 0.43144(8) 0.56888(3) 0.0255(3) Uani 1 1 d . . . . .
P3 P 0.58746(5) 0.70337(8) 0.56780(3) 0.0247(3) Uani 1 1 d . . . . .
P4 P 0.83059(5) 0.53750(9) 0.64219(3) 0.0255(3) Uani 1 1 d . . . . .
N1 N 0.73668(15) 0.7653(3) 0.60060(10) 0.0244(9) Uani 1 1 d . . . . .
N2 N 0.75409(16) 0.6352(3) 0.56867(10) 0.0242(9) Uani 1 1 d . . . . .
N3 N 0.63864(15) 0.6057(3) 0.62650(10) 0.0233(8) Uani 1 1 d . . . . .
N4 N 0.72097(16) 0.5854(3) 0.65356(10) 0.0258(9) Uani 1 1 d . . . . .
C1 C 0.76403(18) 0.7235(3) 0.57789(12) 0.0235(10) Uani 1 1 d . . . . .
H1 H 0.791124 0.756867 0.568012 0.028 Uiso 1 1 calc R . . . .
C2 C 0.7556(2) 0.8479(3) 0.61693(13) 0.0268(11) Uani 1 1 d . . . . .
C3 C 0.72117(19) 0.9011(3) 0.63597(13) 0.0267(11) Uani 1 1 d . . . . .
C4 C 0.7387(2) 0.9852(3) 0.65227(16) 0.0385(13) Uani 1 1 d . . . . .
H4 H 0.714947 1.021975 0.663936 0.046 Uiso 1 1 calc R . . . .
C5 C 0.7903(2) 1.0146(4) 0.65139(18) 0.0480(16) Uani 1 1 d . . . . .
H5 H 0.801814 1.070976 0.662242 0.058 Uiso 1 1 calc R . . . .
C6 C 0.8250(2) 0.9593(4) 0.63418(16) 0.0416(14) Uani 1 1 d . . . . .
H6 H 0.860531 0.977397 0.634092 0.050 Uiso 1 1 calc R . . . .
C7 C 0.80804(19) 0.8778(3) 0.61712(14) 0.0308(11) Uani 1 1 d . . . . .
H7 H 0.832229 0.841836 0.605469 0.037 Uiso 1 1 calc R . . . .
C8 C 0.6144(2) 0.9601(3) 0.62747(13) 0.0294(11) Uani 1 1 d . . . . .
C9 C 0.6159(2) 0.9928(4) 0.59405(14) 0.0389(13) Uani 1 1 d . . . . .
H9 H 0.636565 0.961159 0.578666 0.047 Uiso 1 1 calc R . . . .
C10 C 0.5870(3) 1.0720(4) 0.58329(17) 0.0497(16) Uani 1 1 d . . . . .
H10 H 0.589704 1.095334 0.560995 0.060 Uiso 1 1 calc R . . . .
C11 C 0.5550(2) 1.1158(4) 0.60434(18) 0.0500(17) Uani 1 1 d . . . . .
H11 H 0.534843 1.168281 0.596532 0.060 Uiso 1 1 calc R . . . .
C12 C 0.5521(2) 1.0832(4) 0.63754(18) 0.0461(15) Uani 1 1 d . . . . .
H12 H 0.529984 1.113968 0.652277 0.055 Uiso 1 1 calc R . . . .
C13 C 0.5814(2) 1.0057(4) 0.64926(15) 0.0347(12) Uani 1 1 d . . . . .
H13 H 0.579135 0.983883 0.671805 0.042 Uiso 1 1 calc R . . . .
C14 C 0.6441(2) 0.8350(3) 0.68288(13) 0.0283(11) Uani 1 1 d . . . . .
C15 C 0.6776(3) 0.8628(4) 0.71092(15) 0.0436(14) Uani 1 1 d . . . . .
H15 H 0.709083 0.895032 0.707383 0.052 Uiso 1 1 calc R . . . .
C16 C 0.6644(3) 0.8430(5) 0.74403(17) 0.0616(19) Uani 1 1 d . . . . .
H16 H 0.686725 0.863277 0.762778 0.074 Uiso 1 1 calc R . . . .
C17 C 0.6191(4) 0.7941(6) 0.74971(18) 0.072(2) Uani 1 1 d . . . . .
H17 H 0.610535 0.781213 0.772219 0.086 Uiso 1 1 calc R . . . .
C18 C 0.5865(3) 0.7641(5) 0.72237(18) 0.0614(19) Uani 1 1 d . . . . .
H18 H 0.555549 0.730426 0.726206 0.074 Uiso 1 1 calc R . . . .
C19 C 0.5989(2) 0.7833(4) 0.68925(14) 0.0385(13) Uani 1 1 d . . . . .
H19 H 0.576706 0.761260 0.670726 0.046 Uiso 1 1 calc R . . . .
C20 C 0.77135(19) 0.5960(3) 0.53881(12) 0.0238(10) Uani 1 1 d . . . . .
C21 C 0.7633(2) 0.4969(3) 0.53395(13) 0.0289(11) Uani 1 1 d . . . . .
C22 C 0.7782(2) 0.4554(4) 0.50364(13) 0.0324(12) Uani 1 1 d . . . . .
H22 H 0.773831 0.389772 0.500655 0.039 Uiso 1 1 calc R . . . .
C23 C 0.7989(2) 0.5072(4) 0.47807(15) 0.0417(14) Uani 1 1 d . . . . .
H23 H 0.807895 0.477804 0.457717 0.050 Uiso 1 1 calc R . . . .
C24 C 0.8065(2) 0.6049(4) 0.48292(14) 0.0395(13) Uani 1 1 d . . . . .
H24 H 0.821334 0.640884 0.465810 0.047 Uiso 1 1 calc R . . . .
C25 C 0.7927(2) 0.6484(3) 0.51221(13) 0.0303(11) Uani 1 1 d . . . . .
H25 H 0.797450 0.714040 0.514712 0.036 Uiso 1 1 calc R . . . .
C26 C 0.7763(2) 0.3224(3) 0.56865(13) 0.0309(12) Uani 1 1 d . . . . .
C27 C 0.7525(3) 0.2342(4) 0.57452(16) 0.0471(15) Uani 1 1 d . . . . .
H27 H 0.716144 0.229633 0.577031 0.057 Uiso 1 1 calc R . . . .
C28 C 0.7847(4) 0.1533(4) 0.57651(18) 0.071(3) Uani 1 1 d . . . . .
H28 H 0.769444 0.093674 0.579712 0.086 Uiso 1 1 calc R . . . .
C29 C 0.8380(4) 0.1601(5) 0.57384(18) 0.072(3) Uani 1 1 d . . . . .
H29 H 0.859053 0.105454 0.575834 0.086 Uiso 1 1 calc R . . . .
C30 C 0.8607(3) 0.2462(5) 0.56828(16) 0.0546(18) Uani 1 1 d . . . . .
H30 H 0.897302 0.250353 0.566345 0.066 Uiso 1 1 calc R . . . .
C31 C 0.8302(2) 0.3261(4) 0.56554(15) 0.0400(13) Uani 1 1 d . . . . .
H31 H 0.846190 0.384640 0.561480 0.048 Uiso 1 1 calc R . . . .
C32 C 0.6715(2) 0.3918(3) 0.55489(13) 0.0305(11) Uani 1 1 d . . . . .
C33 C 0.6320(2) 0.4073(4) 0.57706(16) 0.0413(14) Uani 1 1 d . . . . .
H33 H 0.639505 0.442563 0.597185 0.050 Uiso 1 1 calc R . . . .
C34 C 0.5821(2) 0.3717(4) 0.56991(17) 0.0467(15) Uani 1 1 d . . . . .
H34 H 0.555921 0.383365 0.585198 0.056 Uiso 1 1 calc R . . . .
C35 C 0.5698(2) 0.3197(4) 0.54101(16) 0.0432(14) Uani 1 1 d . . . . .
H35 H 0.535893 0.294262 0.536646 0.052 Uiso 1 1 calc R . . . .
C36 C 0.6077(3) 0.3056(5) 0.51864(17) 0.0540(17) Uani 1 1 d . . . . .
H36 H 0.599279 0.271351 0.498396 0.065 Uiso 1 1 calc R . . . .
C37 C 0.6585(2) 0.3403(5) 0.52498(15) 0.0483(16) Uani 1 1 d . . . . .
H37 H 0.684052 0.329267 0.509216 0.058 Uiso 1 1 calc R . . . .
C38 C 0.66911(19) 0.5872(3) 0.65446(13) 0.0254(10) Uani 1 1 d . . . . .
H38 H 0.653772 0.575185 0.675190 0.030 Uiso 1 1 calc R . . . .
C39 C 0.58492(19) 0.5875(3) 0.62478(12) 0.0245(10) Uani 1 1 d . . . . .
C40 C 0.55356(19) 0.6262(3) 0.59672(12) 0.0244(10) Uani 1 1 d . . . . .
C41 C 0.4996(2) 0.6072(3) 0.59324(13) 0.0311(11) Uani 1 1 d . . . . .
H41 H 0.478919 0.633377 0.574740 0.037 Uiso 1 1 calc R . . . .
C42 C 0.4763(2) 0.5510(4) 0.61643(14) 0.0322(12) Uani 1 1 d . . . . .
H42 H 0.439900 0.539143 0.613844 0.039 Uiso 1 1 calc R . . . .
C43 C 0.5065(2) 0.5119(4) 0.64359(14) 0.0334(12) Uani 1 1 d . . . . .
H43 H 0.490233 0.473792 0.659484 0.040 Uiso 1 1 calc R . . . .
C44 C 0.5600(2) 0.5279(3) 0.64773(13) 0.0281(11) Uani 1 1 d . . . . .
H44 H 0.580036 0.499048 0.665945 0.034 Uiso 1 1 calc R . . . .
C45 C 0.5915(2) 0.6394(3) 0.52766(13) 0.0276(11) Uani 1 1 d . . . . .
C46 C 0.5489(2) 0.6050(3) 0.50783(13) 0.0325(12) Uani 1 1 d . . . . .
H46 H 0.515069 0.608413 0.516059 0.039 Uiso 1 1 calc R . . . .
C47 C 0.5550(2) 0.5652(4) 0.47584(14) 0.0350(12) Uani 1 1 d . . . . .
H47 H 0.525476 0.542030 0.462586 0.042 Uiso 1 1 calc R . . . .
C48 C 0.6041(3) 0.5598(4) 0.46371(15) 0.0424(14) Uani 1 1 d . . . . .
H48 H 0.608116 0.534976 0.441763 0.051 Uiso 1 1 calc R . . . .
C49 C 0.6477(2) 0.5907(4) 0.48350(14) 0.0404(13) Uani 1 1 d . . . . .
H49 H 0.681569 0.584307 0.475660 0.049 Uiso 1 1 calc R . . . .
C50 C 0.6408(2) 0.6316(4) 0.51535(13) 0.0340(12) Uani 1 1 d . . . . .
H50 H 0.670373 0.654165 0.528669 0.041 Uiso 1 1 calc R . . . .
C51 C 0.53675(19) 0.7929(3) 0.55636(13) 0.0270(11) Uani 1 1 d . . . . .
C52 C 0.5258(2) 0.8223(3) 0.52301(14) 0.0341(12) Uani 1 1 d . . . . .
H52 H 0.544076 0.795377 0.505360 0.041 Uiso 1 1 calc R . . . .
C53 C 0.4877(2) 0.8916(4) 0.51521(16) 0.0421(14) Uani 1 1 d . . . . .
H53 H 0.480028 0.909644 0.492277 0.051 Uiso 1 1 calc R . . . .
C54 C 0.4616(2) 0.9334(4) 0.54041(16) 0.0434(14) Uani 1 1 d . . . . .
H54 H 0.435939 0.979918 0.534939 0.052 Uiso 1 1 calc R . . . .
C55 C 0.4731(2) 0.9066(4) 0.57427(17) 0.0474(15) Uani 1 1 d . . . . .
H55 H 0.455766 0.935890 0.591885 0.057 Uiso 1 1 calc R . . . .
C56 C 0.5101(2) 0.8366(4) 0.58206(14) 0.0368(13) Uani 1 1 d . . . . .
H56 H 0.517445 0.818290 0.604992 0.044 Uiso 1 1 calc R . . . .
C57 C 0.7530(2) 0.5904(3) 0.68428(12) 0.0277(11) Uani 1 1 d . . . . .
C58 C 0.8068(2) 0.5670(3) 0.68369(13) 0.0284(11) Uani 1 1 d . . . . .
C59 C 0.8393(2) 0.5673(4) 0.71400(14) 0.0359(12) Uani 1 1 d . . . . .
H59 H 0.874929 0.549713 0.713548 0.043 Uiso 1 1 calc R . . . .
C60 C 0.8194(2) 0.5935(4) 0.74486(14) 0.0437(14) Uani 1 1 d . . . . .
H60 H 0.841171 0.592749 0.765313 0.052 Uiso 1 1 calc R . . . .
C61 C 0.7674(2) 0.6204(4) 0.74496(15) 0.0435(14) Uani 1 1 d . . . . .
H61 H 0.754074 0.639341 0.765699 0.052 Uiso 1 1 calc R . . . .
C62 C 0.7344(2) 0.6205(4) 0.71548(13) 0.0329(12) Uani 1 1 d . . . . .
H62 H 0.699246 0.640655 0.716233 0.039 Uiso 1 1 calc R . . . .
C63 C 0.87471(19) 0.4365(3) 0.65170(13) 0.0276(11) Uani 1 1 d . . . . .
C64 C 0.8530(2) 0.3465(3) 0.64917(13) 0.0320(12) Uani 1 1 d . . . . .
H64 H 0.816796 0.338954 0.643121 0.038 Uiso 1 1 calc R . . . .
C65 C 0.8850(2) 0.2671(4) 0.65562(15) 0.0400(14) Uani 1 1 d . . . . .
H65 H 0.870174 0.206178 0.654084 0.048 Uiso 1 1 calc R . . . .
C66 C 0.9376(2) 0.2779(4) 0.66414(14) 0.0413(14) Uani 1 1 d . . . . .
H66 H 0.959061 0.224263 0.668041 0.050 Uiso 1 1 calc R . . . .
C67 C 0.9594(2) 0.3662(4) 0.66704(16) 0.0427(14) Uani 1 1 d . . . . .
H67 H 0.995553 0.373510 0.673205 0.051 Uiso 1 1 calc R . . . .
C68 C 0.9276(2) 0.4453(4) 0.66078(15) 0.0373(13) Uani 1 1 d . . . . .
H68 H 0.942610 0.505966 0.662815 0.045 Uiso 1 1 calc R . . . .
C69 C 0.8755(2) 0.6310(3) 0.63195(13) 0.0303(11) Uani 1 1 d . . . . .
C70 C 0.8876(2) 0.6394(4) 0.59760(15) 0.0348(12) Uani 1 1 d . . . . .
H70 H 0.873235 0.595611 0.581439 0.042 Uiso 1 1 calc R . . . .
C71 C 0.9202(2) 0.7104(4) 0.58690(16) 0.0406(14) Uani 1 1 d . . . . .
H71 H 0.927736 0.714445 0.563757 0.049 Uiso 1 1 calc R . . . .
C72 C 0.9418(2) 0.7755(4) 0.61038(19) 0.0471(16) Uani 1 1 d . . . . .
H72 H 0.963416 0.824536 0.603140 0.056 Uiso 1 1 calc R . . . .
C73 C 0.9315(2) 0.7683(4) 0.64415(17) 0.0430(15) Uani 1 1 d . . . . .
H73 H 0.946874 0.811641 0.660121 0.052 Uiso 1 1 calc R . . . .
C74 C 0.8987(2) 0.6977(4) 0.65509(15) 0.0374(13) Uani 1 1 d . . . . .
H74 H 0.891886 0.694346 0.678353 0.045 Uiso 1 1 calc R . . . .


_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
Cu1 P1 2.2529(13) . ?
Cu1 P3 2.2266(14) . ?
Cu1 N1 2.042(4) . ?
Cu1 N3 2.095(4) . ?
Cu2 P2 2.2289(14) . ?
Cu2 P4 2.2648(14) . ?
Cu2 N2 2.120(4) . ?
Cu2 N4 2.043(4) . ?
P1 C3 1.824(5) . ?
P1 C8 1.817(5) . ?
P1 C14 1.808(5) . ?
P2 C21 1.808(5) . ?
P2 C26 1.826(5) . ?
P2 C32 1.826(5) . ?
P3 C40 1.831(5) . ?
P3 C45 1.821(5) . ?
P3 C51 1.840(5) . ?
P4 C58 1.820(5) . ?
P4 C63 1.837(5) . ?
P4 C69 1.810(5) . ?
N1 C1 1.307(6) . ?
N1 C2 1.400(6) . ?
N2 C1 1.319(6) . ?
N2 C20 1.391(6) . ?
N3 C38 1.321(6) . ?
N3 C39 1.388(6) . ?
N4 C38 1.322(6) . ?
N4 C57 1.406(6) . ?
C1 H1 0.9400 . ?
C2 C3 1.407(7) . ?
C2 C7 1.398(7) . ?
C3 C4 1.407(7) . ?
C4 H4 0.9400 . ?
C4 C5 1.379(8) . ?
C5 H5 0.9400 . ?
C5 C6 1.387(8) . ?
C6 H6 0.9400 . ?
C6 C7 1.385(7) . ?
C7 H7 0.9400 . ?
C8 C9 1.390(7) . ?
C8 C13 1.394(7) . ?
C9 H9 0.9400 . ?
C9 C10 1.388(8) . ?
C10 H10 0.9400 . ?
C10 C11 1.348(9) . ?
C11 H11 0.9400 . ?
C11 C12 1.386(9) . ?
C12 H12 0.9400 . ?
C12 C13 1.385(8) . ?
C13 H13 0.9400 . ?
C14 C15 1.397(8) . ?
C14 C19 1.399(7) . ?
C15 H15 0.9400 . ?
C15 C16 1.389(9) . ?
C16 H16 0.9400 . ?
C16 C17 1.374(11) . ?
C17 H17 0.9400 . ?
C17 C18 1.375(11) . ?
C18 H18 0.9400 . ?
C18 C19 1.383(8) . ?
C19 H19 0.9400 . ?
C20 C21 1.426(7) . ?
C20 C25 1.416(7) . ?
C21 C22 1.399(7) . ?
C22 H22 0.9400 . ?
C22 C23 1.375(8) . ?
C23 H23 0.9400 . ?
C23 C24 1.406(8) . ?
C24 H24 0.9400 . ?
C24 C25 1.368(7) . ?
C25 H25 0.9400 . ?
C26 C27 1.411(8) . ?
C26 C31 1.387(8) . ?
C27 H27 0.9400 . ?
C27 C28 1.404(9) . ?
C28 H28 0.9400 . ?
C28 C29 1.370(12) . ?
C29 H29 0.9400 . ?
C29 C30 1.371(11) . ?
C30 H30 0.9400 . ?
C30 C31 1.370(8) . ?
C31 H31 0.9400 . ?
C32 C33 1.389(8) . ?
C32 C37 1.398(8) . ?
C33 H33 0.9400 . ?
C33 C34 1.376(8) . ?
C34 H34 0.9400 . ?
C34 C35 1.366(8) . ?
C35 H35 0.9400 . ?
C35 C36 1.362(9) . ?
C36 H36 0.9400 . ?
C36 C37 1.387(8) . ?
C37 H37 0.9400 . ?
C38 H38 0.9400 . ?
C39 C40 1.421(7) . ?
C39 C44 1.413(7) . ?
C40 C41 1.395(7) . ?
C41 H41 0.9400 . ?
C41 C42 1.371(7) . ?
C42 H42 0.9400 . ?
C42 C43 1.381(8) . ?
C43 H43 0.9400 . ?
C43 C44 1.378(7) . ?
C44 H44 0.9400 . ?
C45 C46 1.377(7) . ?
C45 C50 1.380(7) . ?
C46 H46 0.9400 . ?
C46 C47 1.391(7) . ?
C47 H47 0.9400 . ?
C47 C48 1.370(8) . ?
C48 H48 0.9400 . ?
C48 C49 1.377(8) . ?
C49 H49 0.9400 . ?
C49 C50 1.395(7) . ?
C50 H50 0.9400 . ?
C51 C52 1.379(7) . ?
C51 C56 1.395(7) . ?
C52 H52 0.9400 . ?
C52 C53 1.395(8) . ?
C53 H53 0.9400 . ?
C53 C54 1.362(9) . ?
C54 H54 0.9400 . ?
C54 C55 1.389(8) . ?
C55 H55 0.9400 . ?
C55 C56 1.385(8) . ?
C56 H56 0.9400 . ?
C57 C58 1.409(7) . ?
C57 C62 1.406(7) . ?
C58 C59 1.398(7) . ?
C59 H59 0.9400 . ?
C59 C60 1.392(8) . ?
C60 H60 0.9400 . ?
C60 C61 1.378(8) . ?
C61 H61 0.9400 . ?
C61 C62 1.379(8) . ?
C62 H62 0.9400 . ?
C63 C64 1.388(7) . ?
C63 C68 1.372(7) . ?
C64 H64 0.9400 . ?
C64 C65 1.399(7) . ?
C65 H65 0.9400 . ?
C65 C66 1.366(8) . ?
C66 H66 0.9400 . ?
C66 C67 1.367(8) . ?
C67 H67 0.9400 . ?
C67 C68 1.391(7) . ?
C68 H68 0.9400 . ?
C69 C70 1.405(7) . ?
C69 C74 1.408(7) . ?
C70 H70 0.9400 . ?
C70 C71 1.386(8) . ?
C71 H71 0.9400 . ?
C71 C72 1.386(9) . ?
C72 H72 0.9400 . ?
C72 C73 1.369(9) . ?
C73 H73 0.9400 . ?
C73 C74 1.387(8) . ?
C74 H74 0.9400 . ?

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
P3 Cu1 P1 116.41(5) . . ?
N1 Cu1 P1 86.27(12) . . ?
N1 Cu1 P3 140.34(12) . . ?
N1 Cu1 N3 118.82(15) . . ?
N3 Cu1 P1 111.20(11) . . ?
N3 Cu1 P3 84.50(11) . . ?
P2 Cu2 P4 119.63(5) . . ?
N2 Cu2 P2 83.94(11) . . ?
N2 Cu2 P4 111.75(12) . . ?
N4 Cu2 P2 139.76(12) . . ?
N4 Cu2 P4 85.66(12) . . ?
N4 Cu2 N2 117.21(15) . . ?
C3 P1 Cu1 98.75(16) . . ?
C8 P1 Cu1 122.56(18) . . ?
C8 P1 C3 102.5(2) . . ?
C14 P1 Cu1 119.08(16) . . ?
C14 P1 C3 107.6(2) . . ?
C14 P1 C8 104.1(2) . . ?
C21 P2 Cu2 98.40(16) . . ?
C21 P2 C26 102.0(2) . . ?
C21 P2 C32 107.7(2) . . ?
C26 P2 Cu2 120.90(17) . . ?
C32 P2 Cu2 122.33(18) . . ?
C32 P2 C26 102.9(2) . . ?
C40 P3 Cu1 97.46(16) . . ?
C40 P3 C51 102.0(2) . . ?
C45 P3 Cu1 121.57(17) . . ?
C45 P3 C40 107.1(2) . . ?
C45 P3 C51 102.3(2) . . ?
C51 P3 Cu1 123.45(16) . . ?
C58 P4 Cu2 99.24(17) . . ?
C58 P4 C63 103.5(2) . . ?
C63 P4 Cu2 127.97(17) . . ?
C69 P4 Cu2 114.26(17) . . ?
C69 P4 C58 106.6(2) . . ?
C69 P4 C63 103.0(2) . . ?
C1 N1 Cu1 119.0(3) . . ?
C1 N1 C2 120.3(4) . . ?
C2 N1 Cu1 118.6(3) . . ?
C1 N2 Cu2 114.3(3) . . ?
C1 N2 C20 122.7(4) . . ?
C20 N2 Cu2 114.2(3) . . ?
C38 N3 Cu1 113.0(3) . . ?
C38 N3 C39 121.4(4) . . ?
C39 N3 Cu1 114.1(3) . . ?
C38 N4 Cu2 119.0(3) . . ?
C38 N4 C57 119.7(4) . . ?
C57 N4 Cu2 119.1(3) . . ?
N1 C1 N2 120.8(4) . . ?
N1 C1 H1 119.6 . . ?
N2 C1 H1 119.6 . . ?
N1 C2 C3 118.7(4) . . ?
C7 C2 N1 123.5(4) . . ?
C7 C2 C3 117.7(4) . . ?
C2 C3 P1 117.3(4) . . ?
C4 C3 P1 122.6(4) . . ?
C4 C3 C2 120.1(5) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 121.0(5) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 H5 120.6 . . ?
C4 C5 C6 118.7(5) . . ?
C6 C5 H5 120.6 . . ?
C5 C6 H6 119.5 . . ?
C7 C6 C5 121.1(5) . . ?
C7 C6 H6 119.5 . . ?
C2 C7 H7 119.4 . . ?
C6 C7 C2 121.2(5) . . ?
C6 C7 H7 119.4 . . ?
C9 C8 P1 115.8(4) . . ?
C9 C8 C13 118.6(5) . . ?
C13 C8 P1 125.5(4) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.3(5) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 121.0(6) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 H11 120.2 . . ?
C10 C11 C12 119.6(5) . . ?
C12 C11 H11 120.2 . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.7(5) . . ?
C13 C12 H12 119.6 . . ?
C8 C13 H13 120.1 . . ?
C12 C13 C8 119.7(5) . . ?
C12 C13 H13 120.1 . . ?
C15 C14 P1 126.2(4) . . ?
C15 C14 C19 118.0(5) . . ?
C19 C14 P1 115.7(4) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.1(6) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.8(7) . . ?
C17 C16 H16 119.6 . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.8(7) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.2(7) . . ?
C19 C18 H18 119.9 . . ?
C14 C19 H19 119.5 . . ?
C18 C19 C14 121.0(6) . . ?
C18 C19 H19 119.5 . . ?
N2 C20 C21 116.9(4) . . ?
N2 C20 C25 124.7(4) . . ?
C25 C20 C21 118.3(4) . . ?
C20 C21 P2 117.2(4) . . ?
C22 C21 P2 124.0(4) . . ?
C22 C21 C20 118.7(5) . . ?
C21 C22 H22 118.9 . . ?
C23 C22 C21 122.3(5) . . ?
C23 C22 H22 118.9 . . ?
C22 C23 H23 120.6 . . ?
C22 C23 C24 118.8(5) . . ?
C24 C23 H23 120.6 . . ?
C23 C24 H24 119.6 . . ?
C25 C24 C23 120.9(5) . . ?
C25 C24 H24 119.6 . . ?
C20 C25 H25 119.5 . . ?
C24 C25 C20 121.0(5) . . ?
C24 C25 H25 119.5 . . ?
C27 C26 P2 120.6(5) . . ?
C31 C26 P2 120.1(4) . . ?
C31 C26 C27 119.0(5) . . ?
C26 C27 H27 120.9 . . ?
C28 C27 C26 118.3(7) . . ?
C28 C27 H27 120.9 . . ?
C27 C28 H28 119.5 . . ?
C29 C28 C27 121.0(7) . . ?
C29 C28 H28 119.5 . . ?
C28 C29 H29 119.8 . . ?
C28 C29 C30 120.3(6) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.0(7) . . ?
C31 C30 H30 120.0 . . ?
C26 C31 H31 119.3 . . ?
C30 C31 C26 121.3(6) . . ?
C30 C31 H31 119.3 . . ?
C33 C32 P2 117.2(4) . . ?
C33 C32 C37 117.8(5) . . ?
C37 C32 P2 124.7(4) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 C32 120.8(5) . . ?
C34 C33 H33 119.6 . . ?
C33 C34 H34 119.4 . . ?
C35 C34 C33 121.2(6) . . ?
C35 C34 H34 119.4 . . ?
C34 C35 H35 120.6 . . ?
C36 C35 C34 118.8(6) . . ?
C36 C35 H35 120.6 . . ?
C35 C36 H36 119.2 . . ?
C35 C36 C37 121.7(6) . . ?
C37 C36 H36 119.2 . . ?
C32 C37 H37 120.1 . . ?
C36 C37 C32 119.7(6) . . ?
C36 C37 H37 120.1 . . ?
N3 C38 N4 120.6(4) . . ?
N3 C38 H38 119.7 . . ?
N4 C38 H38 119.7 . . ?
N3 C39 C40 117.6(4) . . ?
N3 C39 C44 124.4(4) . . ?
C44 C39 C40 117.9(4) . . ?
C39 C40 P3 116.4(4) . . ?
C41 C40 P3 123.8(4) . . ?
C41 C40 C39 119.7(4) . . ?
C40 C41 H41 119.5 . . ?
C42 C41 C40 120.9(5) . . ?
C42 C41 H41 119.5 . . ?
C41 C42 H42 120.0 . . ?
C41 C42 C43 119.9(5) . . ?
C43 C42 H42 120.0 . . ?
C42 C43 H43 119.5 . . ?
C44 C43 C42 121.0(5) . . ?
C44 C43 H43 119.5 . . ?
C39 C44 H44 119.8 . . ?
C43 C44 C39 120.5(5) . . ?
C43 C44 H44 119.8 . . ?
C46 C45 P3 124.9(4) . . ?
C46 C45 C50 118.3(5) . . ?
C50 C45 P3 116.7(4) . . ?
C45 C46 H46 119.4 . . ?
C45 C46 C47 121.1(5) . . ?
C47 C46 H46 119.4 . . ?
C46 C47 H47 120.1 . . ?
C48 C47 C46 119.8(5) . . ?
C48 C47 H47 120.1 . . ?
C47 C48 H48 119.8 . . ?
C47 C48 C49 120.3(5) . . ?
C49 C48 H48 119.8 . . ?
C48 C49 H49 120.4 . . ?
C48 C49 C50 119.2(5) . . ?
C50 C49 H49 120.4 . . ?
C45 C50 C49 121.2(5) . . ?
C45 C50 H50 119.4 . . ?
C49 C50 H50 119.4 . . ?
C52 C51 P3 121.9(4) . . ?
C52 C51 C56 118.2(5) . . ?
C56 C51 P3 119.8(4) . . ?
C51 C52 H52 119.7 . . ?
C51 C52 C53 120.6(5) . . ?
C53 C52 H52 119.7 . . ?
C52 C53 H53 119.6 . . ?
C54 C53 C52 120.8(5) . . ?
C54 C53 H53 119.6 . . ?
C53 C54 H54 120.3 . . ?
C53 C54 C55 119.4(5) . . ?
C55 C54 H54 120.3 . . ?
C54 C55 H55 120.0 . . ?
C56 C55 C54 119.9(6) . . ?
C56 C55 H55 120.0 . . ?
C51 C56 H56 119.5 . . ?
C55 C56 C51 121.0(5) . . ?
C55 C56 H56 119.5 . . ?
N4 C57 C58 118.6(4) . . ?
N4 C57 C62 123.1(5) . . ?
C62 C57 C58 118.2(5) . . ?
C57 C58 P4 116.9(4) . . ?
C59 C58 P4 122.9(4) . . ?
C59 C58 C57 120.2(5) . . ?
C58 C59 H59 119.8 . . ?
C60 C59 C58 120.5(5) . . ?
C60 C59 H59 119.8 . . ?
C59 C60 H60 120.5 . . ?
C61 C60 C59 119.0(5) . . ?
C61 C60 H60 120.5 . . ?
C60 C61 H61 119.1 . . ?
C60 C61 C62 121.8(5) . . ?
C62 C61 H61 119.1 . . ?
C57 C62 H62 119.9 . . ?
C61 C62 C57 120.2(5) . . ?
C61 C62 H62 119.9 . . ?
C64 C63 P4 117.6(4) . . ?
C68 C63 P4 123.8(4) . . ?
C68 C63 C64 118.6(5) . . ?
C63 C64 H64 120.0 . . ?
C63 C64 C65 119.9(5) . . ?
C65 C64 H64 120.0 . . ?
C64 C65 H65 119.9 . . ?
C66 C65 C64 120.1(5) . . ?
C66 C65 H65 119.9 . . ?
C65 C66 H66 119.8 . . ?
C65 C66 C67 120.4(5) . . ?
C67 C66 H66 119.8 . . ?
C66 C67 H67 120.3 . . ?
C66 C67 C68 119.5(5) . . ?
C68 C67 H67 120.3 . . ?
C63 C68 C67 121.4(5) . . ?
C63 C68 H68 119.3 . . ?
C67 C68 H68 119.3 . . ?
C70 C69 P4 117.3(4) . . ?
C70 C69 C74 116.6(5) . . ?
C74 C69 P4 126.1(4) . . ?
C69 C70 H70 119.1 . . ?
C71 C70 C69 121.8(5) . . ?
C71 C70 H70 119.1 . . ?
C70 C71 H71 120.1 . . ?
C72 C71 C70 119.9(6) . . ?
C72 C71 H71 120.1 . . ?
C71 C72 H72 120.1 . . ?
C73 C72 C71 119.8(5) . . ?
C73 C72 H72 120.1 . . ?
C72 C73 H73 119.6 . . ?
C72 C73 C74 120.8(6) . . ?
C74 C73 H73 119.6 . . ?
C69 C74 H74 119.4 . . ?
C73 C74 C69 121.2(6) . . ?
C73 C74 H74 119.4 . . ?

_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 -0.760 0.961 0.250 1521.5 384.4 thf
2 -0.865 -0.123 0.750 1521.5 384.4 thf

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_md125
_database_code_depnum_ccdc_archive 'CCDC 2094052'
loop_
_audit_author_name
_audit_author_address
'Michael Gamer'
;Karlsruhe Institute of Technology (KIT)
Germany
;
_audit_update_record             
;
2021-07-02 deposited with the CCDC.	2021-08-25 downloaded from the CCDC.
;
_audit_creation_date             2021-07-01
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3

#==============================================================================

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H29 K N2 P2'
_chemical_formula_sum            'C37 H29 K N2 P2'
_chemical_formula_weight         602.66
_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 0.0033 0.0016 '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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
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                   29.7304(9)
_cell_length_b                   9.4819(2)
_cell_length_c                   22.7870(7)
_cell_angle_alpha                90
_cell_angle_beta                 102.235(2)
_cell_angle_gamma                90
_cell_volume                     6277.8(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    33840
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.19
_cell_measurement_theta_min      1.40
_shelx_estimated_absorpt_T_max   0.967
_shelx_estimated_absorpt_T_min   0.864
_exptl_absorpt_coefficient_mu    0.300
_exptl_absorpt_correction_T_max  0.9660
_exptl_absorpt_correction_T_min  0.8693
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2512
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.2030
0 0 -1 0.1720
-5 5 -1 0.2500
4 -4 1 0.2520
-8 0 1 0.0540
1 0 0 0.0580
3 -3 -4 0.2760
-2 2 5 0.3070
-3 4 -5 0.2510

_exptl_crystal_size_max          0.502
_exptl_crystal_size_mid          0.315
_exptl_crystal_size_min          0.112
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            27376
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.808
_diffrn_reflns_theta_min         1.402
_diffrn_ambient_temperature      150
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
 250 frames, detector distance = 120 mm
;
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.000
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.988
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.980
_reflns_number_gt                11462
_reflns_number_total             13226
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
X-Area Recipe 1.34.0.0 (STOE, 2019)
;
_computing_data_collection       
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_data_reduction        
;
X-Area Integrate 1.78.0.0 (STOE, 2020)
X-Area LANA 1.78.0.0 (STOE, 2020)
;
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Diamond 4, Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.89, Darmstadt 2020
MS Word (Microsoft)
Olex2 1.3 (Dolomanov et al., 2009)
;
_refine_diff_density_max         0.422
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.45(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     758
_refine_ls_number_reflns         13226
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0435
_refine_ls_restrained_S_all      1.016
_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)+(0.0668P)²+3.1811P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1079
_refine_ls_wR_factor_ref         0.1130
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.55(5)
 0.45(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C38(H38), C43(H43), C6(H6), C1(H1), C46(H46), C21(H21), C22(H22),
 C33(H33), C7(H7), C13(H13), C44(H44), C58(H58), C9(H9), C10(H10), C64(H64),
 C55(H55), C4(H4), C59(H59), C61(H61), C68(H68), C60(H60), C54(H54), C11(H11),
 C50(H50), C12(H12), C35(H35), C15(H15), C47(H47), C52(H52), C41(H41), C42(H42),
  C48(H48), C19(H19), C74(H74), C27(H27), C56(H56), C34(H34), C70(H70),
 C23(H23), C65(H65), C36(H36), C66(H66), C53(H53), C37(H37), C67(H67), C49(H49),
  C24(H24), C18(H18), C16(H16), C28(H28), C73(H73), C17(H17), C71(H71),
 C29(H29), C31(H31), C72(H72), C30(H30)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 1.48834(3) 1.38052(10) 1.48334(4) 0.0386(2) Uani 1 1 d . . . . .
K2 K 1.50991(3) 0.87918(10) 1.48880(4) 0.0380(2) Uani 1 1 d . . . . .
P1 P 1.59492(4) 1.63677(11) 1.43261(4) 0.0288(2) Uani 1 1 d . . . . .
P3 P 1.59962(3) 0.98008(11) 1.61735(5) 0.0299(2) Uani 1 1 d . . . . .
P4 P 1.40231(4) 1.14567(11) 1.37772(4) 0.0287(2) Uani 1 1 d . . . . .
P2 P 1.40125(4) 1.47862(11) 1.56812(5) 0.0313(2) Uani 1 1 d . . . . .
N1 N 1.55522(11) 1.5845(4) 1.53329(14) 0.0288(7) Uani 1 1 d . . . . .
N4 N 1.44287(11) 1.0869(4) 1.50001(14) 0.0286(7) Uani 1 1 d . . . . .
N3 N 1.51323(11) 1.1312(3) 1.56313(14) 0.0277(7) Uani 1 1 d . . . . .
N2 N 1.48557(11) 1.6324(4) 1.55825(15) 0.0290(7) Uani 1 1 d . . . . .
C20 C 1.46422(13) 1.6951(4) 1.60138(16) 0.0274(8) Uani 1 1 d . . . . .
C51 C 1.64282(14) 1.0508(4) 1.57858(17) 0.0293(8) Uani 1 1 d . . . . .
C3 C 1.62895(13) 1.6007(4) 1.50794(18) 0.0273(8) Uani 1 1 d . . . . .
C5 C 1.69951(15) 1.5876(5) 1.5836(2) 0.0356(9) Uani 1 1 d . . . . .
H5 H 1.732129 1.592776 1.594384 0.043 Uiso 1 1 calc R U . . .
C38 C 1.46791(14) 1.1261(4) 1.55274(17) 0.0280(8) Uani 1 1 d . . . . .
H38 H 1.452755 1.151334 1.583972 0.034 Uiso 1 1 calc R U . . .
C8 C 1.63986(14) 1.6730(5) 1.39018(18) 0.0311(8) Uani 1 1 d . . . . .
C43 C 1.54063(15) 1.3721(5) 1.69546(18) 0.0355(9) Uani 1 1 d . . . . .
H43 H 1.528076 1.452487 1.711057 0.043 Uiso 1 1 calc R U . . .
C39 C 1.53528(13) 1.1926(4) 1.61788(16) 0.0271(8) Uani 1 1 d . . . . .
C25 C 1.42310(14) 1.6358(4) 1.61110(18) 0.0303(8) Uani 1 1 d . . . . .
C40 C 1.57772(14) 1.1368(4) 1.64864(18) 0.0306(8) Uani 1 1 d . . . . .
C6 C 1.67416(15) 1.5643(5) 1.62671(19) 0.0350(9) Uani 1 1 d . . . . .
H6 H 1.689546 1.551608 1.667373 0.042 Uiso 1 1 calc R U . . .
C1 C 1.53064(13) 1.6265(4) 1.57221(17) 0.0279(8) Uani 1 1 d . . . . .
H1 H 1.546155 1.653135 1.611478 0.034 Uiso 1 1 calc R U . . .
C46 C 1.68361(14) 0.9175(5) 1.70083(18) 0.0333(9) Uani 1 1 d . . . . .
H46 H 1.699073 0.972926 1.676519 0.040 Uiso 1 1 calc R U . . .
C62 C 1.36895(14) 1.1082(4) 1.43464(17) 0.0282(8) Uani 1 1 d . . . . .
C57 C 1.39530(13) 1.0852(4) 1.49346(17) 0.0288(8) Uani 1 1 d . . . . .
C26 C 1.35997(14) 1.5520(5) 1.50456(19) 0.0339(9) Uani 1 1 d . . . . .
C21 C 1.48137(14) 1.8159(4) 1.63352(17) 0.0302(8) Uani 1 1 d . . . . .
H21 H 1.509274 1.856570 1.627625 0.036 Uiso 1 1 calc R U . . .
C63 C 1.35639(14) 1.1790(5) 1.31132(18) 0.0321(9) Uani 1 1 d . . . . .
C45 C 1.63624(14) 0.9034(4) 1.68514(18) 0.0310(8) Uani 1 1 d . . . . .
C32 C 1.36268(14) 1.4041(4) 1.6134(2) 0.0335(9) Uani 1 1 d . . . . .
C22 C 1.45842(16) 1.8773(5) 1.67379(19) 0.0361(9) Uani 1 1 d . . . . .
H22 H 1.470852 1.959166 1.695286 0.043 Uiso 1 1 calc R U . . .
C14 C 1.57716(13) 1.4576(5) 1.40653(18) 0.0313(9) Uani 1 1 d . . . . .
C33 C 1.31520(14) 1.4150(5) 1.5996(2) 0.0351(9) Uani 1 1 d . . . . .
H33 H 1.300734 1.469929 1.566016 0.042 Uiso 1 1 calc R U . . .
C2 C 1.60313(13) 1.5809(4) 1.55247(17) 0.0283(8) Uani 1 1 d . . . . .
C7 C 1.62691(14) 1.5591(4) 1.61171(18) 0.0324(9) Uani 1 1 d . . . . .
H7 H 1.610131 1.540345 1.641998 0.039 Uiso 1 1 calc R U . . .
C13 C 1.64603(17) 1.8114(5) 1.37557(19) 0.0387(10) Uani 1 1 d . . . . .
H13 H 1.627034 1.882288 1.387117 0.046 Uiso 1 1 calc R U . . .
C44 C 1.51733(14) 1.3104(5) 1.64243(17) 0.0312(8) Uani 1 1 d . . . . .
H44 H 1.488650 1.348644 1.622343 0.037 Uiso 1 1 calc R U . . .
C58 C 1.37169(14) 1.0630(5) 1.53980(19) 0.0337(9) Uani 1 1 d . . . . .
H58 H 1.388541 1.041504 1.579049 0.040 Uiso 1 1 calc R U . . .
C9 C 1.66769(15) 1.5699(5) 1.3715(2) 0.0363(9) Uani 1 1 d . . . . .
H9 H 1.664281 1.473674 1.381295 0.044 Uiso 1 1 calc R U . . .
C10 C 1.69989(15) 1.6076(5) 1.3390(2) 0.0400(10) Uani 1 1 d . . . . .
H10 H 1.717759 1.536623 1.325254 0.048 Uiso 1 1 calc R U . . .
C64 C 1.34992(17) 1.3175(5) 1.2916(2) 0.0412(10) Uani 1 1 d . . . . .
H64 H 1.369509 1.389268 1.311914 0.049 Uiso 1 1 calc R U . . .
C55 C 1.69548(18) 1.2240(5) 1.5560(2) 0.0480(12) Uani 1 1 d . . . . .
H55 H 1.707831 1.316691 1.561148 0.058 Uiso 1 1 calc R U . . .
C4 C 1.67671(14) 1.6035(4) 1.5239(2) 0.0322(9) Uani 1 1 d . . . . .
H4 H 1.694027 1.616311 1.493697 0.039 Uiso 1 1 calc R U . . .
C59 C 1.32409(16) 1.0721(6) 1.5291(2) 0.0452(11) Uani 1 1 d . . . . .
H59 H 1.308759 1.058480 1.561288 0.054 Uiso 1 1 calc R U . . .
C61 C 1.32090(15) 1.1155(5) 1.4249(2) 0.0357(9) Uani 1 1 d . . . . .
H61 H 1.303407 1.130758 1.385454 0.043 Uiso 1 1 calc R U . . .
C68 C 1.32784(16) 1.0765(5) 1.2796(2) 0.0405(10) Uani 1 1 d . . . . .
H68 H 1.331592 0.980850 1.292083 0.049 Uiso 1 1 calc R U . . .
C69 C 1.42125(14) 0.9675(5) 1.36124(18) 0.0336(9) Uani 1 1 d . . . . .
C60 C 1.29857(16) 1.1010(6) 1.4718(2) 0.0448(11) Uani 1 1 d . . . . .
H60 H 1.266068 1.110545 1.465084 0.054 Uiso 1 1 calc R U . . .
C54 C 1.71186(18) 1.1302(5) 1.5191(2) 0.0461(11) Uani 1 1 d . . . . .
H54 H 1.735416 1.157688 1.499099 0.055 Uiso 1 1 calc R U . . .
C11 C 1.70657(16) 1.7480(6) 1.3259(2) 0.0462(12) Uani 1 1 d . . . . .
H11 H 1.729567 1.773476 1.304629 0.055 Uiso 1 1 calc R U . . .
C50 C 1.61461(15) 0.8220(5) 1.7217(2) 0.0407(10) Uani 1 1 d . . . . .
H50 H 1.582112 0.811238 1.711674 0.049 Uiso 1 1 calc R U . . .
C12 C 1.67960(19) 1.8498(5) 1.3442(2) 0.0466(12) Uani 1 1 d . . . . .
H12 H 1.683841 1.946232 1.335394 0.056 Uiso 1 1 calc R U . . .
C35 C 1.30910(18) 1.2672(5) 1.6825(2) 0.0462(11) Uani 1 1 d . . . . .
H35 H 1.290771 1.219684 1.705782 0.055 Uiso 1 1 calc R U . . .
C15 C 1.59171(17) 1.3355(5) 1.4401(2) 0.0416(10) Uani 1 1 d . . . . .
H15 H 1.611639 1.343791 1.478485 0.050 Uiso 1 1 calc R U . . .
C47 C 1.70889(16) 0.8512(5) 1.7519(2) 0.0376(10) Uani 1 1 d . . . . .
H47 H 1.741382 0.861855 1.762264 0.045 Uiso 1 1 calc R U . . .
C52 C 1.65956(17) 0.9581(5) 1.5409(2) 0.0421(10) Uani 1 1 d . . . . .
H52 H 1.646981 0.865748 1.535292 0.050 Uiso 1 1 calc R U . . .
C41 C 1.60046(15) 1.2013(5) 1.70237(18) 0.0373(10) Uani 1 1 d . . . . .
H41 H 1.629148 1.164301 1.723082 0.045 Uiso 1 1 calc R U . . .
C42 C 1.58229(16) 1.3163(5) 1.72566(19) 0.0420(11) Uani 1 1 d . . . . .
H42 H 1.598141 1.357471 1.762232 0.050 Uiso 1 1 calc R U . . .
C48 C 1.68672(17) 0.7703(5) 1.7873(2) 0.0448(11) Uani 1 1 d . . . . .
H48 H 1.703914 0.724087 1.821898 0.054 Uiso 1 1 calc R U . . .
C19 C 1.54769(15) 1.4414(6) 1.3507(2) 0.0421(10) Uani 1 1 d . . . . .
H19 H 1.537342 1.522555 1.327275 0.051 Uiso 1 1 calc R U . . .
C74 C 1.45072(16) 0.9535(5) 1.3219(2) 0.0430(11) Uani 1 1 d . . . . .
H74 H 1.460544 1.035227 1.304065 0.052 Uiso 1 1 calc R U . . .
C27 C 1.34482(17) 1.6917(5) 1.4990(2) 0.0434(11) Uani 1 1 d . . . . .
H27 H 1.356499 1.757738 1.529781 0.052 Uiso 1 1 calc R U . . .
C56 C 1.66154(17) 1.1851(5) 1.5855(2) 0.0414(10) Uani 1 1 d . . . . .
H56 H 1.650820 1.250949 1.610800 0.050 Uiso 1 1 calc R U . . .
C34 C 1.28840(16) 1.3475(5) 1.6337(2) 0.0413(11) Uani 1 1 d . . . . .
H34 H 1.255841 1.356307 1.623588 0.050 Uiso 1 1 calc R U . . .
C70 C 1.40787(18) 0.8450(5) 1.3873(2) 0.0433(11) Uani 1 1 d . . . . .
H70 H 1.388015 0.851785 1.414856 0.052 Uiso 1 1 calc R U . . .
C23 C 1.41797(17) 1.8216(5) 1.6831(2) 0.0409(10) Uani 1 1 d . . . . .
H23 H 1.402310 1.864753 1.710675 0.049 Uiso 1 1 calc R U . . .
C65 C 1.3150(2) 1.3531(6) 1.2424(2) 0.0509(13) Uani 1 1 d . . . . .
H65 H 1.310372 1.448813 1.230329 0.061 Uiso 1 1 calc R U . . .
C36 C 1.35623(18) 1.2560(6) 1.6975(2) 0.0514(12) Uani 1 1 d . . . . .
H36 H 1.370501 1.202354 1.731581 0.062 Uiso 1 1 calc R U . . .
C66 C 1.28796(18) 1.2519(7) 1.2120(2) 0.0544(14) Uani 1 1 d . . . . .
H66 H 1.264711 1.276339 1.178090 0.065 Uiso 1 1 calc R U . . .
C53 C 1.69343(19) 0.9955(6) 1.5118(2) 0.0502(12) Uani 1 1 d . . . . .
H53 H 1.704314 0.929515 1.486650 0.060 Uiso 1 1 calc R U . . .
C37 C 1.38307(17) 1.3232(5) 1.6628(2) 0.0445(11) Uani 1 1 d . . . . .
H37 H 1.415611 1.313777 1.672900 0.053 Uiso 1 1 calc R U . . .
C67 C 1.29383(19) 1.1119(6) 1.2299(2) 0.0519(13) Uani 1 1 d . . . . .
H67 H 1.274691 1.040740 1.208360 0.062 Uiso 1 1 calc R U . . .
C49 C 1.63946(18) 0.7566(6) 1.7724(2) 0.0496(12) Uani 1 1 d . . . . .
H49 H 1.624025 0.702154 1.797072 0.060 Uiso 1 1 calc R U . . .
C24 C 1.40010(15) 1.7011(5) 1.6518(2) 0.0391(10) Uani 1 1 d . . . . .
H24 H 1.371985 1.662445 1.657930 0.047 Uiso 1 1 calc R U . . .
C18 C 1.53314(18) 1.3089(7) 1.3285(3) 0.0588(15) Uani 1 1 d . . . . .
H18 H 1.512534 1.299760 1.290699 0.071 Uiso 1 1 calc R U . . .
C16 C 1.5775(2) 1.2035(6) 1.4181(3) 0.0547(13) Uani 1 1 d . . . . .
H16 H 1.587363 1.122150 1.441642 0.066 Uiso 1 1 calc R U . . .
C28 C 1.31310(19) 1.7339(7) 1.4491(2) 0.0555(13) Uani 1 1 d . . . . .
H28 H 1.303454 1.829641 1.445377 0.067 Uiso 1 1 calc R U . . .
C73 C 1.4663(2) 0.8202(7) 1.3081(3) 0.0625(16) Uani 1 1 d . . . . .
H73 H 1.486541 0.812264 1.281207 0.075 Uiso 1 1 calc R U . . .
C17 C 1.5490(2) 1.1889(6) 1.3624(3) 0.0610(15) Uani 1 1 d . . . . .
H17 H 1.540204 1.097665 1.346885 0.073 Uiso 1 1 calc R U . . .
C71 C 1.4234(2) 0.7135(6) 1.3733(3) 0.0593(14) Uani 1 1 d . . . . .
H71 H 1.414032 0.631323 1.391363 0.071 Uiso 1 1 calc R U . . .
C29 C 1.2951(2) 1.6393(8) 1.4046(2) 0.0644(17) Uani 1 1 d . . . . .
H29 H 1.273015 1.669582 1.370519 0.077 Uiso 1 1 calc R U . . .
C31 C 1.3414(2) 1.4586(7) 1.4587(3) 0.0629(16) Uani 1 1 d . . . . .
H31 H 1.351204 1.363057 1.461687 0.075 Uiso 1 1 calc R U . . .
C72 C 1.4522(2) 0.7012(7) 1.3336(3) 0.0651(16) Uani 1 1 d . . . . .
H72 H 1.462222 0.610841 1.323784 0.078 Uiso 1 1 calc R U . . .
C30 C 1.3092(2) 1.5010(8) 1.4093(3) 0.079(2) Uani 1 1 d . . . . .
H30 H 1.296708 1.435181 1.378759 0.094 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
K1 K2 4.7697(14) 1_565 ?
K1 K2 4.7948(14) . ?
K1 P4 3.8320(14) . ?
K1 P2 3.6633(15) . ?
K1 N1 2.834(4) . ?
K1 N4 3.153(4) . ?
K1 N3 2.978(3) . ?
K1 N2 2.947(3) . ?
K1 C14 3.540(4) . ?
K1 C15 3.447(5) . ?
K2 P1 3.8316(14) 1_545 ?
K2 P3 3.6466(14) . ?
K2 N1 3.173(4) 1_545 ?
K2 N4 2.852(3) . ?
K2 N3 2.919(3) . ?
K2 N2 2.998(3) 1_545 ?
K2 C1 3.039(4) 1_545 ?
K2 C70 3.418(5) . ?
P1 C3 1.831(4) . ?
P1 C8 1.840(4) . ?
P1 C14 1.840(4) . ?
P3 C51 1.833(4) . ?
P3 C40 1.827(4) . ?
P3 C45 1.841(4) . ?
P4 C62 1.827(4) . ?
P4 C63 1.838(4) . ?
P4 C69 1.844(5) . ?
P2 C25 1.825(4) . ?
P2 C26 1.826(4) . ?
P2 C32 1.839(4) . ?
N1 C1 1.324(5) . ?
N1 C2 1.399(5) . ?
N4 C38 1.326(5) . ?
N4 C57 1.390(5) . ?
N3 C38 1.318(5) . ?
N3 C39 1.406(5) . ?
N2 C20 1.409(5) . ?
N2 C1 1.311(5) . ?
C20 C25 1.405(6) . ?
C20 C21 1.396(6) . ?
C51 C52 1.392(6) . ?
C51 C56 1.385(6) . ?
C3 C2 1.409(5) . ?
C3 C4 1.389(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.377(6) . ?
C5 C4 1.394(6) . ?
C38 H38 0.9500 . ?
C8 C13 1.376(6) . ?
C8 C9 1.404(6) . ?
C43 H43 0.9500 . ?
C43 C44 1.389(6) . ?
C43 C42 1.388(6) . ?
C39 C40 1.410(6) . ?
C39 C44 1.404(6) . ?
C25 C24 1.407(6) . ?
C40 C41 1.407(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.375(6) . ?
C1 H1 0.9500 . ?
C46 H46 0.9500 . ?
C46 C45 1.384(6) . ?
C46 C47 1.394(6) . ?
C62 C57 1.419(5) . ?
C62 C61 1.400(6) . ?
C57 C58 1.402(6) . ?
C26 C27 1.396(7) . ?
C26 C31 1.391(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.383(6) . ?
C63 C64 1.388(6) . ?
C63 C68 1.388(7) . ?
C45 C50 1.390(6) . ?
C32 C33 1.384(6) . ?
C32 C37 1.390(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.370(7) . ?
C14 C15 1.405(6) . ?
C14 C19 1.392(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.383(7) . ?
C2 C7 1.400(6) . ?
C7 H7 0.9500 . ?
C13 H13 0.9500 . ?
C13 C12 1.394(7) . ?
C44 H44 0.9500 . ?
C58 H58 0.9500 . ?
C58 C59 1.387(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.376(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.387(7) . ?
C64 H64 0.9500 . ?
C64 C65 1.399(7) . ?
C55 H55 0.9500 . ?
C55 C54 1.381(7) . ?
C55 C56 1.375(7) . ?
C4 H4 0.9500 . ?
C59 H59 0.9500 . ?
C59 C60 1.391(7) . ?
C61 H61 0.9500 . ?
C61 C60 1.379(7) . ?
C68 H68 0.9500 . ?
C68 C67 1.390(7) . ?
C69 C74 1.386(6) . ?
C69 C70 1.401(7) . ?
C60 H60 0.9500 . ?
C54 H54 0.9500 . ?
C54 C53 1.387(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.374(8) . ?
C50 H50 0.9500 . ?
C50 C49 1.379(7) . ?
C12 H12 0.9500 . ?
C35 H35 0.9500 . ?
C35 C34 1.381(7) . ?
C35 C36 1.374(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.381(7) . ?
C47 H47 0.9500 . ?
C47 C48 1.379(7) . ?
C52 H52 0.9500 . ?
C52 C53 1.365(7) . ?
C41 H41 0.9500 . ?
C41 C42 1.373(7) . ?
C42 H42 0.9500 . ?
C48 H48 0.9500 . ?
C48 C49 1.380(7) . ?
C19 H19 0.9500 . ?
C19 C18 1.388(8) . ?
C74 H74 0.9500 . ?
C74 C73 1.404(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.373(7) . ?
C56 H56 0.9500 . ?
C34 H34 0.9500 . ?
C70 H70 0.9500 . ?
C70 C71 1.389(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.392(7) . ?
C65 H65 0.9500 . ?
C65 C66 1.345(9) . ?
C36 H36 0.9500 . ?
C36 C37 1.392(7) . ?
C66 H66 0.9500 . ?
C66 C67 1.389(8) . ?
C53 H53 0.9500 . ?
C37 H37 0.9500 . ?
C67 H67 0.9500 . ?
C49 H49 0.9500 . ?
C24 H24 0.9500 . ?
C18 H18 0.9500 . ?
C18 C17 1.399(9) . ?
C16 H16 0.9500 . ?
C16 C17 1.375(8) . ?
C28 H28 0.9500 . ?
C28 C29 1.375(9) . ?
C73 H73 0.9500 . ?
C73 C72 1.374(9) . ?
C17 H17 0.9500 . ?
C71 H71 0.9500 . ?
C71 C72 1.376(9) . ?
C29 H29 0.9500 . ?
C29 C30 1.373(10) . ?
C31 H31 0.9500 . ?
C31 C30 1.374(9) . ?
C72 H72 0.9500 . ?
C30 H30 0.9500 . ?

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
K2 K1 K2 164.93(3) 1_565 . ?
P4 K1 K2 131.35(3) . 1_565 ?
P4 K1 K2 60.53(2) . . ?
P2 K1 K2 110.10(3) . . ?
P2 K1 K2 80.84(3) . 1_565 ?
P2 K1 P4 91.52(3) . . ?
N1 K1 K2 125.98(7) . . ?
N1 K1 K2 40.00(7) . 1_565 ?
N1 K1 P4 165.24(7) . . ?
N1 K1 P2 97.42(7) . . ?
N1 K1 N4 146.78(10) . . ?
N1 K1 N3 103.53(10) . . ?
N1 K1 N2 46.97(9) . . ?
N1 K1 C14 61.59(9) . . ?
N1 K1 C15 66.87(11) . . ?
N4 K1 K2 158.59(7) . 1_565 ?
N4 K1 K2 34.90(6) . . ?
N4 K1 P4 46.87(6) . . ?
N4 K1 P2 77.98(7) . . ?
N4 K1 C14 128.73(10) . . ?
N4 K1 C15 110.85(10) . . ?
N3 K1 K2 35.19(6) . . ?
N3 K1 K2 139.13(7) . 1_565 ?
N3 K1 P4 88.21(7) . . ?
N3 K1 P2 89.52(7) . . ?
N3 K1 N4 44.20(9) . . ?
N3 K1 C14 110.54(10) . . ?
N3 K1 C15 87.41(11) . . ?
N2 K1 K2 143.95(7) . . ?
N2 K1 K2 37.02(7) . 1_565 ?
N2 K1 P4 137.55(7) . . ?
N2 K1 P2 51.62(7) . . ?
N2 K1 N4 125.50(9) . . ?
N2 K1 N3 108.87(9) . . ?
N2 K1 C14 103.56(10) . . ?
N2 K1 C15 113.70(11) . . ?
C14 K1 K2 96.18(7) . . ?
C14 K1 K2 72.42(7) . 1_565 ?
C14 K1 P4 106.14(7) . . ?
C14 K1 P2 153.25(8) . . ?
C15 K1 K2 76.24(8) . . ?
C15 K1 K2 90.41(8) . 1_565 ?
C15 K1 P4 105.39(9) . . ?
C15 K1 P2 162.70(9) . . ?
C15 K1 C14 23.14(11) . . ?
K1 K2 K1 164.93(3) 1_545 . ?
P1 K2 K1 59.42(2) 1_545 1_545 ?
P1 K2 K1 132.86(3) 1_545 . ?
P3 K2 K1 80.32(3) . . ?
P3 K2 K1 110.64(3) . 1_545 ?
P3 K2 P1 90.22(3) . 1_545 ?
N1 K2 K1 157.91(7) 1_545 . ?
N1 K2 K1 35.03(6) 1_545 1_545 ?
N1 K2 P1 46.62(6) 1_545 1_545 ?
N1 K2 P3 77.63(7) 1_545 . ?
N1 K2 C70 112.85(10) 1_545 . ?
N4 K2 K1 39.24(7) . . ?
N4 K2 K1 126.46(8) . 1_545 ?
N4 K2 P1 165.29(7) . 1_545 ?
N4 K2 P3 98.80(7) . . ?
N4 K2 N1 146.81(10) . 1_545 ?
N4 K2 N3 47.23(9) . . ?
N4 K2 N2 103.89(10) . 1_545 ?
N4 K2 C1 122.78(11) . 1_545 ?
N4 K2 C70 65.73(11) . . ?
N3 K2 K1 36.02(6) . . ?
N3 K2 K1 144.55(7) . 1_545 ?
N3 K2 P1 137.86(7) . 1_545 ?
N3 K2 P3 52.41(7) . . ?
N3 K2 N1 125.15(9) . 1_545 ?
N3 K2 N2 108.35(9) . 1_545 ?
N3 K2 C1 107.77(10) . 1_545 ?
N3 K2 C70 112.72(10) . . ?
N2 K2 K1 137.85(7) 1_545 . ?
N2 K2 K1 36.29(6) 1_545 1_545 ?
N2 K2 P1 87.62(7) 1_545 1_545 ?
N2 K2 P3 89.88(7) 1_545 . ?
N2 K2 N1 43.77(9) 1_545 1_545 ?
N2 K2 C1 25.08(10) 1_545 1_545 ?
N2 K2 C70 90.23(11) 1_545 . ?
C1 K2 K1 143.72(8) 1_545 . ?
C1 K2 K1 40.81(8) 1_545 1_545 ?
C1 K2 P1 71.06(8) 1_545 1_545 ?
C1 K2 P3 71.80(8) 1_545 . ?
C1 K2 N1 24.49(10) 1_545 1_545 ?
C1 K2 C70 112.42(12) 1_545 . ?
C70 K2 K1 88.96(8) . . ?
C70 K2 K1 78.06(8) . 1_545 ?
C70 K2 P1 105.71(9) . 1_545 ?
C70 K2 P3 164.06(9) . . ?
C3 P1 K2 94.09(12) . 1_565 ?
C3 P1 C8 102.07(19) . . ?
C3 P1 C14 101.19(18) . . ?
C8 P1 K2 131.88(14) . 1_565 ?
C8 P1 C14 101.13(19) . . ?
C14 P1 K2 119.83(13) . 1_565 ?
C51 P3 K2 100.18(13) . . ?
C51 P3 C45 101.46(18) . . ?
C40 P3 K2 105.45(13) . . ?
C40 P3 C51 103.58(19) . . ?
C40 P3 C45 100.96(19) . . ?
C45 P3 K2 140.56(14) . . ?
C62 P4 K1 93.30(13) . . ?
C62 P4 C63 101.41(18) . . ?
C62 P4 C69 101.63(19) . . ?
C63 P4 K1 134.25(15) . . ?
C63 P4 C69 101.26(19) . . ?
C69 P4 K1 117.92(13) . . ?
C25 P2 K1 106.22(13) . . ?
C25 P2 C26 102.55(19) . . ?
C25 P2 C32 101.88(19) . . ?
C26 P2 K1 96.31(14) . . ?
C26 P2 C32 101.4(2) . . ?
C32 P2 K1 142.45(14) . . ?
K1 N1 K2 104.98(10) . 1_565 ?
C1 N1 K1 92.0(2) . . ?
C1 N1 K2 72.1(2) . 1_565 ?
C1 N1 C2 117.9(3) . . ?
C2 N1 K1 133.6(3) . . ?
C2 N1 K2 117.1(2) . 1_565 ?
K2 N4 K1 105.86(11) . . ?
C38 N4 K1 71.8(2) . . ?
C38 N4 K2 90.3(2) . . ?
C38 N4 C57 117.6(3) . . ?
C57 N4 K1 116.7(2) . . ?
C57 N4 K2 134.2(3) . . ?
K2 N3 K1 108.79(10) . . ?
C38 N3 K1 78.9(2) . . ?
C38 N3 K2 87.6(2) . . ?
C38 N3 C39 116.2(3) . . ?
C39 N3 K1 102.8(2) . . ?
C39 N3 K2 143.6(2) . . ?
K1 N2 K2 106.69(10) . 1_565 ?
C20 N2 K1 144.8(3) . . ?
C20 N2 K2 103.5(2) . 1_565 ?
C1 N2 K1 87.3(2) . . ?
C1 N2 K2 79.2(2) . 1_565 ?
C1 N2 C20 115.9(3) . . ?
C25 C20 N2 118.5(4) . . ?
C21 C20 N2 122.9(3) . . ?
C21 C20 C25 118.6(4) . . ?
C52 C51 P3 116.4(3) . . ?
C56 C51 P3 125.9(3) . . ?
C56 C51 C52 117.6(4) . . ?
C2 C3 P1 115.0(3) . . ?
C4 C3 P1 124.9(3) . . ?
C4 C3 C2 119.8(4) . . ?
C6 C5 H5 120.4 . . ?
C6 C5 C4 119.2(4) . . ?
C4 C5 H5 120.4 . . ?
N4 C38 H38 119.0 . . ?
N3 C38 N4 122.0(4) . . ?
N3 C38 H38 119.0 . . ?
C13 C8 P1 117.0(3) . . ?
C13 C8 C9 118.2(4) . . ?
C9 C8 P1 124.8(3) . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C42 C43 C44 119.9(4) . . ?
N3 C39 C40 119.1(4) . . ?
C44 C39 N3 122.5(3) . . ?
C44 C39 C40 118.4(4) . . ?
C20 C25 P2 117.7(3) . . ?
C20 C25 C24 119.2(4) . . ?
C24 C25 P2 123.1(3) . . ?
C39 C40 P3 117.8(3) . . ?
C41 C40 P3 123.2(3) . . ?
C41 C40 C39 118.9(4) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 C5 120.9(4) . . ?
C7 C6 H6 119.6 . . ?
K2 C1 H1 111.9 1_565 . ?
N1 C1 K2 83.4(2) . 1_565 ?
N1 C1 H1 119.0 . . ?
N2 C1 K2 75.7(2) . 1_565 ?
N2 C1 N1 122.1(4) . . ?
N2 C1 H1 119.0 . . ?
C45 C46 H46 119.6 . . ?
C45 C46 C47 120.7(4) . . ?
C47 C46 H46 119.6 . . ?
C57 C62 P4 115.3(3) . . ?
C61 C62 P4 124.6(3) . . ?
C61 C62 C57 119.8(4) . . ?
N4 C57 C62 116.4(3) . . ?
N4 C57 C58 125.5(4) . . ?
C58 C57 C62 118.1(4) . . ?
C27 C26 P2 125.7(3) . . ?
C31 C26 P2 116.5(4) . . ?
C31 C26 C27 117.8(4) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 C20 121.1(4) . . ?
C22 C21 H21 119.4 . . ?
C64 C63 P4 117.2(3) . . ?
C68 C63 P4 125.0(3) . . ?
C68 C63 C64 117.8(4) . . ?
C46 C45 P3 124.5(3) . . ?
C46 C45 C50 118.3(4) . . ?
C50 C45 P3 117.2(3) . . ?
C33 C32 P2 124.8(3) . . ?
C33 C32 C37 118.3(4) . . ?
C37 C32 P2 116.7(3) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.9(4) . . ?
C23 C22 H22 119.6 . . ?
P1 C14 K1 102.94(15) . . ?
C15 C14 K1 74.7(3) . . ?
C15 C14 P1 123.4(3) . . ?
C19 C14 K1 92.2(3) . . ?
C19 C14 P1 118.6(3) . . ?
C19 C14 C15 117.9(4) . . ?
C32 C33 H33 119.4 . . ?
C34 C33 C32 121.3(4) . . ?
C34 C33 H33 119.4 . . ?
N1 C2 C3 116.5(3) . . ?
N1 C2 C7 125.3(4) . . ?
C7 C2 C3 118.2(4) . . ?
C6 C7 C2 121.0(4) . . ?
C6 C7 H7 119.5 . . ?
C2 C7 H7 119.5 . . ?
C8 C13 H13 119.3 . . ?
C8 C13 C12 121.3(5) . . ?
C12 C13 H13 119.3 . . ?
C43 C44 C39 121.3(4) . . ?
C43 C44 H44 119.3 . . ?
C39 C44 H44 119.3 . . ?
C57 C58 H58 119.5 . . ?
C59 C58 C57 120.9(4) . . ?
C59 C58 H58 119.5 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.3(4) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 119.6 . . ?
C9 C10 C11 120.8(5) . . ?
C11 C10 H10 119.6 . . ?
C63 C64 H64 119.5 . . ?
C63 C64 C65 121.1(5) . . ?
C65 C64 H64 119.5 . . ?
C54 C55 H55 119.5 . . ?
C56 C55 H55 119.5 . . ?
C56 C55 C54 120.9(5) . . ?
C3 C4 C5 120.8(4) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C58 C59 H59 119.7 . . ?
C58 C59 C60 120.7(4) . . ?
C60 C59 H59 119.7 . . ?
C62 C61 H61 119.5 . . ?
C60 C61 C62 121.0(4) . . ?
C60 C61 H61 119.5 . . ?
C63 C68 H68 119.5 . . ?
C63 C68 C67 120.9(5) . . ?
C67 C68 H68 119.5 . . ?
C74 C69 P4 118.8(4) . . ?
C74 C69 C70 118.0(4) . . ?
C70 C69 P4 123.1(3) . . ?
C59 C60 H60 120.3 . . ?
C61 C60 C59 119.4(4) . . ?
C61 C60 H60 120.3 . . ?
C55 C54 H54 120.5 . . ?
C55 C54 C53 119.0(5) . . ?
C53 C54 H54 120.5 . . ?
C10 C11 H11 120.3 . . ?
C12 C11 C10 119.4(4) . . ?
C12 C11 H11 120.3 . . ?
C45 C50 H50 119.4 . . ?
C49 C50 C45 121.2(4) . . ?
C49 C50 H50 119.4 . . ?
C13 C12 H12 120.0 . . ?
C11 C12 C13 119.9(4) . . ?
C11 C12 H12 120.0 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C36 C35 C34 120.0(4) . . ?
K1 C15 H15 98.4 . . ?
C14 C15 K1 82.1(3) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 K1 89.6(3) . . ?
C16 C15 C14 120.9(5) . . ?
C16 C15 H15 119.5 . . ?
C46 C47 H47 120.0 . . ?
C48 C47 C46 120.0(4) . . ?
C48 C47 H47 120.0 . . ?
C51 C52 H52 118.9 . . ?
C53 C52 C51 122.2(4) . . ?
C53 C52 H52 118.9 . . ?
C40 C41 H41 119.1 . . ?
C42 C41 C40 121.7(4) . . ?
C42 C41 H41 119.1 . . ?
C43 C42 H42 120.2 . . ?
C41 C42 C43 119.6(4) . . ?
C41 C42 H42 120.2 . . ?
C47 C48 H48 120.1 . . ?
C47 C48 C49 119.7(4) . . ?
C49 C48 H48 120.1 . . ?
C14 C19 H19 119.3 . . ?
C18 C19 C14 121.3(5) . . ?
C18 C19 H19 119.3 . . ?
C69 C74 H74 119.5 . . ?
C69 C74 C73 121.0(5) . . ?
C73 C74 H74 119.5 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.3(5) . . ?
C28 C27 H27 119.9 . . ?
C51 C56 H56 119.7 . . ?
C55 C56 C51 120.7(4) . . ?
C55 C56 H56 119.7 . . ?
C33 C34 H34 120.1 . . ?
C35 C34 C33 119.8(4) . . ?
C35 C34 H34 120.1 . . ?
K2 C70 H70 97.7 . . ?
C69 C70 K2 85.3(3) . . ?
C69 C70 H70 119.7 . . ?
C71 C70 K2 87.1(3) . . ?
C71 C70 C69 120.6(5) . . ?
C71 C70 H70 119.7 . . ?
C22 C23 H23 120.4 . . ?
C22 C23 C24 119.3(4) . . ?
C24 C23 H23 120.4 . . ?
C64 C65 H65 119.9 . . ?
C66 C65 C64 120.1(5) . . ?
C66 C65 H65 119.9 . . ?
C35 C36 H36 120.0 . . ?
C35 C36 C37 120.1(5) . . ?
C37 C36 H36 120.0 . . ?
C65 C66 H66 119.8 . . ?
C65 C66 C67 120.4(5) . . ?
C67 C66 H66 119.8 . . ?
C54 C53 H53 120.2 . . ?
C52 C53 C54 119.6(5) . . ?
C52 C53 H53 120.2 . . ?
C32 C37 C36 120.6(5) . . ?
C32 C37 H37 119.7 . . ?
C36 C37 H37 119.7 . . ?
C68 C67 H67 120.2 . . ?
C66 C67 C68 119.7(5) . . ?
C66 C67 H67 120.2 . . ?
C50 C49 C48 120.1(5) . . ?
C50 C49 H49 120.0 . . ?
C48 C49 H49 120.0 . . ?
C25 C24 H24 119.5 . . ?
C23 C24 C25 120.9(4) . . ?
C23 C24 H24 119.5 . . ?
C19 C18 H18 120.2 . . ?
C19 C18 C17 119.5(5) . . ?
C17 C18 H18 120.2 . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.5(5) . . ?
C17 C16 H16 119.7 . . ?
C27 C28 H28 119.6 . . ?
C27 C28 C29 120.7(6) . . ?
C29 C28 H28 119.6 . . ?
C74 C73 H73 120.0 . . ?
C72 C73 C74 120.0(5) . . ?
C72 C73 H73 120.0 . . ?
C18 C17 H17 120.1 . . ?
C16 C17 C18 119.8(5) . . ?
C16 C17 H17 120.1 . . ?
C70 C71 H71 119.7 . . ?
C72 C71 C70 120.7(6) . . ?
C72 C71 H71 119.7 . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.1(5) . . ?
C30 C29 H29 119.9 . . ?
C26 C31 H31 119.1 . . ?
C30 C31 C26 121.7(6) . . ?
C30 C31 H31 119.1 . . ?
C73 C72 C71 119.7(5) . . ?
C73 C72 H72 120.1 . . ?
C71 C72 H72 120.1 . . ?
C29 C30 C31 119.4(6) . . ?
C29 C30 H30 120.3 . . ?
C31 C30 H30 120.3 . . ?

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
K1 P4 C62 C57 -40.2(3) . . . . ?
K1 P4 C62 C61 133.0(3) . . . . ?
K1 P4 C63 C64 1.5(4) . . . . ?
K1 P4 C63 C68 -178.4(3) . . . . ?
K1 P4 C69 C74 -75.6(4) . . . . ?
K1 P4 C69 C70 103.4(4) . . . . ?
K1 P2 C25 C20 5.0(3) . . . . ?
K1 P2 C25 C24 -176.7(3) . . . . ?
K1 P2 C26 C27 -118.0(4) . . . . ?
K1 P2 C26 C31 63.8(4) . . . . ?
K1 P2 C32 C33 -119.6(4) . . . . ?
K1 P2 C32 C37 55.9(5) . . . . ?
K1 N1 C1 K2 -105.11(10) . . . 1_565 ?
K1 N1 C1 N2 -36.5(4) . . . . ?
K1 N1 C2 C3 84.4(4) . . . . ?
K1 N1 C2 C7 -95.4(5) . . . . ?
K1 N4 C38 N3 -68.6(3) . . . . ?
K1 N4 C57 C62 69.1(4) . . . . ?
K1 N4 C57 C58 -110.7(4) . . . . ?
K1 N3 C38 N4 72.7(4) . . . . ?
K1 N3 C39 C40 -132.3(3) . . . . ?
K1 N3 C39 C44 45.8(4) . . . . ?
K1 N2 C20 C25 -14.2(6) . . . . ?
K1 N2 C20 C21 167.8(3) . . . . ?
K1 N2 C1 K2 107.56(9) . . . 1_565 ?
K1 N2 C1 N1 35.0(4) . . . . ?
K1 C14 C15 C16 84.7(5) . . . . ?
K1 C14 C19 C18 -74.0(5) . . . . ?
K1 C15 C16 C17 81.3(6) . . . . ?
K2 P1 C3 C2 40.3(3) 1_565 . . . ?
K2 P1 C3 C4 -134.2(3) 1_565 . . . ?
K2 P1 C8 C13 1.2(4) 1_565 . . . ?
K2 P1 C8 C9 -178.2(3) 1_565 . . . ?
K2 P1 C14 K1 -24.91(17) 1_565 . . . ?
K2 P1 C14 C15 -105.0(4) 1_565 . . . ?
K2 P1 C14 C19 74.9(4) 1_565 . . . ?
K2 P3 C51 C52 -59.8(3) . . . . ?
K2 P3 C51 C56 123.2(4) . . . . ?
K2 P3 C40 C39 -4.2(3) . . . . ?
K2 P3 C40 C41 174.0(3) . . . . ?
K2 P3 C45 C46 128.5(3) . . . . ?
K2 P3 C45 C50 -49.3(5) . . . . ?
K2 N1 C1 N2 68.6(4) 1_565 . . . ?
K2 N1 C2 C3 -68.5(4) 1_565 . . . ?
K2 N1 C2 C7 111.7(4) 1_565 . . . ?
K2 N4 C38 N3 38.0(4) . . . . ?
K2 N4 C57 C62 -87.2(4) . . . . ?
K2 N4 C57 C58 93.0(5) . . . . ?
K2 N3 C38 N4 -37.0(4) . . . . ?
K2 N3 C39 C40 17.8(6) . . . . ?
K2 N3 C39 C44 -164.1(3) . . . . ?
K2 N2 C20 C25 134.5(3) 1_565 . . . ?
K2 N2 C20 C21 -43.5(4) 1_565 . . . ?
K2 N2 C1 N1 -72.6(4) 1_565 . . . ?
K2 C70 C71 C72 -82.8(6) . . . . ?
P1 C3 C2 N1 2.9(5) . . . . ?
P1 C3 C2 C7 -177.2(3) . . . . ?
P1 C3 C4 C5 173.9(3) . . . . ?
P1 C8 C13 C12 179.2(4) . . . . ?
P1 C8 C9 C10 178.9(3) . . . . ?
P1 C14 C15 K1 95.6(3) . . . . ?
P1 C14 C15 C16 -179.6(4) . . . . ?
P1 C14 C19 C18 179.9(4) . . . . ?
P3 C51 C52 C53 -176.7(4) . . . . ?
P3 C51 C56 C55 176.8(4) . . . . ?
P3 C40 C41 C42 -177.8(4) . . . . ?
P3 C45 C50 C49 177.9(4) . . . . ?
P4 C62 C57 N4 -3.1(5) . . . . ?
P4 C62 C57 C58 176.8(3) . . . . ?
P4 C62 C61 C60 -172.7(4) . . . . ?
P4 C63 C64 C65 -178.3(4) . . . . ?
P4 C63 C68 C67 179.7(4) . . . . ?
P4 C69 C74 C73 179.7(4) . . . . ?
P4 C69 C70 K2 -95.9(3) . . . . ?
P4 C69 C70 C71 -179.8(4) . . . . ?
P2 C25 C24 C23 -179.4(4) . . . . ?
P2 C26 C27 C28 -179.2(4) . . . . ?
P2 C26 C31 C30 178.4(6) . . . . ?
P2 C32 C33 C34 175.4(3) . . . . ?
P2 C32 C37 C36 -176.2(4) . . . . ?
N1 C2 C7 C6 -176.7(4) . . . . ?
N4 C57 C58 C59 175.9(4) . . . . ?
N3 C39 C40 P3 -3.8(5) . . . . ?
N3 C39 C40 C41 177.9(4) . . . . ?
N3 C39 C44 C43 -177.6(4) . . . . ?
N2 C20 C25 P2 1.5(5) . . . . ?
N2 C20 C25 C24 -176.8(4) . . . . ?
N2 C20 C21 C22 177.5(4) . . . . ?
C20 N2 C1 K2 -99.9(3) . . . 1_565 ?
C20 N2 C1 N1 -172.5(4) . . . . ?
C20 C25 C24 C23 -1.2(7) . . . . ?
C20 C21 C22 C23 -0.3(7) . . . . ?
C51 P3 C40 C39 100.6(3) . . . . ?
C51 P3 C40 C41 -81.2(4) . . . . ?
C51 P3 C45 C46 6.5(4) . . . . ?
C51 P3 C45 C50 -171.3(4) . . . . ?
C51 C52 C53 C54 -0.5(8) . . . . ?
C3 P1 C8 C13 -105.6(4) . . . . ?
C3 P1 C8 C9 74.9(4) . . . . ?
C3 P1 C14 K1 76.47(17) . . . . ?
C3 P1 C14 C15 -3.6(4) . . . . ?
C3 P1 C14 C19 176.3(3) . . . . ?
C3 C2 C7 C6 3.4(6) . . . . ?
C5 C6 C7 C2 -1.7(7) . . . . ?
C38 N4 C57 C62 151.7(4) . . . . ?
C38 N4 C57 C58 -28.2(6) . . . . ?
C38 N3 C39 C40 143.9(4) . . . . ?
C38 N3 C39 C44 -38.0(5) . . . . ?
C8 P1 C3 C2 174.7(3) . . . . ?
C8 P1 C3 C4 0.2(4) . . . . ?
C8 P1 C14 K1 -178.69(15) . . . . ?
C8 P1 C14 C15 101.2(4) . . . . ?
C8 P1 C14 C19 -78.9(4) . . . . ?
C8 C13 C12 C11 1.6(7) . . . . ?
C8 C9 C10 C11 2.3(7) . . . . ?
C39 N3 C38 N4 171.7(4) . . . . ?
C39 C40 C41 C42 0.4(7) . . . . ?
C25 P2 C26 C27 -9.8(4) . . . . ?
C25 P2 C26 C31 172.0(4) . . . . ?
C25 P2 C32 C33 102.5(4) . . . . ?
C25 P2 C32 C37 -82.0(4) . . . . ?
C25 C20 C21 C22 -0.5(6) . . . . ?
C40 P3 C51 C52 -168.6(3) . . . . ?
C40 P3 C51 C56 14.4(4) . . . . ?
C40 P3 C45 C46 -100.0(4) . . . . ?
C40 P3 C45 C50 82.2(4) . . . . ?
C40 C39 C44 C43 0.5(6) . . . . ?
C40 C41 C42 C43 -0.6(7) . . . . ?
C6 C5 C4 C3 2.2(6) . . . . ?
C1 N1 C2 C3 -151.6(4) . . . . ?
C1 N1 C2 C7 28.6(6) . . . . ?
C1 N2 C20 C25 -141.0(4) . . . . ?
C1 N2 C20 C21 41.0(5) . . . . ?
C46 C45 C50 C49 0.0(7) . . . . ?
C46 C47 C48 C49 -0.8(7) . . . . ?
C62 P4 C63 C64 107.6(3) . . . . ?
C62 P4 C63 C68 -72.3(4) . . . . ?
C62 P4 C69 C74 -175.7(3) . . . . ?
C62 P4 C69 C70 3.3(4) . . . . ?
C62 C57 C58 C59 -3.9(6) . . . . ?
C62 C61 C60 C59 -3.0(8) . . . . ?
C57 N4 C38 N3 -179.9(4) . . . . ?
C57 C62 C61 C60 0.1(7) . . . . ?
C57 C58 C59 C60 1.2(8) . . . . ?
C26 P2 C25 C20 -95.5(3) . . . . ?
C26 P2 C25 C24 82.8(4) . . . . ?
C26 P2 C32 C33 -3.1(4) . . . . ?
C26 P2 C32 C37 172.4(4) . . . . ?
C26 C27 C28 C29 1.2(8) . . . . ?
C26 C31 C30 C29 0.6(11) . . . . ?
C21 C20 C25 P2 179.6(3) . . . . ?
C21 C20 C25 C24 1.3(6) . . . . ?
C21 C22 C23 C24 0.4(7) . . . . ?
C63 P4 C62 C57 -176.6(3) . . . . ?
C63 P4 C62 C61 -3.5(4) . . . . ?
C63 P4 C69 C74 80.0(4) . . . . ?
C63 P4 C69 C70 -101.0(4) . . . . ?
C63 C64 C65 C66 -2.2(7) . . . . ?
C63 C68 C67 C66 -0.6(8) . . . . ?
C45 P3 C51 C52 87.0(4) . . . . ?
C45 P3 C51 C56 -90.0(4) . . . . ?
C45 P3 C40 C39 -154.6(3) . . . . ?
C45 P3 C40 C41 23.6(4) . . . . ?
C45 C46 C47 C48 0.2(7) . . . . ?
C45 C50 C49 C48 -0.6(8) . . . . ?
C32 P2 C25 C20 159.8(3) . . . . ?
C32 P2 C25 C24 -21.9(4) . . . . ?
C32 P2 C26 C27 95.3(4) . . . . ?
C32 P2 C26 C31 -83.0(4) . . . . ?
C32 C33 C34 C35 -0.1(7) . . . . ?
C22 C23 C24 C25 0.4(7) . . . . ?
C14 P1 C3 C2 -81.2(3) . . . . ?
C14 P1 C3 C4 104.3(3) . . . . ?
C14 P1 C8 C13 150.2(3) . . . . ?
C14 P1 C8 C9 -29.2(4) . . . . ?
C14 C15 C16 C17 0.7(8) . . . . ?
C14 C19 C18 C17 -1.3(8) . . . . ?
C33 C32 C37 C36 -0.4(7) . . . . ?
C2 N1 C1 K2 111.8(3) . . . 1_565 ?
C2 N1 C1 N2 -179.6(4) . . . . ?
C2 C3 C4 C5 -0.3(6) . . . . ?
C13 C8 C9 C10 -0.6(6) . . . . ?
C44 C43 C42 C41 0.8(7) . . . . ?
C44 C39 C40 P3 178.0(3) . . . . ?
C44 C39 C40 C41 -0.3(6) . . . . ?
C58 C59 C60 C61 2.4(8) . . . . ?
C9 C8 C13 C12 -1.4(7) . . . . ?
C9 C10 C11 C12 -2.1(7) . . . . ?
C10 C11 C12 C13 0.2(7) . . . . ?
C64 C63 C68 C67 -0.2(7) . . . . ?
C64 C65 C66 C67 1.3(8) . . . . ?
C55 C54 C53 C52 0.1(8) . . . . ?
C4 C3 C2 N1 177.8(3) . . . . ?
C4 C3 C2 C7 -2.4(6) . . . . ?
C4 C5 C6 C7 -1.2(7) . . . . ?
C61 C62 C57 N4 -176.6(4) . . . . ?
C61 C62 C57 C58 3.3(6) . . . . ?
C68 C63 C64 C65 1.6(7) . . . . ?
C69 P4 C62 C57 79.2(3) . . . . ?
C69 P4 C62 C61 -107.6(4) . . . . ?
C69 P4 C63 C64 -147.9(3) . . . . ?
C69 P4 C63 C68 32.2(4) . . . . ?
C69 C74 C73 C72 0.2(8) . . . . ?
C69 C70 C71 C72 0.0(9) . . . . ?
C54 C55 C56 C51 -0.3(8) . . . . ?
C35 C36 C37 C32 1.1(8) . . . . ?
C15 C14 C19 C18 -0.2(7) . . . . ?
C15 C16 C17 C18 -2.2(9) . . . . ?
C47 C46 C45 P3 -177.5(3) . . . . ?
C47 C46 C45 C50 0.3(7) . . . . ?
C47 C48 C49 C50 1.0(8) . . . . ?
C52 C51 C56 C55 -0.1(7) . . . . ?
C42 C43 C44 C39 -0.8(7) . . . . ?
C19 C14 C15 K1 -84.3(4) . . . . ?
C19 C14 C15 C16 0.5(7) . . . . ?
C19 C18 C17 C16 2.5(9) . . . . ?
C74 C69 C70 K2 83.0(4) . . . . ?
C74 C69 C70 C71 -0.8(7) . . . . ?
C74 C73 C72 C71 -1.1(10) . . . . ?
C27 C26 C31 C30 0.1(9) . . . . ?
C27 C28 C29 C30 -0.6(10) . . . . ?
C56 C51 C52 C53 0.6(7) . . . . ?
C56 C55 C54 C53 0.3(8) . . . . ?
C34 C35 C36 C37 -1.3(8) . . . . ?
C70 C69 C74 C73 0.7(7) . . . . ?
C70 C71 C72 C73 1.0(10) . . . . ?
C65 C66 C67 C68 0.1(8) . . . . ?
C36 C35 C34 C33 0.8(7) . . . . ?
C37 C32 C33 C34 -0.1(7) . . . . ?
C28 C29 C30 C31 -0.3(11) . . . . ?
C31 C26 C27 C28 -1.0(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.55(5)
2 0.45(5)

####################################################################### 
# 
# 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_md114wdh
_database_code_depnum_ccdc_archive 'CCDC 2041034'
loop_
_audit_author_name
_audit_author_address
' Michael T. Gamer'
;Karlsruhe Institute of Technology (KIT)
Germany
;
_audit_update_record             
;
2020-10-28 deposited with the CCDC.	2021-08-25 downloaded from the CCDC.
;
_audit_creation_date             2019-04-25
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
roesky@kit.edu
christoph.schoo@kit.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C74 H58 Ag2 N4 P4 [2thf]'
_chemical_formula_sum            'C74 H58 Ag2 N4 P4 [2thf]'
_chemical_formula_weight         1342.86
_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 0.0033 0.0016 '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 -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.1675(5)
_cell_length_b                   17.0221(6)
_cell_length_c                   18.4683(6)
_cell_angle_alpha                65.032(3)
_cell_angle_beta                 88.399(3)
_cell_angle_gamma                74.850(3)
_cell_volume                     3880.0(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    48654
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.65
_cell_measurement_theta_min      1.50
_shelx_estimated_absorpt_T_max   0.915
_shelx_estimated_absorpt_T_min   0.752
_exptl_absorpt_coefficient_mu    0.625
_exptl_absorpt_correction_T_max  0.8688
_exptl_absorpt_correction_T_min  0.6660
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'STOE XRED, XSHAPE & LANA'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.483
_exptl_crystal_size_mid          0.368
_exptl_crystal_size_min          0.145
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            39797
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.524
_diffrn_reflns_theta_min         1.729
_diffrn_ambient_temperature      150
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           0.000
_diffrn_source_power             0.000
_diffrn_source_voltage           0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17115
_reflns_number_total             21186
_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       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection       
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_data_reduction        
;
X-Area Integrate 1.71.0.0 (STOE, 2016)
X-Area X-Red32 1.63.2.0 (STOE, 2017) 
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.77, Darmstadt 2016
;
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.375
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     757
_refine_ls_number_reflns         21186
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0302
_refine_ls_restrained_S_all      1.099
_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)+(0.0520P)²+0.9741P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0883
_refine_ls_wR_factor_ref         0.0922
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C22(H22), C23(H23),
  C24(H24), C25(H25), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31),
 C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C41(H41), C42(H42),
  C43(H43), C44(H44), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50),
 C52(H52), C53(H53), C54(H54), C55(H55), C56(H56), C59(H59), C60(H60), C61(H61),
  C62(H62), C64(H64), C65(H65), C66(H66), C67(H67), C68(H68), C70(H70),
 C71(H71), C72(H72), C73(H73), C74(H74)
;
_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
Ag1 Ag 0.64885(2) 0.47782(2) 0.80782(2) 0.02502(4) Uani 1 1 d . . . . .
Ag2 Ag 0.47536(2) 0.62396(2) 0.65009(2) 0.02460(4) Uani 1 1 d . . . . .
P1 P 0.60979(4) 0.33404(3) 0.89124(3) 0.02758(10) Uani 1 1 d . . . . .
P2 P 0.49699(3) 0.77436(3) 0.58445(3) 0.02269(9) Uani 1 1 d . . . . .
P3 P 0.80935(3) 0.50471(3) 0.80431(3) 0.02232(9) Uani 1 1 d . . . . .
P4 P 0.32782(3) 0.57548(3) 0.64251(3) 0.02424(9) Uani 1 1 d . . . . .
N1 N 0.50011(11) 0.52548(10) 0.85118(9) 0.0239(3) Uani 1 1 d . . . . .
N2 N 0.48563(11) 0.67071(10) 0.75769(9) 0.0244(3) Uani 1 1 d . . . . .
N3 N 0.69420(10) 0.48959(10) 0.67949(9) 0.0220(3) Uani 1 1 d . . . . .
N4 N 0.54105(11) 0.48479(10) 0.64825(9) 0.0226(3) Uani 1 1 d . . . . .
C1 C 0.45993(13) 0.61285(13) 0.82344(11) 0.0257(4) Uani 1 1 d . . . . .
H1 H 0.410930 0.634811 0.851678 0.031 Uiso 1 1 calc R . . . .
C2 C 0.46656(13) 0.46504(13) 0.91769(11) 0.0244(3) Uani 1 1 d . . . . .
C3 C 0.39337(15) 0.49010(14) 0.96333(12) 0.0307(4) Uani 1 1 d . . . . .
H3 H 0.364180 0.552290 0.949002 0.037 Uiso 1 1 calc R . . . .
C4 C 0.36307(15) 0.42695(15) 1.02804(12) 0.0339(4) Uani 1 1 d . . . . .
H4 H 0.313666 0.446394 1.057392 0.041 Uiso 1 1 calc R . . . .
C5 C 0.40325(17) 0.33592(16) 1.05095(13) 0.0376(5) Uani 1 1 d . . . . .
H5 H 0.380969 0.292645 1.094848 0.045 Uiso 1 1 calc R . . . .
C6 C 0.47641(17) 0.30922(14) 1.00872(13) 0.0355(4) Uani 1 1 d . . . . .
H6 H 0.505450 0.246658 1.024795 0.043 Uiso 1 1 calc R . . . .
C7 C 0.50930(14) 0.37170(13) 0.94266(11) 0.0272(4) Uani 1 1 d . . . . .
C8 C 0.69477(16) 0.24190(15) 0.97443(13) 0.0353(4) Uani 1 1 d . . . . .
C9 C 0.6979(2) 0.15119(16) 1.00123(15) 0.0474(6) Uani 1 1 d . . . . .
H9 H 0.654257 0.134605 0.975784 0.057 Uiso 1 1 calc R . . . .
C10 C 0.7644(2) 0.0853(2) 1.06477(17) 0.0634(8) Uani 1 1 d . . . . .
H10 H 0.766899 0.023578 1.082400 0.076 Uiso 1 1 calc R . . . .
C11 C 0.8266(2) 0.1093(3) 1.10214(18) 0.0731(10) Uani 1 1 d . . . . .
H11 H 0.871727 0.064044 1.145958 0.088 Uiso 1 1 calc R . . . .
C12 C 0.8244(2) 0.1983(3) 1.07690(18) 0.0693(9) Uani 1 1 d . . . . .
H12 H 0.867705 0.214053 1.103400 0.083 Uiso 1 1 calc R . . . .
C13 C 0.75888(19) 0.2652(2) 1.01270(15) 0.0502(6) Uani 1 1 d . . . . .
H13 H 0.757829 0.326574 0.994981 0.060 Uiso 1 1 calc R . . . .
C14 C 0.56382(17) 0.27487(13) 0.84395(13) 0.0345(4) Uani 1 1 d . . . . .
C15 C 0.46912(19) 0.26770(17) 0.84615(16) 0.0457(5) Uani 1 1 d . . . . .
H15 H 0.423761 0.294351 0.873727 0.055 Uiso 1 1 calc R . . . .
C16 C 0.4393(2) 0.2212(2) 0.80788(19) 0.0591(7) Uani 1 1 d . . . . .
H16 H 0.373765 0.216660 0.809664 0.071 Uiso 1 1 calc R . . . .
C17 C 0.5040(3) 0.1824(2) 0.76789(19) 0.0621(8) Uani 1 1 d . . . . .
H17 H 0.483732 0.150632 0.742259 0.074 Uiso 1 1 calc R . . . .
C18 C 0.5987(3) 0.1899(2) 0.76532(19) 0.0613(8) Uani 1 1 d . . . . .
H18 H 0.643793 0.162883 0.737845 0.074 Uiso 1 1 calc R . . . .
C19 C 0.6290(2) 0.23615(18) 0.80218(16) 0.0487(6) Uani 1 1 d . . . . .
H19 H 0.694147 0.241621 0.799096 0.058 Uiso 1 1 calc R . . . .
C20 C 0.44644(13) 0.76271(12) 0.73446(12) 0.0257(4) Uani 1 1 d . . . . .
C21 C 0.44700(14) 0.82266(12) 0.65296(12) 0.0259(4) Uani 1 1 d . . . . .
C22 C 0.40832(17) 0.91534(13) 0.62740(14) 0.0364(5) Uani 1 1 d . . . . .
H22 H 0.408118 0.954842 0.572542 0.044 Uiso 1 1 calc R . . . .
C23 C 0.3702(2) 0.95091(15) 0.68051(16) 0.0469(6) Uani 1 1 d . . . . .
H23 H 0.343797 1.014134 0.662372 0.056 Uiso 1 1 calc R . . . .
C24 C 0.3711(2) 0.89333(16) 0.75976(16) 0.0479(6) Uani 1 1 d . . . . .
H24 H 0.345178 0.917502 0.796354 0.058 Uiso 1 1 calc R . . . .
C25 C 0.40882(17) 0.80080(14) 0.78767(13) 0.0355(4) Uani 1 1 d . . . . .
H25 H 0.409409 0.762700 0.842985 0.043 Uiso 1 1 calc R . . . .
C26 C 0.62095(13) 0.78682(12) 0.57369(10) 0.0229(3) Uani 1 1 d . . . . .
C27 C 0.69622(14) 0.71343(13) 0.57757(12) 0.0277(4) Uani 1 1 d . . . . .
H27 H 0.681933 0.658776 0.586315 0.033 Uiso 1 1 calc R . . . .
C28 C 0.79191(15) 0.71946(14) 0.56878(13) 0.0342(4) Uani 1 1 d . . . . .
H28 H 0.842972 0.668947 0.571802 0.041 Uiso 1 1 calc R . . . .
C29 C 0.81304(16) 0.79903(15) 0.55562(14) 0.0379(5) Uani 1 1 d . . . . .
H29 H 0.878544 0.803300 0.549221 0.045 Uiso 1 1 calc R . . . .
C30 C 0.73888(16) 0.87228(14) 0.55176(14) 0.0372(5) Uani 1 1 d . . . . .
H30 H 0.753489 0.926939 0.542533 0.045 Uiso 1 1 calc R . . . .
C31 C 0.64346(15) 0.86632(13) 0.56129(13) 0.0308(4) Uani 1 1 d . . . . .
H31 H 0.592963 0.916643 0.559381 0.037 Uiso 1 1 calc R . . . .
C32 C 0.43070(15) 0.85731(12) 0.48759(12) 0.0288(4) Uani 1 1 d . . . . .
C33 C 0.47656(17) 0.89815(14) 0.42044(12) 0.0348(4) Uani 1 1 d . . . . .
H33 H 0.545893 0.887317 0.424635 0.042 Uiso 1 1 calc R . . . .
C34 C 0.4223(2) 0.95514(16) 0.34652(14) 0.0465(6) Uani 1 1 d . . . . .
H34 H 0.454672 0.983537 0.300955 0.056 Uiso 1 1 calc R . . . .
C35 C 0.3228(2) 0.97011(16) 0.33961(16) 0.0523(7) Uani 1 1 d . . . . .
H35 H 0.286142 1.008454 0.289086 0.063 Uiso 1 1 calc R . . . .
C36 C 0.2753(2) 0.92962(18) 0.40593(19) 0.0553(7) Uani 1 1 d . . . . .
H36 H 0.205959 0.940516 0.401067 0.066 Uiso 1 1 calc R . . . .
C37 C 0.32860(17) 0.87346(17) 0.47907(16) 0.0452(5) Uani 1 1 d . . . . .
H37 H 0.295671 0.845334 0.524320 0.054 Uiso 1 1 calc R . . . .
C38 C 0.63663(13) 0.46326(12) 0.64482(11) 0.0225(3) Uani 1 1 d . . . . .
H38 H 0.664648 0.428198 0.616963 0.027 Uiso 1 1 calc R . . . .
C39 C 0.79287(12) 0.47803(11) 0.66637(10) 0.0212(3) Uani 1 1 d . . . . .
C40 C 0.85707(13) 0.48712(12) 0.71798(11) 0.0225(3) Uani 1 1 d . . . . .
C41 C 0.95502(14) 0.48274(14) 0.70245(12) 0.0289(4) Uani 1 1 d . . . . .
H41 H 0.997079 0.489517 0.737287 0.035 Uiso 1 1 calc R . . . .
C42 C 0.99204(14) 0.46872(15) 0.63731(13) 0.0330(4) Uani 1 1 d . . . . .
H42 H 1.058453 0.466874 0.626939 0.040 Uiso 1 1 calc R . . . .
C43 C 0.93036(15) 0.45740(15) 0.58739(13) 0.0325(4) Uani 1 1 d . . . . .
H43 H 0.955481 0.446214 0.543383 0.039 Uiso 1 1 calc R . . . .
C44 C 0.83312(14) 0.46219(14) 0.60090(12) 0.0281(4) Uani 1 1 d . . . . .
H44 H 0.792308 0.454730 0.565687 0.034 Uiso 1 1 calc R . . . .
C45 C 0.82185(14) 0.61494(12) 0.78831(10) 0.0246(3) Uani 1 1 d . . . . .
C46 C 0.73582(15) 0.68371(13) 0.77431(12) 0.0296(4) Uani 1 1 d . . . . .
H46 H 0.673749 0.672171 0.774226 0.036 Uiso 1 1 calc R . . . .
C47 C 0.74098(18) 0.76937(15) 0.76043(14) 0.0385(5) Uani 1 1 d . . . . .
H47 H 0.682286 0.816369 0.750564 0.046 Uiso 1 1 calc R . . . .
C48 C 0.83134(19) 0.78645(15) 0.76094(14) 0.0412(5) Uani 1 1 d . . . . .
H48 H 0.834482 0.844927 0.751835 0.049 Uiso 1 1 calc R . . . .
C49 C 0.91689(17) 0.71836(15) 0.77469(14) 0.0383(5) Uani 1 1 d . . . . .
H49 H 0.978797 0.730239 0.774613 0.046 Uiso 1 1 calc R . . . .
C50 C 0.91255(15) 0.63281(14) 0.78860(12) 0.0307(4) Uani 1 1 d . . . . .
H50 H 0.971529 0.586127 0.798374 0.037 Uiso 1 1 calc R . . . .
C51 C 0.90395(13) 0.42619(13) 0.88571(11) 0.0260(4) Uani 1 1 d . . . . .
C52 C 0.91820(15) 0.44483(15) 0.95079(12) 0.0322(4) Uani 1 1 d . . . . .
H52 H 0.882554 0.500776 0.950231 0.039 Uiso 1 1 calc R . . . .
C53 C 0.98420(17) 0.38197(17) 1.01625(13) 0.0407(5) Uani 1 1 d . . . . .
H53 H 0.993356 0.395360 1.060125 0.049 Uiso 1 1 calc R . . . .
C54 C 1.03630(19) 0.30079(18) 1.01826(15) 0.0480(6) Uani 1 1 d . . . . .
H54 H 1.081653 0.258225 1.063053 0.058 Uiso 1 1 calc R . . . .
C55 C 1.0222(2) 0.28161(17) 0.95470(16) 0.0499(6) Uani 1 1 d . . . . .
H55 H 1.058055 0.225398 0.955935 0.060 Uiso 1 1 calc R . . . .
C56 C 0.95635(17) 0.34317(15) 0.88891(14) 0.0383(5) Uani 1 1 d . . . . .
H56 H 0.946976 0.328596 0.845819 0.046 Uiso 1 1 calc R . . . .
C57 C 0.48088(13) 0.44915(12) 0.61935(11) 0.0224(3) Uani 1 1 d . . . . .
C58 C 0.37832(13) 0.48227(13) 0.61581(11) 0.0246(3) Uani 1 1 d . . . . .
C59 C 0.31648(15) 0.44750(14) 0.58709(13) 0.0308(4) Uani 1 1 d . . . . .
H59 H 0.247362 0.470837 0.584543 0.037 Uiso 1 1 calc R . . . .
C60 C 0.35298(16) 0.38063(15) 0.56252(13) 0.0339(4) Uani 1 1 d . . . . .
H60 H 0.309982 0.357684 0.543324 0.041 Uiso 1 1 calc R . . . .
C61 C 0.45360(17) 0.34745(15) 0.56633(14) 0.0376(5) Uani 1 1 d . . . . .
H61 H 0.479988 0.301463 0.549180 0.045 Uiso 1 1 calc R . . . .
C62 C 0.51627(15) 0.38003(14) 0.59463(14) 0.0344(4) Uani 1 1 d . . . . .
H62 H 0.585161 0.355174 0.597508 0.041 Uiso 1 1 calc R . . . .
C63 C 0.22697(14) 0.64531(13) 0.56396(12) 0.0285(4) Uani 1 1 d . . . . .
C64 C 0.12927(15) 0.64525(16) 0.57219(15) 0.0363(5) Uani 1 1 d . . . . .
H64 H 0.110312 0.608976 0.622400 0.044 Uiso 1 1 calc R . . . .
C65 C 0.05871(16) 0.69865(18) 0.50648(17) 0.0456(6) Uani 1 1 d . . . . .
H65 H -0.007959 0.698042 0.512399 0.055 Uiso 1 1 calc R . . . .
C66 C 0.08460(19) 0.75180(18) 0.43373(17) 0.0485(6) Uani 1 1 d . . . . .
H66 H 0.036165 0.787691 0.389493 0.058 Uiso 1 1 calc R . . . .
C67 C 0.1805(2) 0.75293(19) 0.42511(16) 0.0490(6) Uani 1 1 d . . . . .
H67 H 0.198803 0.789576 0.374750 0.059 Uiso 1 1 calc R . . . .
C68 C 0.25124(17) 0.70052(16) 0.48997(14) 0.0384(5) Uani 1 1 d . . . . .
H68 H 0.317458 0.702514 0.483531 0.046 Uiso 1 1 calc R . . . .
C69 C 0.26563(14) 0.53149(14) 0.73251(12) 0.0295(4) Uani 1 1 d . . . . .
C70 C 0.23186(17) 0.58830(17) 0.77017(14) 0.0392(5) Uani 1 1 d . . . . .
H70 H 0.241486 0.646832 0.748033 0.047 Uiso 1 1 calc R . . . .
C71 C 0.18471(18) 0.5602(2) 0.83912(15) 0.0474(6) Uani 1 1 d . . . . .
H71 H 0.161353 0.599595 0.863870 0.057 Uiso 1 1 calc R . . . .
C72 C 0.17138(17) 0.4745(2) 0.87235(15) 0.0487(6) Uani 1 1 d . . . . .
H72 H 0.138773 0.455154 0.919783 0.058 Uiso 1 1 calc R . . . .
C73 C 0.2055(2) 0.4173(2) 0.83646(15) 0.0501(6) Uani 1 1 d . . . . .
H73 H 0.196948 0.358384 0.859549 0.060 Uiso 1 1 calc R . . . .
C74 C 0.25242(17) 0.44563(16) 0.76657(14) 0.0402(5) Uani 1 1 d . . . . .
H74 H 0.275550 0.406005 0.742008 0.048 Uiso 1 1 calc R . . . .


_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
Ag1 P1 2.4793(5) . ?
Ag1 P3 2.4280(5) . ?
Ag1 N1 2.3024(15) . ?
Ag1 N3 2.3772(15) . ?
Ag2 P2 2.4263(5) . ?
Ag2 P4 2.4668(5) . ?
Ag2 N2 2.4526(15) . ?
Ag2 N4 2.3223(14) . ?
P1 C7 1.8169(19) . ?
P1 C8 1.831(2) . ?
P1 C14 1.822(2) . ?
P2 C21 1.8172(18) . ?
P2 C26 1.8189(19) . ?
P2 C32 1.829(2) . ?
P3 C40 1.8238(17) . ?
P3 C45 1.8281(19) . ?
P3 C51 1.8228(19) . ?
P4 C58 1.8220(18) . ?
P4 C63 1.825(2) . ?
P4 C69 1.820(2) . ?
N1 C1 1.315(2) . ?
N1 C2 1.396(2) . ?
N2 C1 1.315(2) . ?
N2 C20 1.392(2) . ?
N3 C38 1.319(2) . ?
N3 C39 1.389(2) . ?
N4 C38 1.314(2) . ?
N4 C57 1.396(2) . ?
C2 C3 1.411(2) . ?
C2 C7 1.414(3) . ?
C3 C4 1.377(3) . ?
C4 C5 1.379(3) . ?
C5 C6 1.377(3) . ?
C6 C7 1.403(3) . ?
C8 C9 1.397(3) . ?
C8 C13 1.394(4) . ?
C9 C10 1.386(4) . ?
C10 C11 1.372(5) . ?
C11 C12 1.375(5) . ?
C12 C13 1.390(4) . ?
C14 C15 1.377(3) . ?
C14 C19 1.397(3) . ?
C15 C16 1.403(4) . ?
C16 C17 1.371(4) . ?
C17 C18 1.378(5) . ?
C18 C19 1.383(4) . ?
C20 C21 1.419(3) . ?
C20 C25 1.414(3) . ?
C21 C22 1.395(3) . ?
C22 C23 1.386(3) . ?
C23 C24 1.374(4) . ?
C24 C25 1.386(3) . ?
C26 C27 1.391(2) . ?
C26 C31 1.395(3) . ?
C27 C28 1.386(3) . ?
C28 C29 1.383(3) . ?
C29 C30 1.381(3) . ?
C30 C31 1.383(3) . ?
C32 C33 1.381(3) . ?
C32 C37 1.400(3) . ?
C33 C34 1.395(3) . ?
C34 C35 1.365(4) . ?
C35 C36 1.383(4) . ?
C36 C37 1.378(4) . ?
C39 C40 1.416(2) . ?
C39 C44 1.420(2) . ?
C40 C41 1.398(2) . ?
C41 C42 1.386(3) . ?
C42 C43 1.391(3) . ?
C43 C44 1.381(3) . ?
C45 C46 1.392(3) . ?
C45 C50 1.396(3) . ?
C46 C47 1.392(3) . ?
C47 C48 1.386(3) . ?
C48 C49 1.383(3) . ?
C49 C50 1.386(3) . ?
C51 C52 1.398(3) . ?
C51 C56 1.391(3) . ?
C52 C53 1.389(3) . ?
C53 C54 1.372(4) . ?
C54 C55 1.377(4) . ?
C55 C56 1.386(3) . ?
C57 C58 1.407(2) . ?
C57 C62 1.406(2) . ?
C58 C59 1.400(2) . ?
C59 C60 1.373(3) . ?
C60 C61 1.381(3) . ?
C61 C62 1.377(3) . ?
C63 C64 1.389(3) . ?
C63 C68 1.388(3) . ?
C64 C65 1.400(3) . ?
C65 C66 1.370(4) . ?
C66 C67 1.368(4) . ?
C67 C68 1.390(3) . ?
C69 C70 1.398(3) . ?
C69 C74 1.388(3) . ?
C70 C71 1.379(3) . ?
C71 C72 1.387(4) . ?
C72 C73 1.378(4) . ?
C73 C74 1.391(3) . ?

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
P3 Ag1 P1 125.968(18) . . ?
N1 Ag1 P1 77.43(4) . . ?
N1 Ag1 P3 136.50(4) . . ?
N1 Ag1 N3 131.88(5) . . ?
N3 Ag1 P1 112.91(4) . . ?
N3 Ag1 P3 77.12(4) . . ?
P2 Ag2 P4 128.276(17) . . ?
P2 Ag2 N2 74.54(4) . . ?
N2 Ag2 P4 115.05(4) . . ?
N4 Ag2 P2 137.61(4) . . ?
N4 Ag2 P4 77.32(4) . . ?
N4 Ag2 N2 130.00(5) . . ?
C7 P1 Ag1 101.00(6) . . ?
C7 P1 C8 102.45(9) . . ?
C7 P1 C14 105.86(10) . . ?
C8 P1 Ag1 122.17(8) . . ?
C14 P1 Ag1 120.25(7) . . ?
C14 P1 C8 102.62(10) . . ?
C21 P2 Ag2 102.15(6) . . ?
C21 P2 C26 105.30(8) . . ?
C21 P2 C32 103.31(9) . . ?
C26 P2 Ag2 118.85(6) . . ?
C26 P2 C32 103.20(9) . . ?
C32 P2 Ag2 121.85(6) . . ?
C40 P3 Ag1 103.10(6) . . ?
C40 P3 C45 105.53(8) . . ?
C45 P3 Ag1 121.05(6) . . ?
C51 P3 Ag1 118.69(6) . . ?
C51 P3 C40 103.10(8) . . ?
C51 P3 C45 103.29(8) . . ?
C58 P4 Ag2 101.38(6) . . ?
C58 P4 C63 101.51(9) . . ?
C63 P4 Ag2 122.11(7) . . ?
C69 P4 Ag2 119.31(6) . . ?
C69 P4 C58 106.63(9) . . ?
C69 P4 C63 103.49(9) . . ?
C1 N1 Ag1 117.56(12) . . ?
C1 N1 C2 120.79(15) . . ?
C2 N1 Ag1 119.98(12) . . ?
C1 N2 Ag2 108.61(12) . . ?
C1 N2 C20 119.48(15) . . ?
C20 N2 Ag2 114.10(12) . . ?
C38 N3 Ag1 112.95(11) . . ?
C38 N3 C39 120.86(15) . . ?
C39 N3 Ag1 118.05(11) . . ?
C38 N4 Ag2 114.56(11) . . ?
C38 N4 C57 121.23(15) . . ?
C57 N4 Ag2 119.00(11) . . ?
N1 C1 N2 121.88(16) . . ?
N1 C2 C3 124.77(17) . . ?
N1 C2 C7 118.39(16) . . ?
C3 C2 C7 116.83(17) . . ?
C4 C3 C2 121.85(19) . . ?
C3 C4 C5 121.10(19) . . ?
C6 C5 C4 118.5(2) . . ?
C5 C6 C7 121.9(2) . . ?
C2 C7 P1 119.49(14) . . ?
C6 C7 P1 120.69(15) . . ?
C6 C7 C2 119.77(17) . . ?
C9 C8 P1 123.75(19) . . ?
C13 C8 P1 117.09(18) . . ?
C13 C8 C9 119.2(2) . . ?
C10 C9 C8 120.3(3) . . ?
C11 C10 C9 119.8(3) . . ?
C10 C11 C12 120.7(3) . . ?
C11 C12 C13 120.2(3) . . ?
C12 C13 C8 119.8(3) . . ?
C15 C14 P1 123.80(17) . . ?
C15 C14 C19 118.9(2) . . ?
C19 C14 P1 117.31(19) . . ?
C14 C15 C16 120.3(2) . . ?
C17 C16 C15 120.5(3) . . ?
C16 C17 C18 119.2(3) . . ?
C17 C18 C19 120.9(3) . . ?
C18 C19 C14 120.1(3) . . ?
N2 C20 C21 118.36(16) . . ?
N2 C20 C25 124.02(18) . . ?
C25 C20 C21 117.58(17) . . ?
C20 C21 P2 117.87(13) . . ?
C22 C21 P2 122.10(15) . . ?
C22 C21 C20 120.02(17) . . ?
C23 C22 C21 121.3(2) . . ?
C24 C23 C22 119.0(2) . . ?
C23 C24 C25 121.6(2) . . ?
C24 C25 C20 120.5(2) . . ?
C27 C26 P2 118.01(14) . . ?
C27 C26 C31 118.92(17) . . ?
C31 C26 P2 123.07(14) . . ?
C28 C27 C26 120.50(18) . . ?
C29 C28 C27 119.99(19) . . ?
C30 C29 C28 120.0(2) . . ?
C29 C30 C31 120.23(19) . . ?
C30 C31 C26 120.36(18) . . ?
C33 C32 P2 123.54(16) . . ?
C33 C32 C37 118.2(2) . . ?
C37 C32 P2 117.99(17) . . ?
C32 C33 C34 120.8(2) . . ?
C35 C34 C33 120.0(3) . . ?
C34 C35 C36 120.2(2) . . ?
C37 C36 C35 119.9(3) . . ?
C36 C37 C32 120.9(3) . . ?
N4 C38 N3 120.98(16) . . ?
N3 C39 C40 119.07(15) . . ?
N3 C39 C44 123.63(16) . . ?
C40 C39 C44 117.21(16) . . ?
C39 C40 P3 118.74(13) . . ?
C41 C40 P3 121.04(14) . . ?
C41 C40 C39 120.21(16) . . ?
C42 C41 C40 121.40(18) . . ?
C41 C42 C43 118.90(18) . . ?
C44 C43 C42 120.91(18) . . ?
C43 C44 C39 121.34(17) . . ?
C46 C45 P3 117.40(15) . . ?
C46 C45 C50 119.43(18) . . ?
C50 C45 P3 123.17(15) . . ?
C47 C46 C45 119.8(2) . . ?
C48 C47 C46 120.3(2) . . ?
C49 C48 C47 120.0(2) . . ?
C48 C49 C50 120.2(2) . . ?
C49 C50 C45 120.3(2) . . ?
C52 C51 P3 119.90(15) . . ?
C56 C51 P3 121.42(15) . . ?
C56 C51 C52 118.37(19) . . ?
C53 C52 C51 120.3(2) . . ?
C54 C53 C52 120.7(2) . . ?
C53 C54 C55 119.3(2) . . ?
C54 C55 C56 120.9(2) . . ?
C55 C56 C51 120.3(2) . . ?
N4 C57 C58 118.90(15) . . ?
N4 C57 C62 124.02(16) . . ?
C62 C57 C58 117.07(16) . . ?
C57 C58 P4 119.16(13) . . ?
C59 C58 P4 120.80(14) . . ?
C59 C58 C57 119.92(17) . . ?
C60 C59 C58 121.83(19) . . ?
C59 C60 C61 118.51(18) . . ?
C62 C61 C60 120.98(19) . . ?
C61 C62 C57 121.67(19) . . ?
C64 C63 P4 124.99(17) . . ?
C68 C63 P4 116.83(15) . . ?
C68 C63 C64 118.2(2) . . ?
C63 C64 C65 120.0(2) . . ?
C66 C65 C64 120.8(2) . . ?
C67 C66 C65 119.7(2) . . ?
C66 C67 C68 120.1(2) . . ?
C63 C68 C67 121.3(2) . . ?
C70 C69 P4 116.71(16) . . ?
C74 C69 P4 124.46(16) . . ?
C74 C69 C70 118.8(2) . . ?
C71 C70 C69 120.7(2) . . ?
C70 C71 C72 120.0(2) . . ?
C73 C72 C71 119.9(2) . . ?
C72 C73 C74 120.2(3) . . ?
C69 C74 C73 120.3(2) . . ?

_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 -0.050 0.000 -0.401 1228.9 208.6 '2 thf'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_md145
_database_code_depnum_ccdc_archive 'CCDC 2041036'
loop_
_audit_author_name
_audit_author_address
' Michael T. Gamer'
;Karlsruhe Institute of Technology (KIT)
Germany
;
_audit_update_record             
;
2020-10-28 deposited with the CCDC.	2021-08-25 downloaded from the CCDC.
;
_audit_creation_date             2019-09-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3

#==============================================================================

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C76 H61 Cu3 N5 P4, 2(F3 P0.5), 2(C4 H8 O)'
_chemical_formula_sum            'C84 H77 Cu3 F6 N5 O2 P5'
_chemical_formula_weight         1647.97
_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 0.0033 0.0016 '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 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.9637(3)
_cell_length_b                   13.9113(3)
_cell_length_c                   23.1423(6)
_cell_angle_alpha                96.538(2)
_cell_angle_beta                 99.897(2)
_cell_angle_gamma                111.353(2)
_cell_volume                     3757.71(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    42012
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.59
_cell_measurement_theta_min      1.60
_shelx_estimated_absorpt_T_max   0.759
_shelx_estimated_absorpt_T_min   0.677
_exptl_absorpt_coefficient_mu    1.015
_exptl_absorpt_correction_T_max  0.8010
_exptl_absorpt_correction_T_min  0.7097
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.417
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.287
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            37989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.506
_diffrn_reflns_theta_min         1.602
_diffrn_ambient_temperature      150
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details      
;
 200 frames, detector distance = 100 mm
;
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.000
_diffrn_source_target            ?
_diffrn_source_type              ?
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15324
_reflns_number_total             20464
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
PLATON (A.L.Spek, 2009)
;
_computing_data_reduction        
;
X-Area Integrate 1.73.1.0 (STOE, 2018)
PLATON (A.L.Spek, 2009)
;
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Diamond 4, Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.84, Darmstadt 2018
MS Word (Microsoft)
Olex2 (Dolomanov et al., 2009)
;
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     986
_refine_ls_number_reflns         20464
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0401
_refine_ls_restrained_S_all      1.027
_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)+(0.0461P)²+2.8160P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0932
_refine_ls_wR_factor_ref         0.1038
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
O2A \\sim C83A \\sim C84A: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
3. Others
 Fixed Sof: O1A(0.4) O1B(0.6) H77A(0.6) H77B(0.6) H77C(0.4) H77D(0.4)
 H80A(0.6) H80B(0.6) H80C(0.4) H80D(0.4) O2A(0.5) O2B(0.5) H81A(0.5) H81B(0.5)
 H81C(0.5) H81D(0.5) H82A(0.5) H82B(0.5) H82C(0.5) H82D(0.5) C83A(0.5)
 H83A(0.5) H83B(0.5) C83B(0.5) H83C(0.5) H83D(0.5) C84A(0.5) H84A(0.5)
 H84B(0.5) C84B(0.5) H84C(0.5) H84D(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C77(H77A,H77B), C77(H77C,H77D), C78(H78A,H78B), C79(H79A,H79B), C80(H80A,
 H80B), C80(H80C,H80D), C81(H81A,H81B), C81(H81C,H81D), C82(H82A,H82B),
 C82(H82C,H82D), C83A(H83A,H83B), C83B(H83C,H83D), C84A(H84A,H84B), C84B(H84C,
 H84D)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22),
  C23(H23), C24(H24), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31),
 C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C40(H40), C41(H41),
  C42(H42), C43(H43), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50),
 C52(H52), C53(H53), C54(H54), C55(H55), C56(H56), C58(H58), C59(H59), C60(H60),
  C61(H61), C64(H64), C65(H65), C66(H66), C67(H67), C68(H68), C70(H70),
 C71(H71), C72(H72), C73(H73), C74(H74)
4.c Idealised Me refined as rotating group:
 C76(H76A,H76B,H76C)
;
_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
Cu1 Cu 0.68117(2) 0.59123(2) 0.77571(2) 0.01880(6) Uani 1 1 d . . . . .
Cu2 Cu 0.59424(2) 0.38795(2) 0.74186(2) 0.01880(6) Uani 1 1 d . . . . .
Cu3 Cu 0.35859(2) 0.28690(2) 0.70748(2) 0.01971(6) Uani 1 1 d . . . . .
P1 P 0.62667(5) 0.72605(4) 0.78419(3) 0.02156(11) Uani 1 1 d . . . . .
P2 P 0.44214(5) 0.18259(4) 0.67268(3) 0.01968(11) Uani 1 1 d . . . . .
P3 P 0.82340(4) 0.55470(4) 0.82099(2) 0.01692(10) Uani 1 1 d . . . . .
P4 P 0.18217(5) 0.19637(4) 0.72600(3) 0.01969(11) Uani 1 1 d . . . . .
N1 N 0.62792(15) 0.57369(14) 0.68539(8) 0.0206(4) Uani 1 1 d . . . . .
N2 N 0.60953(15) 0.40083(14) 0.66347(8) 0.0198(3) Uani 1 1 d . . . . .
N3 N 0.58530(14) 0.39501(14) 0.82203(8) 0.0188(3) Uani 1 1 d . . . . .
N4 N 0.39195(15) 0.35918(14) 0.79711(8) 0.0206(4) Uani 1 1 d . . . . .
N5 N 0.34095(17) 0.39903(16) 0.66226(9) 0.0280(4) Uani 1 1 d . . . . .
C1 C 0.61467(18) 0.49035(17) 0.64704(10) 0.0213(4) Uani 1 1 d . . . . .
H1 H 0.608542 0.494482 0.605978 0.026 Uiso 1 1 calc R . . . .
C2 C 0.60849(18) 0.65824(17) 0.66383(10) 0.0222(4) Uani 1 1 d . . . . .
C3 C 0.5807(2) 0.6633(2) 0.60317(11) 0.0318(5) Uani 1 1 d . . . . .
H3 H 0.575686 0.607525 0.573546 0.038 Uiso 1 1 calc R . . . .
C4 C 0.5605(2) 0.7477(2) 0.58581(13) 0.0362(6) Uani 1 1 d . . . . .
H4 H 0.542681 0.749460 0.544474 0.043 Uiso 1 1 calc R . . . .
C5 C 0.5657(2) 0.8300(2) 0.62770(13) 0.0368(6) Uani 1 1 d . . . . .
H5 H 0.551669 0.887872 0.615495 0.044 Uiso 1 1 calc R . . . .
C6 C 0.5916(2) 0.82587(19) 0.68746(13) 0.0319(5) Uani 1 1 d . . . . .
H6 H 0.595231 0.881737 0.716542 0.038 Uiso 1 1 calc R . . . .
C7 C 0.61260(19) 0.74146(17) 0.70619(11) 0.0240(4) Uani 1 1 d . . . . .
C8 C 0.73098(18) 0.85145(17) 0.82731(10) 0.0229(4) Uani 1 1 d . . . . .
C9 C 0.8236(2) 0.9102(2) 0.80602(11) 0.0295(5) Uani 1 1 d . . . . .
H9 H 0.827172 0.889657 0.766075 0.035 Uiso 1 1 calc R . . . .
C10 C 0.9106(2) 0.9982(2) 0.84240(13) 0.0367(6) Uani 1 1 d . . . . .
H10 H 0.973574 1.037605 0.827385 0.044 Uiso 1 1 calc R . . . .
C11 C 0.9061(2) 1.0290(2) 0.90047(13) 0.0371(6) Uani 1 1 d . . . . .
H11 H 0.965415 1.090114 0.925210 0.045 Uiso 1 1 calc R . . . .
C12 C 0.8153(2) 0.9709(2) 0.92253(12) 0.0356(6) Uani 1 1 d . . . . .
H12 H 0.812757 0.991448 0.962667 0.043 Uiso 1 1 calc R . . . .
C13 C 0.7280(2) 0.88283(19) 0.88642(11) 0.0293(5) Uani 1 1 d . . . . .
H13 H 0.665647 0.843388 0.901830 0.035 Uiso 1 1 calc R . . . .
C14 C 0.48789(19) 0.71881(18) 0.79401(11) 0.0257(5) Uani 1 1 d . . . . .
C15 C 0.4631(2) 0.8071(2) 0.80571(15) 0.0407(7) Uani 1 1 d . . . . .
H15 H 0.522880 0.875014 0.816759 0.049 Uiso 1 1 calc R . . . .
C16 C 0.3516(2) 0.7965(2) 0.80134(17) 0.0488(8) Uani 1 1 d . . . . .
H16 H 0.334882 0.856959 0.809717 0.059 Uiso 1 1 calc R . . . .
C17 C 0.2642(2) 0.6972(2) 0.78465(14) 0.0402(6) Uani 1 1 d . . . . .
H17 H 0.187384 0.690164 0.780221 0.048 Uiso 1 1 calc R . . . .
C18 C 0.2881(2) 0.6091(2) 0.77452(14) 0.0387(6) Uani 1 1 d . . . . .
H18 H 0.228236 0.541266 0.764200 0.046 Uiso 1 1 calc R . . . .
C19 C 0.4002(2) 0.6196(2) 0.77943(12) 0.0314(5) Uani 1 1 d . . . . .
H19 H 0.416939 0.558798 0.772778 0.038 Uiso 1 1 calc R . . . .
C20 C 0.60220(18) 0.31884(17) 0.61876(9) 0.0204(4) Uani 1 1 d . . . . .
C21 C 0.6704(2) 0.34009(19) 0.57740(10) 0.0251(5) Uani 1 1 d . . . . .
H21 H 0.722645 0.409999 0.579834 0.030 Uiso 1 1 calc R . . . .
C22 C 0.6630(2) 0.2608(2) 0.53286(10) 0.0276(5) Uani 1 1 d . . . . .
H22 H 0.709373 0.276463 0.504793 0.033 Uiso 1 1 calc R . . . .
C23 C 0.5879(2) 0.1588(2) 0.52938(11) 0.0287(5) Uani 1 1 d . . . . .
H23 H 0.581700 0.104296 0.498541 0.034 Uiso 1 1 calc R . . . .
C24 C 0.5218(2) 0.13618(18) 0.57101(11) 0.0266(5) Uani 1 1 d . . . . .
H24 H 0.470954 0.065714 0.568509 0.032 Uiso 1 1 calc R . . . .
C25 C 0.52828(18) 0.21473(17) 0.61666(10) 0.0209(4) Uani 1 1 d . . . . .
C26 C 0.53272(19) 0.15154(16) 0.73089(10) 0.0223(4) Uani 1 1 d . . . . .
C27 C 0.6395(2) 0.15329(19) 0.72751(12) 0.0292(5) Uani 1 1 d . . . . .
H27 H 0.669481 0.172176 0.693868 0.035 Uiso 1 1 calc R . . . .
C28 C 0.7022(2) 0.1272(2) 0.77365(14) 0.0375(6) Uani 1 1 d . . . . .
H28 H 0.775804 0.130087 0.771736 0.045 Uiso 1 1 calc R . . . .
C29 C 0.6589(2) 0.0974(2) 0.82202(13) 0.0373(6) Uani 1 1 d . . . . .
H29 H 0.702023 0.078914 0.853014 0.045 Uiso 1 1 calc R . . . .
C30 C 0.5517(2) 0.0944(2) 0.82539(12) 0.0348(6) Uani 1 1 d . . . . .
H30 H 0.521109 0.073152 0.858503 0.042 Uiso 1 1 calc R . . . .
C31 C 0.4899(2) 0.12228(19) 0.78046(11) 0.0292(5) Uani 1 1 d . . . . .
H31 H 0.417356 0.121582 0.783293 0.035 Uiso 1 1 calc R . . . .
C32 C 0.33476(19) 0.05201(18) 0.63584(11) 0.0253(5) Uani 1 1 d . . . . .
C33 C 0.2426(2) 0.0470(2) 0.59317(12) 0.0316(5) Uani 1 1 d . . . . .
H33 H 0.236051 0.110185 0.584889 0.038 Uiso 1 1 calc R . . . .
C34 C 0.1598(2) -0.0494(2) 0.56247(13) 0.0396(6) Uani 1 1 d . . . . .
H34 H 0.097538 -0.052190 0.532886 0.047 Uiso 1 1 calc R . . . .
C35 C 0.1684(3) -0.1414(2) 0.57520(13) 0.0419(7) Uani 1 1 d . . . . .
H35 H 0.111544 -0.207386 0.554411 0.050 Uiso 1 1 calc R . . . .
C36 C 0.2579(3) -0.1381(2) 0.61733(14) 0.0399(6) Uani 1 1 d . . . . .
H36 H 0.262954 -0.201753 0.625733 0.048 Uiso 1 1 calc R . . . .
C37 C 0.3422(2) -0.04163(19) 0.64817(13) 0.0328(5) Uani 1 1 d . . . . .
H37 H 0.404446 -0.039640 0.677450 0.039 Uiso 1 1 calc R . . . .
C38 C 0.48773(18) 0.38530(17) 0.83671(10) 0.0206(4) Uani 1 1 d . . . . .
H38 H 0.487411 0.397905 0.877880 0.025 Uiso 1 1 calc R . . . .
C39 C 0.67418(18) 0.39606(17) 0.86723(9) 0.0198(4) Uani 1 1 d . . . . .
C40 C 0.64994(19) 0.33015(18) 0.90884(10) 0.0244(4) Uani 1 1 d . . . . .
H40 H 0.572908 0.287810 0.907545 0.029 Uiso 1 1 calc R . . . .
C41 C 0.7350(2) 0.3253(2) 0.95153(11) 0.0290(5) Uani 1 1 d . . . . .
H41 H 0.716477 0.280544 0.979566 0.035 Uiso 1 1 calc R . . . .
C42 C 0.8479(2) 0.3857(2) 0.95358(11) 0.0304(5) Uani 1 1 d . . . . .
H42 H 0.907178 0.381625 0.982369 0.036 Uiso 1 1 calc R . . . .
C43 C 0.87321(19) 0.45204(18) 0.91326(10) 0.0241(4) Uani 1 1 d . . . . .
H43 H 0.950629 0.494241 0.915290 0.029 Uiso 1 1 calc R . . . .
C44 C 0.78895(18) 0.45896(16) 0.86981(9) 0.0187(4) Uani 1 1 d . . . . .
C45 C 0.95099(17) 0.66129(17) 0.86798(10) 0.0200(4) Uani 1 1 d . . . . .
C46 C 0.93977(19) 0.74606(18) 0.90004(10) 0.0244(4) Uani 1 1 d . . . . .
H46 H 0.867415 0.750355 0.895323 0.029 Uiso 1 1 calc R . . . .
C47 C 1.0346(2) 0.82499(19) 0.93918(11) 0.0302(5) Uani 1 1 d . . . . .
H47 H 1.026604 0.882691 0.961280 0.036 Uiso 1 1 calc R . . . .
C48 C 1.1402(2) 0.81957(19) 0.94594(11) 0.0294(5) Uani 1 1 d . . . . .
H48 H 1.204330 0.872964 0.973098 0.035 Uiso 1 1 calc R . . . .
C49 C 1.15265(19) 0.73642(19) 0.91318(10) 0.0257(5) Uani 1 1 d . . . . .
H49 H 1.225616 0.733573 0.917354 0.031 Uiso 1 1 calc R . . . .
C50 C 1.05891(18) 0.65733(17) 0.87433(10) 0.0219(4) Uani 1 1 d . . . . .
H50 H 1.067734 0.600354 0.851951 0.026 Uiso 1 1 calc R . . . .
C51 C 0.88047(17) 0.50306(17) 0.76386(9) 0.0194(4) Uani 1 1 d . . . . .
C52 C 0.9224(2) 0.56915(19) 0.72502(11) 0.0281(5) Uani 1 1 d . . . . .
H52 H 0.923204 0.638182 0.730380 0.034 Uiso 1 1 calc R . . . .
C53 C 0.9628(2) 0.5346(2) 0.67862(11) 0.0338(6) Uani 1 1 d . . . . .
H53 H 0.993561 0.580587 0.652976 0.041 Uiso 1 1 calc R . . . .
C54 C 0.9583(2) 0.4331(2) 0.66970(12) 0.0356(6) Uani 1 1 d . . . . .
H54 H 0.984766 0.408707 0.637501 0.043 Uiso 1 1 calc R . . . .
C55 C 0.9153(3) 0.3672(2) 0.70775(12) 0.0363(6) Uani 1 1 d . . . . .
H55 H 0.912427 0.297477 0.701562 0.044 Uiso 1 1 calc R . . . .
C56 C 0.8763(2) 0.40171(19) 0.75495(11) 0.0273(5) Uani 1 1 d . . . . .
H56 H 0.846931 0.355922 0.780952 0.033 Uiso 1 1 calc R . . . .
C57 C 0.29818(18) 0.36502(17) 0.81854(10) 0.0218(4) Uani 1 1 d . . . . .
C58 C 0.3097(2) 0.44040(19) 0.86751(11) 0.0279(5) Uani 1 1 d . . . . .
H58 H 0.383066 0.490816 0.887722 0.033 Uiso 1 1 calc R . . . .
C59 C 0.2144(2) 0.4418(2) 0.88664(12) 0.0333(5) Uani 1 1 d . . . . .
H59 H 0.223034 0.493531 0.919718 0.040 Uiso 1 1 calc R . . . .
C60 C 0.1069(2) 0.3686(2) 0.85805(13) 0.0359(6) Uani 1 1 d . . . . .
H60 H 0.042216 0.369216 0.871840 0.043 Uiso 1 1 calc R . . . .
C61 C 0.0943(2) 0.2946(2) 0.80920(12) 0.0309(5) Uani 1 1 d . . . . .
H61 H 0.020326 0.244725 0.789402 0.037 Uiso 1 1 calc R . . . .
C62 C 0.18808(18) 0.29186(17) 0.78862(10) 0.0223(4) Uani 1 1 d . . . . .
C63 C 0.16787(18) 0.08074(18) 0.75919(11) 0.0230(4) Uani 1 1 d . . . . .
C64 C 0.2033(2) 0.0887(2) 0.82008(11) 0.0290(5) Uani 1 1 d . . . . .
H64 H 0.234997 0.155688 0.845810 0.035 Uiso 1 1 calc R . . . .
C65 C 0.1927(2) -0.0010(2) 0.84373(13) 0.0364(6) Uani 1 1 d . . . . .
H65 H 0.218192 0.004855 0.885489 0.044 Uiso 1 1 calc R . . . .
C66 C 0.1452(2) -0.0984(2) 0.80657(13) 0.0373(6) Uani 1 1 d . . . . .
H66 H 0.134717 -0.159966 0.822981 0.045 Uiso 1 1 calc R . . . .
C67 C 0.1128(3) -0.1068(2) 0.74581(14) 0.0384(6) Uani 1 1 d . . . . .
H67 H 0.082048 -0.173785 0.720156 0.046 Uiso 1 1 calc R . . . .
C68 C 0.1253(2) -0.01718(19) 0.72207(12) 0.0317(5) Uani 1 1 d . . . . .
H68 H 0.104441 -0.022935 0.680017 0.038 Uiso 1 1 calc R . . . .
C69 C 0.04235(18) 0.15965(17) 0.67704(10) 0.0218(4) Uani 1 1 d . . . . .
C70 C -0.05795(19) 0.08766(19) 0.68717(12) 0.0287(5) Uani 1 1 d . . . . .
H70 H -0.055104 0.054316 0.720681 0.034 Uiso 1 1 calc R . . . .
C71 C -0.1614(2) 0.0650(2) 0.64832(14) 0.0371(6) Uani 1 1 d . . . . .
H71 H -0.229394 0.015996 0.655169 0.045 Uiso 1 1 calc R . . . .
C72 C -0.1659(2) 0.1137(2) 0.59953(13) 0.0400(6) Uani 1 1 d . . . . .
H72 H -0.237101 0.097712 0.572978 0.048 Uiso 1 1 calc R . . . .
C73 C -0.0684(2) 0.1849(2) 0.58928(12) 0.0362(6) Uani 1 1 d . . . . .
H73 H -0.072121 0.218717 0.556023 0.043 Uiso 1 1 calc R . . . .
C74 C 0.0359(2) 0.20743(19) 0.62760(11) 0.0276(5) Uani 1 1 d . . . . .
H74 H 0.103511 0.255891 0.620018 0.033 Uiso 1 1 calc R . . . .
C75 C 0.3221(2) 0.4629(2) 0.64197(13) 0.0321(5) Uani 1 1 d . . . . .
C76 C 0.2952(3) 0.5449(3) 0.61647(18) 0.0549(9) Uani 1 1 d . . . . .
H76A H 0.286853 0.531107 0.573086 0.082 Uiso 1 1 calc GR . . . .
H76B H 0.356808 0.613577 0.634012 0.082 Uiso 1 1 calc GR . . . .
H76C H 0.223865 0.544872 0.625254 0.082 Uiso 1 1 calc GR . . . .
P5 P 1.000000 0.500000 0.500000 0.02614(17) Uani 1 2 d S T P . .
F1 F 1.06814(14) 0.58749(13) 0.55943(7) 0.0413(4) Uani 1 1 d . . . . .
F2 F 1.02383(15) 0.41290(13) 0.53337(8) 0.0433(4) Uani 1 1 d . . . . .
F3 F 0.88453(13) 0.47550(14) 0.52193(8) 0.0434(4) Uani 1 1 d . . . . .
P6 P 0.500000 0.000000 1.000000 0.02970(19) Uani 1 2 d S T P . .
F4 F 0.58531(18) 0.0043(2) 1.05886(10) 0.0751(7) Uani 1 1 d . . . . .
F5 F 0.41440(17) 0.01650(18) 1.03759(10) 0.0653(6) Uani 1 1 d . . . . .
F6 F 0.43717(18) -0.12257(15) 0.99449(13) 0.0762(7) Uani 1 1 d . . . . .
O1A O 0.5628(5) 0.5810(4) 0.9680(3) 0.0549(15) Uani 0.4 1 d . . . A 2
O1B O 0.5755(3) 0.6353(3) 0.93030(17) 0.0500(9) Uani 0.6 1 d . . . A 1
C77 C 0.6733(3) 0.6255(3) 0.96627(17) 0.0548(8) Uani 1 1 d . . . . .
H77A H 0.725173 0.616105 0.941398 0.066 Uiso 0.6 1 calc R . . A 1
H77B H 0.649422 0.565491 0.987073 0.066 Uiso 0.6 1 calc R . . A 1
H77C H 0.679653 0.637837 0.925484 0.066 Uiso 0.4 1 calc R . . A 2
H77D H 0.711819 0.577936 0.976585 0.066 Uiso 0.4 1 calc R . . A 2
C78 C 0.7302(3) 0.7299(2) 1.01084(14) 0.0435(7) Uani 1 1 d . . . . .
H78A H 0.772875 0.721922 1.048554 0.052 Uiso 1 1 calc R . . . .
H78B H 0.782847 0.784688 0.993950 0.052 Uiso 1 1 calc R . . . .
C79 C 0.6301(3) 0.7566(3) 1.02093(15) 0.0490(8) Uani 1 1 d . . . . .
H79A H 0.616468 0.747081 1.061089 0.059 Uiso 1 1 calc R . . . .
H79B H 0.643734 0.830066 1.016951 0.059 Uiso 1 1 calc R . . . .
C80 C 0.5304(3) 0.6797(3) 0.97242(17) 0.0601(10) Uani 1 1 d . . . . .
H80A H 0.479837 0.623983 0.989683 0.072 Uiso 0.6 1 calc R . . A 1
H80B H 0.485665 0.716533 0.953019 0.072 Uiso 0.6 1 calc R . . A 1
H80C H 0.526365 0.705487 0.934295 0.072 Uiso 0.4 1 calc R . . A 2
H80D H 0.457277 0.664554 0.984501 0.072 Uiso 0.4 1 calc R . . A 2
O2A O 0.2591(5) 0.3529(4) 0.4813(3) 0.0715(16) Uani 0.5 1 d . U . B 2
O2B O 0.1340(5) 0.1870(5) 0.4975(2) 0.0647(14) Uani 0.5 1 d . . . B 1
C81 C 0.1596(4) 0.3084(3) 0.4293(2) 0.0701(11) Uani 1 1 d . . . . .
H81A H 0.091872 0.326071 0.420467 0.084 Uiso 0.5 1 calc R . . B 1
H81B H 0.224527 0.359985 0.417629 0.084 Uiso 0.5 1 calc R . . B 1
H81C H 0.174228 0.351925 0.398329 0.084 Uiso 0.5 1 calc R . . B 2
H81D H 0.091646 0.311307 0.442239 0.084 Uiso 0.5 1 calc R . . B 2
C82 C 0.1356(3) 0.1961(3) 0.40277(19) 0.0642(10) Uani 1 1 d . . . . .
H82A H 0.057505 0.163918 0.377151 0.077 Uiso 0.5 1 calc R . . C 1
H82B H 0.188911 0.196377 0.376792 0.077 Uiso 0.5 1 calc R . . C 1
H82C H 0.181181 0.190540 0.373287 0.077 Uiso 0.5 1 calc R . . D 2
H82D H 0.053742 0.153670 0.385283 0.077 Uiso 0.5 1 calc R . . D 2
C83A C 0.1802(11) 0.1698(9) 0.4652(6) 0.066(3) Uani 0.5 1 d . U . B 2
H83A H 0.114292 0.125936 0.479661 0.080 Uiso 0.5 1 calc R . . B 2
H83B H 0.227321 0.128829 0.459456 0.080 Uiso 0.5 1 calc R . . B 2
C83B C 0.1456(10) 0.1312(9) 0.4459(5) 0.057(2) Uani 0.5 1 d . . . B 1
H83C H 0.084559 0.059823 0.433490 0.068 Uiso 0.5 1 calc R . . B 1
H83D H 0.220576 0.125620 0.452205 0.068 Uiso 0.5 1 calc R . . B 1
C84A C 0.2480(12) 0.2659(7) 0.5104(4) 0.087(3) Uani 0.5 1 d . U . B 2
H84A H 0.209305 0.269344 0.543418 0.105 Uiso 0.5 1 calc R . . B 2
H84B H 0.323911 0.266603 0.527058 0.105 Uiso 0.5 1 calc R . . B 2
C84B C 0.1892(7) 0.2950(7) 0.4946(4) 0.058(2) Uani 0.5 1 d . . . B 1
H84C H 0.272661 0.318182 0.508527 0.069 Uiso 0.5 1 calc R . . B 1
H84D H 0.163549 0.338744 0.520755 0.069 Uiso 0.5 1 calc R . . B 1


_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
Cu1 Cu2 2.5984(4) . ?
Cu1 P1 2.2326(6) . ?
Cu1 P3 2.2126(6) . ?
Cu1 N1 2.0422(18) . ?
Cu2 Cu3 2.7792(4) . ?
Cu2 N2 1.8799(18) . ?
Cu2 N3 1.8724(17) . ?
Cu3 P2 2.2595(6) . ?
Cu3 P4 2.3158(6) . ?
Cu3 N4 2.0978(18) . ?
Cu3 N5 2.032(2) . ?
P1 C7 1.828(2) . ?
P1 C8 1.814(2) . ?
P1 C14 1.820(2) . ?
P2 C25 1.842(2) . ?
P2 C26 1.827(2) . ?
P2 C32 1.834(2) . ?
P3 C44 1.826(2) . ?
P3 C45 1.829(2) . ?
P3 C51 1.822(2) . ?
P4 C62 1.822(2) . ?
P4 C63 1.823(2) . ?
P4 C69 1.822(2) . ?
N1 C1 1.315(3) . ?
N1 C2 1.415(3) . ?
N2 C1 1.325(3) . ?
N2 C20 1.414(3) . ?
N3 C38 1.329(3) . ?
N3 C39 1.411(3) . ?
N4 C38 1.311(3) . ?
N4 C57 1.414(3) . ?
N5 C75 1.132(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.404(3) . ?
C2 C7 1.408(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.380(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.387(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.379(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.396(3) . ?
C8 C9 1.390(3) . ?
C8 C13 1.399(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.383(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.381(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.382(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.382(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.388(3) . ?
C14 C19 1.389(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.382(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.389(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.375(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.389(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.396(3) . ?
C20 C25 1.406(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.385(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.381(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.385(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.399(3) . ?
C26 C27 1.391(3) . ?
C26 C31 1.397(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.391(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.376(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.390(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.381(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.388(4) . ?
C32 C37 1.398(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.389(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.384(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.365(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.396(4) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C40 1.401(3) . ?
C39 C44 1.412(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.376(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.386(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.382(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.391(3) . ?
C45 C46 1.387(3) . ?
C45 C50 1.403(3) . ?
C46 H46 0.9500 . ?
C46 C47 1.395(3) . ?
C47 H47 0.9500 . ?
C47 C48 1.381(4) . ?
C48 H48 0.9500 . ?
C48 C49 1.385(4) . ?
C49 H49 0.9500 . ?
C49 C50 1.386(3) . ?
C50 H50 0.9500 . ?
C51 C52 1.393(3) . ?
C51 C56 1.381(3) . ?
C52 H52 0.9500 . ?
C52 C53 1.385(3) . ?
C53 H53 0.9500 . ?
C53 C54 1.382(4) . ?
C54 H54 0.9500 . ?
C54 C55 1.381(4) . ?
C55 H55 0.9500 . ?
C55 C56 1.388(3) . ?
C56 H56 0.9500 . ?
C57 C58 1.401(3) . ?
C57 C62 1.412(3) . ?
C58 H58 0.9500 . ?
C58 C59 1.388(3) . ?
C59 H59 0.9500 . ?
C59 C60 1.382(4) . ?
C60 H60 0.9500 . ?
C60 C61 1.384(4) . ?
C61 H61 0.9500 . ?
C61 C62 1.391(3) . ?
C63 C64 1.383(3) . ?
C63 C68 1.386(3) . ?
C64 H64 0.9500 . ?
C64 C65 1.390(4) . ?
C65 H65 0.9500 . ?
C65 C66 1.379(4) . ?
C66 H66 0.9500 . ?
C66 C67 1.375(4) . ?
C67 H67 0.9500 . ?
C67 C68 1.386(3) . ?
C68 H68 0.9500 . ?
C69 C70 1.399(3) . ?
C69 C74 1.392(3) . ?
C70 H70 0.9500 . ?
C70 C71 1.386(4) . ?
C71 H71 0.9500 . ?
C71 C72 1.385(4) . ?
C72 H72 0.9500 . ?
C72 C73 1.372(4) . ?
C73 H73 0.9500 . ?
C73 C74 1.389(4) . ?
C74 H74 0.9500 . ?
C75 C76 1.464(4) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
P5 F1 1.6036(16) 2_766 ?
P5 F1 1.6036(16) . ?
P5 F2 1.6011(16) . ?
P5 F2 1.6011(16) 2_766 ?
P5 F3 1.5948(14) 2_766 ?
P5 F3 1.5949(14) . ?
P6 F4 1.581(2) . ?
P6 F4 1.581(2) 2_657 ?
P6 F5 1.5852(18) 2_657 ?
P6 F5 1.5852(18) . ?
P6 F6 1.5781(19) . ?
P6 F6 1.5781(19) 2_657 ?
O1A C77 1.348(7) . ?
O1A C80 1.573(7) . ?
O1B C77 1.452(6) . ?
O1B C80 1.413(5) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 H77C 0.9900 . ?
C77 H77D 0.9900 . ?
C77 C78 1.527(4) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C78 C79 1.521(4) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C80 1.515(4) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C80 H80C 0.9900 . ?
C80 H80D 0.9900 . ?
O2A C81 1.486(8) . ?
O2A C84A 1.424(11) . ?
O2B C83B 1.410(11) . ?
O2B C84B 1.425(11) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 H81C 0.9900 . ?
C81 H81D 0.9900 . ?
C81 C82 1.509(6) . ?
C81 C84B 1.542(10) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C82 H82C 0.9900 . ?
C82 H82D 0.9900 . ?
C82 C83A 1.594(15) . ?
C82 C83B 1.439(13) . ?
C83A H83A 0.9900 . ?
C83A H83B 0.9900 . ?
C83A C84A 1.470(13) . ?
C83B H83C 0.9900 . ?
C83B H83D 0.9900 . ?
C84A H84A 0.9900 . ?
C84A H84B 0.9900 . ?
C84B H84C 0.9900 . ?
C84B H84D 0.9900 . ?

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
P1 Cu1 Cu2 140.03(2) . . ?
P3 Cu1 Cu2 80.272(17) . . ?
P3 Cu1 P1 136.57(2) . . ?
N1 Cu1 Cu2 78.02(5) . . ?
N1 Cu1 P1 86.86(6) . . ?
N1 Cu1 P3 125.26(6) . . ?
Cu1 Cu2 Cu3 117.835(13) . . ?
N2 Cu2 Cu1 90.89(6) . . ?
N2 Cu2 Cu3 93.43(6) . . ?
N3 Cu2 Cu1 81.38(6) . . ?
N3 Cu2 Cu3 89.41(5) . . ?
N3 Cu2 N2 172.21(8) . . ?
P2 Cu3 Cu2 69.269(16) . . ?
P2 Cu3 P4 114.23(2) . . ?
P4 Cu3 Cu2 152.543(19) . . ?
N4 Cu3 Cu2 75.35(5) . . ?
N4 Cu3 P2 125.02(5) . . ?
N4 Cu3 P4 81.70(5) . . ?
N5 Cu3 Cu2 93.55(6) . . ?
N5 Cu3 P2 119.65(6) . . ?
N5 Cu3 P4 106.25(6) . . ?
N5 Cu3 N4 102.91(8) . . ?
C7 P1 Cu1 97.38(8) . . ?
C8 P1 Cu1 117.36(7) . . ?
C8 P1 C7 105.37(11) . . ?
C8 P1 C14 107.04(11) . . ?
C14 P1 Cu1 125.71(8) . . ?
C14 P1 C7 99.47(11) . . ?
C25 P2 Cu3 122.57(7) . . ?
C26 P2 Cu3 114.31(8) . . ?
C26 P2 C25 103.28(10) . . ?
C26 P2 C32 102.23(11) . . ?
C32 P2 Cu3 110.55(8) . . ?
C32 P2 C25 101.39(10) . . ?
C44 P3 Cu1 116.39(7) . . ?
C44 P3 C45 102.20(10) . . ?
C45 P3 Cu1 119.45(7) . . ?
C51 P3 Cu1 108.18(7) . . ?
C51 P3 C44 107.12(10) . . ?
C51 P3 C45 102.07(10) . . ?
C62 P4 Cu3 98.47(7) . . ?
C62 P4 C63 102.49(11) . . ?
C63 P4 Cu3 116.12(7) . . ?
C69 P4 Cu3 128.00(8) . . ?
C69 P4 C62 104.77(10) . . ?
C69 P4 C63 103.38(10) . . ?
C1 N1 Cu1 123.50(15) . . ?
C1 N1 C2 119.30(19) . . ?
C2 N1 Cu1 117.17(14) . . ?
C1 N2 Cu2 116.99(15) . . ?
C1 N2 C20 117.31(18) . . ?
C20 N2 Cu2 125.24(15) . . ?
C38 N3 Cu2 119.82(15) . . ?
C38 N3 C39 117.46(18) . . ?
C39 N3 Cu2 122.16(14) . . ?
C38 N4 Cu3 125.33(15) . . ?
C38 N4 C57 117.10(18) . . ?
C57 N4 Cu3 116.80(14) . . ?
C75 N5 Cu3 170.8(2) . . ?
N1 C1 N2 122.5(2) . . ?
N1 C1 H1 118.7 . . ?
N2 C1 H1 118.7 . . ?
C3 C2 N1 124.8(2) . . ?
C3 C2 C7 117.5(2) . . ?
C7 C2 N1 117.6(2) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.2(2) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 H4 119.5 . . ?
C3 C4 C5 121.1(2) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 H5 120.7 . . ?
C6 C5 C4 118.5(2) . . ?
C6 C5 H5 120.7 . . ?
C5 C6 H6 119.3 . . ?
C5 C6 C7 121.5(3) . . ?
C7 C6 H6 119.3 . . ?
C2 C7 P1 117.72(17) . . ?
C6 C7 P1 121.60(19) . . ?
C6 C7 C2 120.2(2) . . ?
C9 C8 P1 121.20(18) . . ?
C9 C8 C13 118.6(2) . . ?
C13 C8 P1 119.54(18) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.7(2) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.2(2) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.9(2) . . ?
C12 C11 H11 120.1 . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.3(2) . . ?
C13 C12 H12 119.9 . . ?
C8 C13 H13 119.8 . . ?
C12 C13 C8 120.4(2) . . ?
C12 C13 H13 119.8 . . ?
C15 C14 P1 123.02(18) . . ?
C15 C14 C19 119.5(2) . . ?
C19 C14 P1 116.64(18) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.2(2) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C17 119.8(3) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.4(3) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.8(2) . . ?
C19 C18 H18 120.1 . . ?
C14 C19 C18 120.2(2) . . ?
C14 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C21 C20 N2 120.4(2) . . ?
C21 C20 C25 119.5(2) . . ?
C25 C20 N2 120.11(19) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 C20 121.0(2) . . ?
C22 C21 H21 119.5 . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.8(2) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 120.1 . . ?
C22 C23 C24 119.8(2) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 119.2 . . ?
C23 C24 C25 121.5(2) . . ?
C25 C24 H24 119.2 . . ?
C20 C25 P2 120.79(16) . . ?
C24 C25 P2 120.87(17) . . ?
C24 C25 C20 118.3(2) . . ?
C27 C26 P2 123.54(18) . . ?
C27 C26 C31 119.1(2) . . ?
C31 C26 P2 117.32(17) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 C26 119.7(2) . . ?
C28 C27 H27 120.2 . . ?
C27 C28 H28 119.6 . . ?
C29 C28 C27 120.9(2) . . ?
C29 C28 H28 119.6 . . ?
C28 C29 H29 120.1 . . ?
C28 C29 C30 119.8(2) . . ?
C30 C29 H29 120.1 . . ?
C29 C30 H30 120.1 . . ?
C31 C30 C29 119.8(2) . . ?
C31 C30 H30 120.1 . . ?
C26 C31 H31 119.6 . . ?
C30 C31 C26 120.7(2) . . ?
C30 C31 H31 119.6 . . ?
C33 C32 P2 117.71(18) . . ?
C33 C32 C37 119.0(2) . . ?
C37 C32 P2 123.30(19) . . ?
C32 C33 H33 119.7 . . ?
C32 C33 C34 120.6(3) . . ?
C34 C33 H33 119.7 . . ?
C33 C34 H34 120.2 . . ?
C35 C34 C33 119.7(3) . . ?
C35 C34 H34 120.2 . . ?
C34 C35 H35 119.7 . . ?
C36 C35 C34 120.6(2) . . ?
C36 C35 H35 119.7 . . ?
C35 C36 H36 119.9 . . ?
C35 C36 C37 120.3(3) . . ?
C37 C36 H36 119.9 . . ?
C32 C37 H37 120.1 . . ?
C36 C37 C32 119.8(3) . . ?
C36 C37 H37 120.1 . . ?
N3 C38 H38 118.4 . . ?
N4 C38 N3 123.2(2) . . ?
N4 C38 H38 118.4 . . ?
N3 C39 C44 121.16(19) . . ?
C40 C39 N3 120.10(19) . . ?
C40 C39 C44 118.7(2) . . ?
C39 C40 H40 119.2 . . ?
C41 C40 C39 121.6(2) . . ?
C41 C40 H40 119.2 . . ?
C40 C41 H41 120.1 . . ?
C40 C41 C42 119.9(2) . . ?
C42 C41 H41 120.1 . . ?
C41 C42 H42 120.4 . . ?
C43 C42 C41 119.3(2) . . ?
C43 C42 H42 120.4 . . ?
C42 C43 H43 119.0 . . ?
C42 C43 C44 122.1(2) . . ?
C44 C43 H43 119.0 . . ?
C39 C44 P3 119.95(16) . . ?
C43 C44 P3 121.33(16) . . ?
C43 C44 C39 118.52(19) . . ?
C46 C45 P3 118.95(16) . . ?
C46 C45 C50 119.3(2) . . ?
C50 C45 P3 121.70(16) . . ?
C45 C46 H46 120.0 . . ?
C45 C46 C47 120.1(2) . . ?
C47 C46 H46 120.0 . . ?
C46 C47 H47 119.9 . . ?
C48 C47 C46 120.3(2) . . ?
C48 C47 H47 119.9 . . ?
C47 C48 H48 120.0 . . ?
C47 C48 C49 120.1(2) . . ?
C49 C48 H48 120.0 . . ?
C48 C49 H49 119.9 . . ?
C48 C49 C50 120.2(2) . . ?
C50 C49 H49 119.9 . . ?
C45 C50 H50 119.9 . . ?
C49 C50 C45 120.1(2) . . ?
C49 C50 H50 119.9 . . ?
C52 C51 P3 116.36(17) . . ?
C56 C51 P3 123.70(17) . . ?
C56 C51 C52 119.8(2) . . ?
C51 C52 H52 119.9 . . ?
C53 C52 C51 120.2(2) . . ?
C53 C52 H52 119.9 . . ?
C52 C53 H53 120.1 . . ?
C54 C53 C52 119.9(2) . . ?
C54 C53 H53 120.1 . . ?
C53 C54 H54 120.1 . . ?
C55 C54 C53 119.8(2) . . ?
C55 C54 H54 120.1 . . ?
C54 C55 H55 119.6 . . ?
C54 C55 C56 120.7(2) . . ?
C56 C55 H55 119.6 . . ?
C51 C56 C55 119.6(2) . . ?
C51 C56 H56 120.2 . . ?
C55 C56 H56 120.2 . . ?
C58 C57 N4 123.0(2) . . ?
C58 C57 C62 118.8(2) . . ?
C62 C57 N4 118.13(19) . . ?
C57 C58 H58 119.8 . . ?
C59 C58 C57 120.4(2) . . ?
C59 C58 H58 119.8 . . ?
C58 C59 H59 119.7 . . ?
C60 C59 C58 120.6(2) . . ?
C60 C59 H59 119.7 . . ?
C59 C60 H60 120.2 . . ?
C59 C60 C61 119.6(2) . . ?
C61 C60 H60 120.2 . . ?
C60 C61 H61 119.5 . . ?
C60 C61 C62 121.1(2) . . ?
C62 C61 H61 119.5 . . ?
C57 C62 P4 115.52(16) . . ?
C61 C62 P4 124.97(18) . . ?
C61 C62 C57 119.5(2) . . ?
C64 C63 P4 121.77(19) . . ?
C64 C63 C68 119.2(2) . . ?
C68 C63 P4 119.01(18) . . ?
C63 C64 H64 119.9 . . ?
C63 C64 C65 120.2(2) . . ?
C65 C64 H64 119.9 . . ?
C64 C65 H65 120.0 . . ?
C66 C65 C64 120.0(3) . . ?
C66 C65 H65 120.0 . . ?
C65 C66 H66 119.9 . . ?
C67 C66 C65 120.1(2) . . ?
C67 C66 H66 119.9 . . ?
C66 C67 H67 120.1 . . ?
C66 C67 C68 119.9(3) . . ?
C68 C67 H67 120.1 . . ?
C63 C68 H68 119.7 . . ?
C67 C68 C63 120.5(2) . . ?
C67 C68 H68 119.7 . . ?
C70 C69 P4 123.42(18) . . ?
C74 C69 P4 117.66(17) . . ?
C74 C69 C70 118.9(2) . . ?
C69 C70 H70 120.0 . . ?
C71 C70 C69 120.0(2) . . ?
C71 C70 H70 120.0 . . ?
C70 C71 H71 119.9 . . ?
C72 C71 C70 120.2(2) . . ?
C72 C71 H71 119.9 . . ?
C71 C72 H72 119.8 . . ?
C73 C72 C71 120.4(2) . . ?
C73 C72 H72 119.8 . . ?
C72 C73 H73 120.1 . . ?
C72 C73 C74 119.9(3) . . ?
C74 C73 H73 120.1 . . ?
C69 C74 H74 119.7 . . ?
C73 C74 C69 120.6(2) . . ?
C73 C74 H74 119.7 . . ?
N5 C75 C76 178.5(3) . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
F1 P5 F1 180.0 . 2_766 ?
F2 P5 F1 89.88(9) . . ?
F2 P5 F1 90.13(9) . 2_766 ?
F2 P5 F1 90.13(9) 2_766 . ?
F2 P5 F1 89.87(9) 2_766 2_766 ?
F2 P5 F2 180.0 2_766 . ?
F3 P5 F1 90.14(9) . . ?
F3 P5 F1 89.86(9) 2_766 . ?
F3 P5 F1 89.86(9) . 2_766 ?
F3 P5 F1 90.14(9) 2_766 2_766 ?
F3 P5 F2 90.17(9) . . ?
F3 P5 F2 89.82(9) 2_766 . ?
F3 P5 F2 89.83(9) . 2_766 ?
F3 P5 F2 90.17(9) 2_766 2_766 ?
F3 P5 F3 180.0 2_766 . ?
F4 P6 F4 180.0 . 2_657 ?
F4 P6 F5 91.01(12) . . ?
F4 P6 F5 88.99(12) 2_657 . ?
F4 P6 F5 88.99(12) . 2_657 ?
F4 P6 F5 91.01(12) 2_657 2_657 ?
F5 P6 F5 180.00(17) . 2_657 ?
F6 P6 F4 90.21(14) . 2_657 ?
F6 P6 F4 90.21(14) 2_657 . ?
F6 P6 F4 89.79(14) . . ?
F6 P6 F4 89.79(14) 2_657 2_657 ?
F6 P6 F5 91.16(12) 2_657 . ?
F6 P6 F5 88.84(12) . . ?
F6 P6 F5 91.16(12) . 2_657 ?
F6 P6 F5 88.84(12) 2_657 2_657 ?
F6 P6 F6 180.0 2_657 . ?
C77 O1A C80 101.1(4) . . ?
C80 O1B C77 104.1(3) . . ?
O1A C77 H77C 109.8 . . ?
O1A C77 H77D 109.8 . . ?
O1A C77 C78 109.2(4) . . ?
O1B C77 H77A 111.1 . . ?
O1B C77 H77B 111.1 . . ?
O1B C77 C78 103.4(3) . . ?
H77A C77 H77B 109.1 . . ?
H77C C77 H77D 108.3 . . ?
C78 C77 H77A 111.1 . . ?
C78 C77 H77B 111.1 . . ?
C78 C77 H77C 109.8 . . ?
C78 C77 H77D 109.8 . . ?
C77 C78 H78A 111.1 . . ?
C77 C78 H78B 111.1 . . ?
H78A C78 H78B 109.1 . . ?
C79 C78 C77 103.1(3) . . ?
C79 C78 H78A 111.1 . . ?
C79 C78 H78B 111.1 . . ?
C78 C79 H79A 110.9 . . ?
C78 C79 H79B 110.9 . . ?
H79A C79 H79B 108.9 . . ?
C80 C79 C78 104.2(3) . . ?
C80 C79 H79A 110.9 . . ?
C80 C79 H79B 110.9 . . ?
O1A C80 H80C 111.7 . . ?
O1A C80 H80D 111.7 . . ?
O1B C80 C79 107.2(3) . . ?
O1B C80 H80A 110.3 . . ?
O1B C80 H80B 110.3 . . ?
C79 C80 O1A 100.4(3) . . ?
C79 C80 H80A 110.3 . . ?
C79 C80 H80B 110.3 . . ?
C79 C80 H80C 111.7 . . ?
C79 C80 H80D 111.7 . . ?
H80A C80 H80B 108.5 . . ?
H80C C80 H80D 109.5 . . ?
C84A O2A C81 102.9(6) . . ?
C83B O2B C84B 104.7(7) . . ?
O2A C81 H81C 109.2 . . ?
O2A C81 H81D 109.2 . . ?
O2A C81 C82 112.2(4) . . ?
H81A C81 H81B 110.3 . . ?
H81C C81 H81D 107.9 . . ?
C82 C81 H81A 112.8 . . ?
C82 C81 H81B 112.8 . . ?
C82 C81 H81C 109.2 . . ?
C82 C81 H81D 109.2 . . ?
C82 C81 C84B 94.5(4) . . ?
C84B C81 H81A 112.8 . . ?
C84B C81 H81B 112.8 . . ?
C81 C82 H82A 108.6 . . ?
C81 C82 H82B 108.6 . . ?
C81 C82 H82C 113.0 . . ?
C81 C82 H82D 113.0 . . ?
C81 C82 C83A 93.8(5) . . ?
H82A C82 H82B 107.6 . . ?
H82C C82 H82D 110.4 . . ?
C83A C82 H82C 113.0 . . ?
C83A C82 H82D 113.0 . . ?
C83B C82 C81 114.7(5) . . ?
C83B C82 H82A 108.6 . . ?
C83B C82 H82B 108.6 . . ?
C82 C83A H83A 109.3 . . ?
C82 C83A H83B 109.3 . . ?
H83A C83A H83B 107.9 . . ?
C84A C83A C82 111.7(10) . . ?
C84A C83A H83A 109.3 . . ?
C84A C83A H83B 109.3 . . ?
O2B C83B C82 101.9(7) . . ?
O2B C83B H83C 111.4 . . ?
O2B C83B H83D 111.4 . . ?
C82 C83B H83C 111.4 . . ?
C82 C83B H83D 111.4 . . ?
H83C C83B H83D 109.2 . . ?
O2A C84A C83A 107.2(9) . . ?
O2A C84A H84A 110.3 . . ?
O2A C84A H84B 110.3 . . ?
C83A C84A H84A 110.3 . . ?
C83A C84A H84B 110.3 . . ?
H84A C84A H84B 108.5 . . ?
O2B C84B C81 108.8(6) . . ?
O2B C84B H84C 109.9 . . ?
O2B C84B H84D 109.9 . . ?
C81 C84B H84C 109.9 . . ?
C81 C84B H84D 109.9 . . ?
H84C C84B H84D 108.3 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_md133
_database_code_depnum_ccdc_archive 'CCDC 2041035'
loop_
_audit_author_name
_audit_author_address
'Michael Gamer'
;Karlsruhe Institute of Technology (KIT)
Germany
;
_audit_update_record             
;
2021-07-02 deposited with the CCDC.	2021-08-25 downloaded from the CCDC.
;
_audit_creation_date             2021-03-05
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3

#==============================================================================

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C74 H58 Au2 N4 P4, C7 H8'
_chemical_formula_sum            'C81 H66 Au2 N4 P4'
_chemical_formula_weight         1613.19
_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 0.0033 0.0016 '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 -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   21.9289(4)
_cell_length_b                   26.2967(12)
_cell_length_c                   11.7368(8)
_cell_angle_alpha                90
_cell_angle_beta                 104.246(3)
_cell_angle_gamma                90
_cell_volume                     6560.0(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    26691
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.30
_cell_measurement_theta_min      1.79
_shelx_estimated_absorpt_T_max   0.841
_shelx_estimated_absorpt_T_min   0.653
_exptl_absorpt_coefficient_mu    4.615
_exptl_absorpt_correction_T_max  0.8073
_exptl_absorpt_correction_T_min  0.4365
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             3192
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
5 1 0 0.0240
-5 -1 0 0.0270
-1 -1 5 0.0660
2 1 -7 0.0350
0 -1 0 0.0230
0 1 0 0.0160

_exptl_crystal_size_max          0.101
_exptl_crystal_size_mid          0.064
_exptl_crystal_size_min          0.039
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_av_unetI/netI     0.0952
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.885
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            40288
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.885
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.585
_diffrn_reflns_theta_min         2.067
_diffrn_ambient_temperature      100
_diffrn_detector                 Pilatus200K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.885
_diffrn_measurement_details      
;
 633 frames, detector distance = 80 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Mo Genix 3D HF'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10683
_reflns_number_total             16297
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.127.0 (STOE, 2016)
;
_computing_data_reduction        
;
X-Area Integrate 1.71.0.0 (STOE, 2016)
X-Area LANA 1.70.0.0 (STOE, 2017)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.77, Darmstadt 2016
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.384
_refine_diff_density_min         -1.166
_refine_diff_density_rms         0.187
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     943
_refine_ls_number_reflns         16297
_refine_ls_number_restraints     256
_refine_ls_R_factor_all          0.1047
_refine_ls_R_factor_gt           0.0546
_refine_ls_restrained_S_all      1.026
_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)+(0.0424P)²+16.7797P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0993
_refine_ls_wR_factor_ref         0.1155
_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. Restrained distances
 C76A-C75A
 1.5 with sigma of 0.002
 C76B-C75B
 1.5 with sigma of 0.002
 P4A-C63B \\sim P4A-C69B
 with sigma of 0.002
 P4B-C63A \\sim P4B-C69A
 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
C76B \\sim C75B \\sim C77B \\sim C81B \\sim C78B \\sim C80B \\sim C79B: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C75A \\sim C76A \\sim C81A \\sim C77A \\sim C80A \\sim C78A \\sim C79A: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C70B \\sim C71B \\sim C72B \\sim C73B \\sim C74B \\sim C69B \\sim P4A \\sim
C63B \\sim C64B \\sim C65B \\sim C66B \\sim C67B \\sim C68B: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
P4B \\sim C69A \\sim C74A \\sim C73A \\sim C72A \\sim C71A \\sim C70A \\sim
C63A \\sim C68A \\sim C67A \\sim C66A \\sim C65A \\sim C64A: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
4. Others
 Sof(C63B)=Sof(C68B)=Sof(H68B)=Sof(C67B)=Sof(H67B)=Sof(C66B)=Sof(H66B)=
 Sof(C65B)=Sof(H65B)=Sof(C64B)=Sof(H64B)=Sof(C70B)=Sof(H70B)=Sof(C71B)=
 Sof(H71B)=Sof(C72B)=Sof(H72B)=Sof(C73B)=Sof(H73B)=Sof(C74B)=Sof(H74B)=
 Sof(C69B)=Sof(C75B)=Sof(H75D)=Sof(H75E)=Sof(H75F)=Sof(C76B)=Sof(C77B)=
 Sof(H77B)=Sof(C78B)=Sof(H78B)=Sof(C79B)=Sof(H79B)=Sof(C80B)=Sof(H80B)=
 Sof(C81B)=Sof(H81B)=Sof(P4A)=1-FVAR(1)
 Sof(P4B)=Sof(C68A)=Sof(H68A)=Sof(C67A)=Sof(H67A)=Sof(C66A)=Sof(H66A)=
 Sof(C65A)=Sof(H65A)=Sof(C64A)=Sof(H64A)=Sof(C63A)=Sof(C69A)=Sof(C70A)=
 Sof(H70A)=Sof(C71A)=Sof(H71A)=Sof(C72A)=Sof(H72A)=Sof(C73A)=Sof(H73A)=
 Sof(C74A)=Sof(H74A)=Sof(C75A)=Sof(H75A)=Sof(H75B)=Sof(H75C)=Sof(C76A)=
 Sof(C81A)=Sof(H81A)=Sof(C80A)=Sof(H80A)=Sof(C79A)=Sof(H79A)=Sof(C78A)=
 Sof(H78A)=Sof(C77A)=Sof(H77A)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C22(H22), C23(H23),
  C24(H24), C25(H25), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31),
 C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C41(H41), C42(H42),
  C43(H43), C44(H44), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50),
 C52(H52), C53(H53), C54(H54), C55(H55), C56(H56), C59(H59), C60(H60), C61(H61),
  C62(H62), C68B(H68B), C67B(H67B), C66B(H66B), C65B(H65B), C64B(H64B),
 C70B(H70B), C71B(H71B), C72B(H72B), C73B(H73B), C74B(H74B), C68A(H68A),
 C67A(H67A), C66A(H66A), C65A(H65A), C64A(H64A), C70A(H70A), C71A(H71A),
 C72A(H72A), C73A(H73A), C74A(H74A), C81A(H81A), C80A(H80A), C79A(H79A),
 C78A(H78A), C77A(H77A), C77B(H77B), C78B(H78B), C79B(H79B), C80B(H80B),
 C81B(H81B)
5.b Fitted hexagon refined as free rotating group:
 C63B(C68B,C67B,C66B,C65B,C64B), C70B(C71B,C72B,C73B,C74B,C69B), C68A(C67A,
 C66A,C65A,C64A,C63A), C76A(C81A,C80A,C79A,C78A,C77A), C76B(C77B,C78B,C79B,C80B,
 C81B)
5.c Idealised Me refined as rotating group:
 C75A(H75A,H75B,H75C), C75B(H75D,H75E,H75F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.27493(2) 0.38744(2) 0.63695(2) 0.02130(7) Uani 1 1 d . . . . .
Au2 Au 0.15871(2) 0.60121(2) 0.73541(2) 0.02326(7) Uani 1 1 d . . . . .
P1 P 0.36538(8) 0.39420(7) 0.79000(16) 0.0233(4) Uani 1 1 d . . . . .
P2 P 0.20023(8) 0.36001(6) 0.47685(16) 0.0184(4) Uani 1 1 d . . . . .
P3 P 0.10307(8) 0.57831(7) 0.86747(17) 0.0226(4) Uani 1 1 d . . . . .
P4B P 0.2227(4) 0.6376(5) 0.6267(7) 0.0205(12) Uani 0.594(7) 1 d D U P A 1
N1 N 0.2472(3) 0.4419(2) 0.7884(5) 0.0235(13) Uani 1 1 d . . . . .
N2 N 0.1586(2) 0.4796(2) 0.8426(5) 0.0218(13) Uani 1 1 d . . . . .
N3 N 0.1721(3) 0.5430(2) 0.5488(6) 0.0270(14) Uani 1 1 d . . . . .
N4 N 0.1443(2) 0.4589(2) 0.4812(5) 0.0200(12) Uani 1 1 d . . . . .
C1 C 0.1865(3) 0.4496(3) 0.7812(6) 0.0237(15) Uani 1 1 d . . . . .
H1 H 0.158733 0.430225 0.722208 0.028 Uiso 1 1 calc R U . . .
C2 C 0.2957(3) 0.4685(3) 0.8641(6) 0.0220(15) Uani 1 1 d . . . . .
C3 C 0.3581(3) 0.4495(3) 0.8752(6) 0.0244(15) Uani 1 1 d . . . . .
C4 C 0.4097(3) 0.4734(3) 0.9494(7) 0.0296(17) Uani 1 1 d . . . . .
H4 H 0.450850 0.460332 0.956324 0.036 Uiso 1 1 calc R U . . .
C5 C 0.4012(4) 0.5162(3) 1.0133(7) 0.0343(19) Uani 1 1 d . . . . .
H5 H 0.436443 0.532548 1.063198 0.041 Uiso 1 1 calc R U . . .
C6 C 0.3407(3) 0.5350(3) 1.0036(7) 0.0327(18) Uani 1 1 d . . . . .
H6 H 0.335126 0.563944 1.048362 0.039 Uiso 1 1 calc R U . . .
C7 C 0.2891(3) 0.5126(3) 0.9310(7) 0.0299(17) Uani 1 1 d . . . . .
H7 H 0.248548 0.526657 0.925031 0.036 Uiso 1 1 calc R U . . .
C8 C 0.3690(3) 0.3391(3) 0.8859(7) 0.0258(16) Uani 1 1 d . . . . .
C9 C 0.3538(4) 0.2919(3) 0.8360(7) 0.0347(19) Uani 1 1 d . . . . .
H9 H 0.341166 0.289050 0.752853 0.042 Uiso 1 1 calc R U . . .
C10 C 0.3567(4) 0.2485(3) 0.9040(8) 0.038(2) Uani 1 1 d . . . . .
H10 H 0.346087 0.216297 0.867700 0.046 Uiso 1 1 calc R U . . .
C11 C 0.3750(4) 0.2524(3) 1.0249(8) 0.042(2) Uani 1 1 d . . . . .
H11 H 0.378094 0.222791 1.072405 0.051 Uiso 1 1 calc R U . . .
C12 C 0.3887(4) 0.2995(3) 1.0762(8) 0.044(2) Uani 1 1 d . . . . .
H12 H 0.400374 0.302184 1.159458 0.053 Uiso 1 1 calc R U . . .
C13 C 0.3859(3) 0.3432(3) 1.0082(7) 0.0315(18) Uani 1 1 d . . . . .
H13 H 0.395302 0.375410 1.044745 0.038 Uiso 1 1 calc R U . . .
C14 C 0.4441(3) 0.3993(3) 0.7641(6) 0.0297(17) Uani 1 1 d . . . . .
C15 C 0.4891(4) 0.3624(3) 0.7968(8) 0.043(2) Uani 1 1 d . . . . .
H15 H 0.481010 0.333231 0.838490 0.051 Uiso 1 1 calc R U . . .
C16 C 0.5467(4) 0.3678(5) 0.7687(9) 0.062(3) Uani 1 1 d . . . . .
H16 H 0.577279 0.341707 0.790508 0.075 Uiso 1 1 calc R U . . .
C17 C 0.5606(4) 0.4088(5) 0.7118(8) 0.057(3) Uani 1 1 d . . . . .
H17 H 0.600666 0.412080 0.694923 0.069 Uiso 1 1 calc R U . . .
C18 C 0.5155(4) 0.4460(4) 0.6783(8) 0.048(2) Uani 1 1 d . . . . .
H18 H 0.524414 0.475278 0.637652 0.058 Uiso 1 1 calc R U . . .
C19 C 0.4578(4) 0.4411(3) 0.7032(7) 0.040(2) Uani 1 1 d . . . . .
H19 H 0.426884 0.466799 0.678346 0.048 Uiso 1 1 calc R U . . .
C20 C 0.0932(3) 0.4754(3) 0.8199(6) 0.0219(15) Uani 1 1 d . . . . .
C21 C 0.0597(3) 0.5195(3) 0.8382(6) 0.0230(15) Uani 1 1 d . . . . .
C22 C -0.0062(3) 0.5185(3) 0.8117(7) 0.0298(17) Uani 1 1 d . . . . .
H22 H -0.028672 0.548240 0.822881 0.036 Uiso 1 1 calc R U . . .
C23 C -0.0387(3) 0.4749(3) 0.7695(6) 0.0315(18) Uani 1 1 d . . . . .
H23 H -0.083412 0.474828 0.750276 0.038 Uiso 1 1 calc R U . . .
C24 C -0.0067(4) 0.4318(3) 0.7555(7) 0.0327(18) Uani 1 1 d . . . . .
H24 H -0.029335 0.401836 0.726018 0.039 Uiso 1 1 calc R U . . .
C25 C 0.0586(3) 0.4311(3) 0.7836(6) 0.0265(16) Uani 1 1 d . . . . .
H25 H 0.080105 0.400183 0.778196 0.032 Uiso 1 1 calc R U . . .
C26 C 0.0446(3) 0.6249(3) 0.8878(7) 0.0267(16) Uani 1 1 d . . . . .
C27 C 0.0249(4) 0.6267(3) 0.9894(7) 0.0352(19) Uani 1 1 d . . . . .
H27 H 0.041694 0.603587 1.051337 0.042 Uiso 1 1 calc R U . . .
C28 C -0.0200(4) 0.6627(3) 1.0026(8) 0.041(2) Uani 1 1 d . . . . .
H28 H -0.033375 0.663883 1.073560 0.050 Uiso 1 1 calc R U . . .
C29 C -0.0446(4) 0.6960(3) 0.9139(8) 0.036(2) Uani 1 1 d . . . . .
H29 H -0.075158 0.720244 0.923193 0.044 Uiso 1 1 calc R U . . .
C30 C -0.0253(3) 0.6944(3) 0.8117(7) 0.0320(18) Uani 1 1 d . . . . .
H30 H -0.042196 0.717741 0.750318 0.038 Uiso 1 1 calc R U . . .
C31 C 0.0191(3) 0.6587(3) 0.7971(7) 0.0320(18) Uani 1 1 d . . . . .
H31 H 0.031906 0.657347 0.725542 0.038 Uiso 1 1 calc R U . . .
C32 C 0.1581(3) 0.5772(3) 1.0125(6) 0.0230(15) Uani 1 1 d . . . . .
C33 C 0.2001(4) 0.6184(3) 1.0435(7) 0.0306(17) Uani 1 1 d . . . . .
H33 H 0.199623 0.645568 0.989918 0.037 Uiso 1 1 calc R U . . .
C34 C 0.2417(4) 0.6188(3) 1.1518(7) 0.0355(19) Uani 1 1 d . . . . .
H34 H 0.269621 0.646740 1.173423 0.043 Uiso 1 1 calc R U . . .
C35 C 0.2438(4) 0.5797(3) 1.2291(7) 0.0325(18) Uani 1 1 d . . . . .
H35 H 0.273378 0.580390 1.303343 0.039 Uiso 1 1 calc R U . . .
C36 C 0.2029(3) 0.5391(3) 1.1995(7) 0.0307(17) Uani 1 1 d . . . . .
H36 H 0.204409 0.511949 1.253468 0.037 Uiso 1 1 calc R U . . .
C37 C 0.1600(3) 0.5380(3) 1.0918(6) 0.0243(15) Uani 1 1 d . . . . .
H37 H 0.131621 0.510223 1.072010 0.029 Uiso 1 1 calc R U . . .
C38 C 0.1349(3) 0.5028(3) 0.5265(7) 0.0273(17) Uani 1 1 d . . . . .
H38 H 0.095641 0.506292 0.546187 0.033 Uiso 1 1 calc R U . . .
C39 C 0.0983(3) 0.4217(3) 0.4774(6) 0.0204(14) Uani 1 1 d . . . . .
C40 C 0.1188(3) 0.3708(3) 0.4800(6) 0.0207(14) Uani 1 1 d . . . . .
C41 C 0.0785(3) 0.3309(3) 0.4929(6) 0.0244(15) Uani 1 1 d . . . . .
H41 H 0.093073 0.296750 0.496283 0.029 Uiso 1 1 calc R U . . .
C42 C 0.0172(3) 0.3409(3) 0.5008(6) 0.0272(16) Uani 1 1 d . . . . .
H42 H -0.009066 0.314111 0.515227 0.033 Uiso 1 1 calc R U . . .
C43 C -0.0048(3) 0.3902(3) 0.4874(6) 0.0241(15) Uani 1 1 d . . . . .
H43 H -0.047361 0.396913 0.487107 0.029 Uiso 1 1 calc R U . . .
C44 C 0.0337(3) 0.4298(3) 0.4744(6) 0.0238(15) Uani 1 1 d . . . . .
H44 H 0.016944 0.463270 0.463198 0.029 Uiso 1 1 calc R U . . .
C45 C 0.2032(3) 0.2909(3) 0.4584(6) 0.0217(15) Uani 1 1 d . . . . .
C46 C 0.2217(3) 0.2604(3) 0.5563(6) 0.0244(15) Uani 1 1 d . . . . .
H46 H 0.235352 0.275529 0.631785 0.029 Uiso 1 1 calc R U . . .
C47 C 0.2207(3) 0.2080(3) 0.5459(7) 0.0293(17) Uani 1 1 d . . . . .
H47 H 0.233897 0.187293 0.613822 0.035 Uiso 1 1 calc R U . . .
C48 C 0.2003(3) 0.1856(3) 0.4351(7) 0.0294(17) Uani 1 1 d . . . . .
H48 H 0.199949 0.149662 0.427546 0.035 Uiso 1 1 calc R U . . .
C49 C 0.1809(3) 0.2155(3) 0.3373(7) 0.0286(17) Uani 1 1 d . . . . .
H49 H 0.166794 0.200058 0.262217 0.034 Uiso 1 1 calc R U . . .
C50 C 0.1816(3) 0.2678(3) 0.3471(6) 0.0263(16) Uani 1 1 d . . . . .
H50 H 0.167534 0.288220 0.278913 0.032 Uiso 1 1 calc R U . . .
C51 C 0.2107(3) 0.3844(2) 0.3381(6) 0.0195(14) Uani 1 1 d . . . . .
C52 C 0.1598(3) 0.3941(2) 0.2431(6) 0.0235(14) Uani 1 1 d . . . . .
H52 H 0.118186 0.389339 0.251468 0.028 Uiso 1 1 calc R U . . .
C53 C 0.1691(3) 0.4106(3) 0.1371(6) 0.0283(16) Uani 1 1 d . . . . .
H53 H 0.134071 0.416073 0.072255 0.034 Uiso 1 1 calc R U . . .
C54 C 0.2298(4) 0.4193(3) 0.1253(6) 0.0282(17) Uani 1 1 d . . . . .
H54 H 0.236239 0.431284 0.052704 0.034 Uiso 1 1 calc R U . . .
C55 C 0.2803(3) 0.4106(3) 0.2182(7) 0.0269(16) Uani 1 1 d . . . . .
H55 H 0.321743 0.416539 0.209923 0.032 Uiso 1 1 calc R U . . .
C56 C 0.2712(3) 0.3932(2) 0.3246(6) 0.0236(15) Uani 1 1 d . . . . .
H56 H 0.306451 0.387296 0.388620 0.028 Uiso 1 1 calc R U . . .
C57 C 0.2336(3) 0.5438(3) 0.5386(6) 0.0228(15) Uani 1 1 d . . . . .
C58 C 0.2676(3) 0.5899(3) 0.5765(6) 0.0245(15) Uani 1 1 d . . . . .
C59 C 0.3300(3) 0.5948(3) 0.5738(7) 0.0288(17) Uani 1 1 d . . . . .
H59 H 0.351801 0.625385 0.601146 0.035 Uiso 1 1 calc R U . . .
C60 C 0.3614(3) 0.5561(3) 0.5321(7) 0.0291(17) Uani 1 1 d . . . . .
H60 H 0.404059 0.560001 0.528979 0.035 Uiso 1 1 calc R U . . .
C61 C 0.3291(3) 0.5117(3) 0.4952(7) 0.0281(16) Uani 1 1 d . . . . .
H61 H 0.350423 0.484772 0.467368 0.034 Uiso 1 1 calc R U . . .
C62 C 0.2667(3) 0.5049(3) 0.4972(6) 0.0218(15) Uani 1 1 d . . . . .
H62 H 0.246072 0.473818 0.470412 0.026 Uiso 1 1 calc R U . . .
C63B C 0.2902(6) 0.6745(4) 0.7469(11) 0.039(3) Uani 0.406(7) 1 d DG U P A 2
C68B C 0.2949(6) 0.7270(4) 0.7387(11) 0.042(3) Uani 0.406(7) 1 d G U P A 2
H68B H 0.268015 0.744781 0.675375 0.050 Uiso 0.406(7) 1 calc R U P A 2
C67B C 0.3390(7) 0.7535(3) 0.8231(12) 0.043(3) Uani 0.406(7) 1 d G U P A 2
H67B H 0.342270 0.789425 0.817505 0.052 Uiso 0.406(7) 1 calc R U P A 2
C66B C 0.3784(6) 0.7275(5) 0.9157(11) 0.044(3) Uani 0.406(7) 1 d G U P A 2
H66B H 0.408527 0.745663 0.973422 0.052 Uiso 0.406(7) 1 calc R U P A 2
C65B C 0.3736(6) 0.6750(5) 0.9239(10) 0.044(3) Uani 0.406(7) 1 d G U P A 2
H65B H 0.400531 0.657257 0.987208 0.053 Uiso 0.406(7) 1 calc R U P A 2
C64B C 0.3295(6) 0.6485(3) 0.8395(12) 0.040(3) Uani 0.406(7) 1 d G U P A 2
H64B H 0.326277 0.612612 0.845079 0.048 Uiso 0.406(7) 1 calc R U P A 2
C70B C 0.2064(7) 0.6772(5) 0.4181(13) 0.048(3) Uani 0.406(7) 1 d G U P A 2
H70B H 0.234721 0.652174 0.403195 0.058 Uiso 0.406(7) 1 calc R U P A 2
C71B C 0.1768(8) 0.7102(6) 0.3290(11) 0.052(3) Uani 0.406(7) 1 d G U P A 2
H71B H 0.184802 0.707680 0.253312 0.062 Uiso 0.406(7) 1 calc R U P A 2
C72B C 0.1353(8) 0.7468(6) 0.3508(12) 0.048(3) Uani 0.406(7) 1 d G U P A 2
H72B H 0.115070 0.769335 0.289952 0.058 Uiso 0.406(7) 1 calc R U P A 2
C73B C 0.1236(9) 0.7505(7) 0.4616(14) 0.043(3) Uani 0.406(7) 1 d G U P A 2
H73B H 0.095255 0.775484 0.476473 0.052 Uiso 0.406(7) 1 calc R U P A 2
C74B C 0.1532(10) 0.7175(7) 0.5506(11) 0.040(3) Uani 0.406(7) 1 d G U P A 2
H74B H 0.145173 0.719979 0.626357 0.048 Uiso 0.406(7) 1 calc R U P A 2
C69B C 0.1946(8) 0.6809(6) 0.5289(11) 0.041(3) Uani 0.406(7) 1 d DG U P A 2
C68A C 0.3008(5) 0.7219(4) 0.6463(6) 0.044(2) Uani 0.594(7) 1 d G U P A 1
H68A H 0.289481 0.722859 0.562837 0.052 Uiso 0.594(7) 1 calc R U P A 1
C67A C 0.3411(5) 0.7585(3) 0.7093(8) 0.050(3) Uani 0.594(7) 1 d G U P A 1
H67A H 0.357265 0.784508 0.668849 0.061 Uiso 0.594(7) 1 calc R U P A 1
C66A C 0.3576(4) 0.7571(3) 0.8314(8) 0.055(3) Uani 0.594(7) 1 d G U P A 1
H66A H 0.385120 0.782091 0.874465 0.066 Uiso 0.594(7) 1 calc R U P A 1
C65A C 0.3339(5) 0.7190(4) 0.8906(6) 0.053(3) Uani 0.594(7) 1 d G U P A 1
H65A H 0.345191 0.718024 0.974071 0.064 Uiso 0.594(7) 1 calc R U P A 1
C64A C 0.2936(5) 0.6824(3) 0.8276(8) 0.048(2) Uani 0.594(7) 1 d G U P A 1
H64A H 0.277407 0.656374 0.868061 0.058 Uiso 0.594(7) 1 calc R U P A 1
C63A C 0.2771(4) 0.6838(3) 0.7055(8) 0.036(2) Uani 0.594(7) 1 d DG U P A 1
C69A C 0.1772(6) 0.6729(5) 0.5046(10) 0.0260(19) Uani 0.594(7) 1 d D U P A 1
C70A C 0.1489(7) 0.7190(6) 0.5193(13) 0.028(2) Uani 0.594(7) 1 d . U P A 1
H70A H 0.153263 0.731913 0.596536 0.034 Uiso 0.594(7) 1 calc R U P A 1
C71A C 0.1155(7) 0.7457(6) 0.4275(13) 0.031(2) Uani 0.594(7) 1 d . U P A 1
H71A H 0.099419 0.778164 0.440567 0.037 Uiso 0.594(7) 1 calc R U P A 1
C72A C 0.1039(6) 0.7267(5) 0.3127(12) 0.035(2) Uani 0.594(7) 1 d . U P A 1
H72A H 0.079416 0.745535 0.248583 0.041 Uiso 0.594(7) 1 calc R U P A 1
C73A C 0.1285(6) 0.6807(5) 0.2948(12) 0.035(2) Uani 0.594(7) 1 d . U P A 1
H73A H 0.120277 0.667235 0.217412 0.042 Uiso 0.594(7) 1 calc R U P A 1
C74A C 0.1645(6) 0.6536(5) 0.3856(11) 0.030(2) Uani 0.594(7) 1 d . U P A 1
H74A H 0.181539 0.621732 0.370750 0.036 Uiso 0.594(7) 1 calc R U P A 1
C75A C 0.4529(8) 0.6249(7) 0.8430(12) 0.066(5) Uani 0.594(7) 1 d D U P A 1
H75A H 0.483811 0.628877 0.918503 0.099 Uiso 0.594(7) 1 calc R U P A 1
H75B H 0.431483 0.592080 0.841385 0.099 Uiso 0.594(7) 1 calc R U P A 1
H75C H 0.421885 0.652417 0.833163 0.099 Uiso 0.594(7) 1 calc R U P A 1
C76A C 0.4857(4) 0.6269(4) 0.7450(8) 0.035(3) Uani 0.594(7) 1 d DG U P A 1
C81A C 0.5241(4) 0.5868(3) 0.7292(8) 0.036(3) Uani 0.594(7) 1 d G U P A 1
H81A H 0.529762 0.558378 0.780718 0.043 Uiso 0.594(7) 1 calc R U P A 1
C80A C 0.5543(5) 0.5883(4) 0.6381(10) 0.043(3) Uani 0.594(7) 1 d G U P A 1
H80A H 0.580569 0.560931 0.627298 0.052 Uiso 0.594(7) 1 calc R U P A 1
C79A C 0.5461(6) 0.6299(5) 0.5628(9) 0.050(3) Uani 0.594(7) 1 d G U P A 1
H79A H 0.566681 0.630949 0.500472 0.060 Uiso 0.594(7) 1 calc R U P A 1
C78A C 0.5076(6) 0.6700(4) 0.5786(10) 0.051(3) Uani 0.594(7) 1 d G U P A 1
H78A H 0.501986 0.698415 0.527066 0.062 Uiso 0.594(7) 1 calc R U P A 1
C77A C 0.4774(5) 0.6685(3) 0.6697(9) 0.045(3) Uani 0.594(7) 1 d G U P A 1
H77A H 0.451179 0.695863 0.680485 0.054 Uiso 0.594(7) 1 calc R U P A 1
C75B C 0.4787(16) 0.5878(14) 0.812(2) 0.114(10) Uani 0.406(7) 1 d D U P A 2
H75D H 0.496533 0.553731 0.810313 0.171 Uiso 0.406(7) 1 calc R U P A 2
H75E H 0.432762 0.585372 0.796135 0.171 Uiso 0.406(7) 1 calc R U P A 2
H75F H 0.495348 0.603097 0.889478 0.171 Uiso 0.406(7) 1 calc R U P A 2
C76B C 0.4961(13) 0.6203(10) 0.7197(19) 0.102(7) Uani 0.406(7) 1 d DG U P A 2
C77B C 0.5301(12) 0.6099(9) 0.637(2) 0.104(7) Uani 0.406(7) 1 d G U P A 2
H77B H 0.550587 0.578014 0.637796 0.125 Uiso 0.406(7) 1 calc R U P A 2
C78B C 0.5341(12) 0.6461(12) 0.553(2) 0.104(8) Uani 0.406(7) 1 d G U P A 2
H78B H 0.557354 0.639014 0.496271 0.124 Uiso 0.406(7) 1 calc R U P A 2
C79B C 0.5041(13) 0.6928(10) 0.552(2) 0.108(7) Uani 0.406(7) 1 d G U P A 2
H79B H 0.506886 0.717536 0.494155 0.130 Uiso 0.406(7) 1 calc R U P A 2
C80B C 0.4701(11) 0.7032(9) 0.634(2) 0.103(7) Uani 0.406(7) 1 d G U P A 2
H80B H 0.449651 0.735058 0.633564 0.124 Uiso 0.406(7) 1 calc R U P A 2
C81B C 0.4661(11) 0.6669(11) 0.7185(18) 0.101(7) Uani 0.406(7) 1 d G U P A 2
H81B H 0.442884 0.674059 0.775091 0.121 Uiso 0.406(7) 1 calc R U P A 2
P4A P 0.2290(7) 0.6375(9) 0.6484(11) 0.035(2) Uani 0.406(7) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 P1 2.3322(18) . ?
Au1 P2 2.2846(17) . ?
Au2 P3 2.2768(18) . ?
Au2 P4B 2.323(10) . ?
Au2 P4A 2.26(2) . ?
P1 C3 1.794(7) . ?
P1 C8 1.823(7) . ?
P1 C14 1.830(7) . ?
P2 C40 1.818(7) . ?
P2 C45 1.833(7) . ?
P2 C51 1.817(7) . ?
P3 C21 1.803(7) . ?
P3 C26 1.832(7) . ?
P3 C32 1.828(7) . ?
P4B C58 1.782(15) . ?
P4B C63A 1.792(10) . ?
P4B C69A 1.792(10) . ?
N1 C1 1.326(8) . ?
N1 C2 1.396(8) . ?
N2 C1 1.316(8) . ?
N2 C20 1.398(8) . ?
N3 C38 1.321(8) . ?
N3 C57 1.384(8) . ?
N4 C38 1.309(8) . ?
N4 C39 1.397(8) . ?
C1 H1 0.9500 . ?
C2 C3 1.431(9) . ?
C2 C7 1.429(9) . ?
C3 C4 1.396(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.390(10) . ?
C5 H5 0.9500 . ?
C5 C6 1.394(10) . ?
C6 H6 0.9500 . ?
C6 C7 1.370(10) . ?
C7 H7 0.9500 . ?
C8 C9 1.378(10) . ?
C8 C13 1.396(10) . ?
C9 H9 0.9500 . ?
C9 C10 1.386(10) . ?
C10 H10 0.9500 . ?
C10 C11 1.380(12) . ?
C11 H11 0.9500 . ?
C11 C12 1.378(12) . ?
C12 H12 0.9500 . ?
C12 C13 1.391(11) . ?
C13 H13 0.9500 . ?
C14 C15 1.372(10) . ?
C14 C19 1.383(11) . ?
C15 H15 0.9500 . ?
C15 C16 1.389(12) . ?
C16 H16 0.9500 . ?
C16 C17 1.342(14) . ?
C17 H17 0.9500 . ?
C17 C18 1.378(13) . ?
C18 H18 0.9500 . ?
C18 C19 1.374(11) . ?
C19 H19 0.9500 . ?
C20 C21 1.417(9) . ?
C20 C25 1.397(9) . ?
C21 C22 1.403(9) . ?
C22 H22 0.9500 . ?
C22 C23 1.376(10) . ?
C23 H23 0.9500 . ?
C23 C24 1.366(10) . ?
C24 H24 0.9500 . ?
C24 C25 1.388(10) . ?
C25 H25 0.9500 . ?
C26 C27 1.365(10) . ?
C26 C31 1.393(10) . ?
C27 H27 0.9500 . ?
C27 C28 1.400(10) . ?
C28 H28 0.9500 . ?
C28 C29 1.366(11) . ?
C29 H29 0.9500 . ?
C29 C30 1.368(11) . ?
C30 H30 0.9500 . ?
C30 C31 1.392(10) . ?
C31 H31 0.9500 . ?
C32 C33 1.410(10) . ?
C32 C37 1.384(9) . ?
C33 H33 0.9500 . ?
C33 C34 1.370(10) . ?
C34 H34 0.9500 . ?
C34 C35 1.364(11) . ?
C35 H35 0.9500 . ?
C35 C36 1.382(10) . ?
C36 H36 0.9500 . ?
C36 C37 1.378(10) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C40 1.410(9) . ?
C39 C44 1.424(9) . ?
C40 C41 1.404(9) . ?
C41 H41 0.9500 . ?
C41 C42 1.395(9) . ?
C42 H42 0.9500 . ?
C42 C43 1.379(10) . ?
C43 H43 0.9500 . ?
C43 C44 1.372(9) . ?
C44 H44 0.9500 . ?
C45 C46 1.379(9) . ?
C45 C50 1.413(10) . ?
C46 H46 0.9500 . ?
C46 C47 1.383(9) . ?
C47 H47 0.9500 . ?
C47 C48 1.397(10) . ?
C48 H48 0.9500 . ?
C48 C49 1.368(10) . ?
C49 H49 0.9500 . ?
C49 C50 1.380(10) . ?
C50 H50 0.9500 . ?
C51 C52 1.393(9) . ?
C51 C56 1.394(9) . ?
C52 H52 0.9500 . ?
C52 C53 1.379(10) . ?
C53 H53 0.9500 . ?
C53 C54 1.391(10) . ?
C54 H54 0.9500 . ?
C54 C55 1.368(10) . ?
C55 H55 0.9500 . ?
C55 C56 1.390(10) . ?
C56 H56 0.9500 . ?
C57 C58 1.435(9) . ?
C57 C62 1.407(9) . ?
C58 C59 1.383(9) . ?
C58 P4A 1.83(2) . ?
C59 H59 0.9500 . ?
C59 C60 1.384(10) . ?
C60 H60 0.9500 . ?
C60 C61 1.379(10) . ?
C61 H61 0.9500 . ?
C61 C62 1.387(9) . ?
C62 H62 0.9500 . ?
C63B C68B 1.3900 . ?
C63B C64B 1.3900 . ?
C63B P4A 1.821(15) . ?
C68B H68B 0.9500 . ?
C68B C67B 1.3900 . ?
C67B H67B 0.9500 . ?
C67B C66B 1.3900 . ?
C66B H66B 0.9500 . ?
C66B C65B 1.3900 . ?
C65B H65B 0.9500 . ?
C65B C64B 1.3900 . ?
C64B H64B 0.9500 . ?
C70B H70B 0.9500 . ?
C70B C71B 1.3900 . ?
C70B C69B 1.3900 . ?
C71B H71B 0.9500 . ?
C71B C72B 1.3900 . ?
C72B H72B 0.9500 . ?
C72B C73B 1.3900 . ?
C73B H73B 0.9500 . ?
C73B C74B 1.3900 . ?
C74B H74B 0.9500 . ?
C74B C69B 1.3900 . ?
C69B P4A 1.821(15) . ?
C68A H68A 0.9500 . ?
C68A C67A 1.3900 . ?
C68A C63A 1.3900 . ?
C67A H67A 0.9500 . ?
C67A C66A 1.3900 . ?
C66A H66A 0.9500 . ?
C66A C65A 1.3900 . ?
C65A H65A 0.9500 . ?
C65A C64A 1.3900 . ?
C64A H64A 0.9500 . ?
C64A C63A 1.3900 . ?
C69A C70A 1.392(17) . ?
C69A C74A 1.447(17) . ?
C70A H70A 0.9500 . ?
C70A C71A 1.343(18) . ?
C71A H71A 0.9500 . ?
C71A C72A 1.400(19) . ?
C72A H72A 0.9500 . ?
C72A C73A 1.361(18) . ?
C73A H73A 0.9500 . ?
C73A C74A 1.362(17) . ?
C74A H74A 0.9500 . ?
C75A H75A 0.9800 . ?
C75A H75B 0.9800 . ?
C75A H75C 0.9800 . ?
C75A C76A 1.500(2) . ?
C76A C81A 1.3900 . ?
C76A C77A 1.3900 . ?
C81A H81A 0.9500 . ?
C81A C80A 1.3900 . ?
C80A H80A 0.9500 . ?
C80A C79A 1.3900 . ?
C79A H79A 0.9500 . ?
C79A C78A 1.3900 . ?
C78A H78A 0.9500 . ?
C78A C77A 1.3900 . ?
C77A H77A 0.9500 . ?
C75B H75D 0.9800 . ?
C75B H75E 0.9800 . ?
C75B H75F 0.9800 . ?
C75B C76B 1.500(2) . ?
C76B C77B 1.3900 . ?
C76B C81B 1.3900 . ?
C77B H77B 0.9500 . ?
C77B C78B 1.3900 . ?
C78B H78B 0.9500 . ?
C78B C79B 1.3900 . ?
C79B H79B 0.9500 . ?
C79B C80B 1.3900 . ?
C80B H80B 0.9500 . ?
C80B C81B 1.3900 . ?
C81B H81B 0.9500 . ?

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
P2 Au1 P1 163.60(6) . . ?
P3 Au2 P4B 168.6(3) . . ?
P4A Au2 P3 163.5(4) . . ?
C3 P1 Au1 108.4(2) . . ?
C3 P1 C8 107.2(3) . . ?
C3 P1 C14 104.5(3) . . ?
C8 P1 Au1 108.3(2) . . ?
C8 P1 C14 105.2(3) . . ?
C14 P1 Au1 122.4(2) . . ?
C40 P2 Au1 116.3(2) . . ?
C40 P2 C45 102.8(3) . . ?
C45 P2 Au1 111.8(2) . . ?
C51 P2 Au1 113.8(2) . . ?
C51 P2 C40 107.7(3) . . ?
C51 P2 C45 103.2(3) . . ?
C21 P3 Au2 116.3(2) . . ?
C21 P3 C26 104.2(3) . . ?
C21 P3 C32 111.1(3) . . ?
C26 P3 Au2 114.9(2) . . ?
C32 P3 Au2 107.2(2) . . ?
C32 P3 C26 102.2(3) . . ?
C58 P4B Au2 110.4(6) . . ?
C58 P4B C63A 107.3(6) . . ?
C58 P4B C69A 110.2(6) . . ?
C63A P4B Au2 114.3(5) . . ?
C63A P4B C69A 103.3(8) . . ?
C69A P4B Au2 111.1(5) . . ?
C1 N1 C2 124.1(6) . . ?
C1 N2 C20 116.3(6) . . ?
C38 N3 C57 124.1(6) . . ?
C38 N4 C39 116.5(6) . . ?
N1 C1 H1 114.7 . . ?
N2 C1 N1 130.5(7) . . ?
N2 C1 H1 114.7 . . ?
N1 C2 C3 116.5(6) . . ?
N1 C2 C7 126.3(6) . . ?
C7 C2 C3 117.2(6) . . ?
C2 C3 P1 116.5(5) . . ?
C4 C3 P1 122.9(5) . . ?
C4 C3 C2 120.6(6) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.4(7) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.6(7) . . ?
C6 C5 H5 120.2 . . ?
C5 C6 H6 119.3 . . ?
C7 C6 C5 121.5(7) . . ?
C7 C6 H6 119.3 . . ?
C2 C7 H7 119.6 . . ?
C6 C7 C2 120.7(7) . . ?
C6 C7 H7 119.6 . . ?
C9 C8 P1 118.9(6) . . ?
C9 C8 C13 118.7(7) . . ?
C13 C8 P1 122.4(6) . . ?
C8 C9 H9 119.1 . . ?
C8 C9 C10 121.8(8) . . ?
C10 C9 H9 119.1 . . ?
C9 C10 H10 120.3 . . ?
C11 C10 C9 119.4(8) . . ?
C11 C10 H10 120.3 . . ?
C10 C11 H11 120.2 . . ?
C12 C11 C10 119.6(8) . . ?
C12 C11 H11 120.2 . . ?
C11 C12 H12 119.4 . . ?
C11 C12 C13 121.2(8) . . ?
C13 C12 H12 119.4 . . ?
C8 C13 H13 120.3 . . ?
C12 C13 C8 119.4(7) . . ?
C12 C13 H13 120.3 . . ?
C15 C14 P1 123.0(6) . . ?
C15 C14 C19 118.3(7) . . ?
C19 C14 P1 118.6(6) . . ?
C14 C15 H15 120.2 . . ?
C14 C15 C16 119.7(9) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 H16 118.9 . . ?
C17 C16 C15 122.2(10) . . ?
C17 C16 H16 118.9 . . ?
C16 C17 H17 120.8 . . ?
C16 C17 C18 118.5(8) . . ?
C18 C17 H17 120.8 . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.5(9) . . ?
C19 C18 H18 119.8 . . ?
C14 C19 H19 119.6 . . ?
C18 C19 C14 120.9(9) . . ?
C18 C19 H19 119.6 . . ?
N2 C20 C21 116.9(6) . . ?
C25 C20 N2 125.3(6) . . ?
C25 C20 C21 117.8(6) . . ?
C20 C21 P3 117.5(5) . . ?
C22 C21 P3 121.6(5) . . ?
C22 C21 C20 119.7(7) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.7(7) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 119.9(7) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 119.6 . . ?
C23 C24 C25 120.9(7) . . ?
C25 C24 H24 119.6 . . ?
C20 C25 H25 119.6 . . ?
C24 C25 C20 120.8(7) . . ?
C24 C25 H25 119.6 . . ?
C27 C26 P3 121.3(6) . . ?
C27 C26 C31 119.5(7) . . ?
C31 C26 P3 119.3(6) . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 120.1(8) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.4(8) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 120.1 . . ?
C28 C29 C30 119.9(7) . . ?
C30 C29 H29 120.1 . . ?
C29 C30 H30 119.8 . . ?
C29 C30 C31 120.4(7) . . ?
C31 C30 H30 119.8 . . ?
C26 C31 H31 120.1 . . ?
C30 C31 C26 119.8(7) . . ?
C30 C31 H31 120.1 . . ?
C33 C32 P3 117.9(5) . . ?
C37 C32 P3 122.8(5) . . ?
C37 C32 C33 119.3(7) . . ?
C32 C33 H33 120.4 . . ?
C34 C33 C32 119.3(7) . . ?
C34 C33 H33 120.4 . . ?
C33 C34 H34 119.4 . . ?
C35 C34 C33 121.1(7) . . ?
C35 C34 H34 119.4 . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 120.1(8) . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 119.9 . . ?
C37 C36 C35 120.1(7) . . ?
C37 C36 H36 119.9 . . ?
C32 C37 H37 120.0 . . ?
C36 C37 C32 120.1(7) . . ?
C36 C37 H37 120.0 . . ?
N3 C38 H38 115.2 . . ?
N4 C38 N3 129.6(6) . . ?
N4 C38 H38 115.2 . . ?
N4 C39 C40 116.1(6) . . ?
N4 C39 C44 127.0(6) . . ?
C40 C39 C44 116.9(6) . . ?
C39 C40 P2 117.2(5) . . ?
C41 C40 P2 122.2(5) . . ?
C41 C40 C39 120.4(6) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 C40 120.5(6) . . ?
C42 C41 H41 119.7 . . ?
C41 C42 H42 120.5 . . ?
C43 C42 C41 119.0(6) . . ?
C43 C42 H42 120.5 . . ?
C42 C43 H43 119.3 . . ?
C44 C43 C42 121.4(6) . . ?
C44 C43 H43 119.3 . . ?
C39 C44 H44 119.4 . . ?
C43 C44 C39 121.2(6) . . ?
C43 C44 H44 119.4 . . ?
C46 C45 P2 119.4(5) . . ?
C46 C45 C50 118.8(6) . . ?
C50 C45 P2 121.5(5) . . ?
C45 C46 H46 119.6 . . ?
C45 C46 C47 120.8(7) . . ?
C47 C46 H46 119.6 . . ?
C46 C47 H47 120.1 . . ?
C46 C47 C48 119.7(7) . . ?
C48 C47 H47 120.1 . . ?
C47 C48 H48 119.9 . . ?
C49 C48 C47 120.1(7) . . ?
C49 C48 H48 119.9 . . ?
C48 C49 H49 119.8 . . ?
C48 C49 C50 120.5(7) . . ?
C50 C49 H49 119.8 . . ?
C45 C50 H50 120.0 . . ?
C49 C50 C45 120.0(7) . . ?
C49 C50 H50 120.0 . . ?
C52 C51 P2 122.0(5) . . ?
C52 C51 C56 118.4(6) . . ?
C56 C51 P2 119.6(5) . . ?
C51 C52 H52 119.6 . . ?
C53 C52 C51 120.8(6) . . ?
C53 C52 H52 119.6 . . ?
C52 C53 H53 120.0 . . ?
C52 C53 C54 120.0(7) . . ?
C54 C53 H53 120.0 . . ?
C53 C54 H54 120.0 . . ?
C55 C54 C53 119.9(7) . . ?
C55 C54 H54 120.0 . . ?
C54 C55 H55 119.9 . . ?
C54 C55 C56 120.2(7) . . ?
C56 C55 H55 119.9 . . ?
C51 C56 H56 119.7 . . ?
C55 C56 C51 120.6(7) . . ?
C55 C56 H56 119.7 . . ?
N3 C57 C58 115.4(6) . . ?
N3 C57 C62 128.0(6) . . ?
C62 C57 C58 116.6(6) . . ?
C57 C58 P4B 114.2(6) . . ?
C57 C58 P4A 117.2(8) . . ?
C59 C58 P4B 124.9(6) . . ?
C59 C58 C57 120.9(6) . . ?
C59 C58 P4A 121.2(8) . . ?
C58 C59 H59 119.3 . . ?
C58 C59 C60 121.4(7) . . ?
C60 C59 H59 119.3 . . ?
C59 C60 H60 120.9 . . ?
C61 C60 C59 118.1(6) . . ?
C61 C60 H60 120.9 . . ?
C60 C61 H61 118.8 . . ?
C60 C61 C62 122.5(7) . . ?
C62 C61 H61 118.8 . . ?
C57 C62 H62 119.7 . . ?
C61 C62 C57 120.5(6) . . ?
C61 C62 H62 119.7 . . ?
C68B C63B C64B 120.0 . . ?
C68B C63B P4A 122.9(9) . . ?
C64B C63B P4A 116.9(9) . . ?
C63B C68B H68B 120.0 . . ?
C63B C68B C67B 120.0 . . ?
C67B C68B H68B 120.0 . . ?
C68B C67B H67B 120.0 . . ?
C66B C67B C68B 120.0 . . ?
C66B C67B H67B 120.0 . . ?
C67B C66B H66B 120.0 . . ?
C67B C66B C65B 120.0 . . ?
C65B C66B H66B 120.0 . . ?
C66B C65B H65B 120.0 . . ?
C64B C65B C66B 120.0 . . ?
C64B C65B H65B 120.0 . . ?
C63B C64B H64B 120.0 . . ?
C65B C64B C63B 120.0 . . ?
C65B C64B H64B 120.0 . . ?
C71B C70B H70B 120.0 . . ?
C71B C70B C69B 120.0 . . ?
C69B C70B H70B 120.0 . . ?
C70B C71B H71B 120.0 . . ?
C72B C71B C70B 120.0 . . ?
C72B C71B H71B 120.0 . . ?
C71B C72B H72B 120.0 . . ?
C71B C72B C73B 120.0 . . ?
C73B C72B H72B 120.0 . . ?
C72B C73B H73B 120.0 . . ?
C72B C73B C74B 120.0 . . ?
C74B C73B H73B 120.0 . . ?
C73B C74B H74B 120.0 . . ?
C73B C74B C69B 120.0 . . ?
C69B C74B H74B 120.0 . . ?
C70B C69B P4A 122.7(11) . . ?
C74B C69B C70B 120.0 . . ?
C74B C69B P4A 117.2(11) . . ?
C67A C68A H68A 120.0 . . ?
C67A C68A C63A 120.0 . . ?
C63A C68A H68A 120.0 . . ?
C68A C67A H67A 120.0 . . ?
C68A C67A C66A 120.0 . . ?
C66A C67A H67A 120.0 . . ?
C67A C66A H66A 120.0 . . ?
C65A C66A C67A 120.0 . . ?
C65A C66A H66A 120.0 . . ?
C66A C65A H65A 120.0 . . ?
C64A C65A C66A 120.0 . . ?
C64A C65A H65A 120.0 . . ?
C65A C64A H64A 120.0 . . ?
C65A C64A C63A 120.0 . . ?
C63A C64A H64A 120.0 . . ?
C68A C63A P4B 120.9(6) . . ?
C64A C63A P4B 119.0(6) . . ?
C64A C63A C68A 120.0 . . ?
C70A C69A P4B 122.0(10) . . ?
C70A C69A C74A 116.2(10) . . ?
C74A C69A P4B 121.8(10) . . ?
C69A C70A H70A 119.1 . . ?
C71A C70A C69A 121.8(13) . . ?
C71A C70A H70A 119.1 . . ?
C70A C71A H71A 119.4 . . ?
C70A C71A C72A 121.3(13) . . ?
C72A C71A H71A 119.4 . . ?
C71A C72A H72A 120.6 . . ?
C73A C72A C71A 118.8(13) . . ?
C73A C72A H72A 120.6 . . ?
C72A C73A H73A 119.3 . . ?
C72A C73A C74A 121.3(13) . . ?
C74A C73A H73A 119.3 . . ?
C69A C74A H74A 119.8 . . ?
C73A C74A C69A 120.5(12) . . ?
C73A C74A H74A 119.8 . . ?
H75A C75A H75B 109.5 . . ?
H75A C75A H75C 109.5 . . ?
H75B C75A H75C 109.5 . . ?
C76A C75A H75A 109.5 . . ?
C76A C75A H75B 109.5 . . ?
C76A C75A H75C 109.5 . . ?
C81A C76A C75A 119.8(10) . . ?
C81A C76A C77A 120.0 . . ?
C77A C76A C75A 120.2(10) . . ?
C76A C81A H81A 120.0 . . ?
C80A C81A C76A 120.0 . . ?
C80A C81A H81A 120.0 . . ?
C81A C80A H80A 120.0 . . ?
C79A C80A C81A 120.0 . . ?
C79A C80A H80A 120.0 . . ?
C80A C79A H79A 120.0 . . ?
C80A C79A C78A 120.0 . . ?
C78A C79A H79A 120.0 . . ?
C79A C78A H78A 120.0 . . ?
C77A C78A C79A 120.0 . . ?
C77A C78A H78A 120.0 . . ?
C76A C77A H77A 120.0 . . ?
C78A C77A C76A 120.0 . . ?
C78A C77A H77A 120.0 . . ?
H75D C75B H75E 109.5 . . ?
H75D C75B H75F 109.5 . . ?
H75E C75B H75F 109.5 . . ?
C76B C75B H75D 109.5 . . ?
C76B C75B H75E 109.5 . . ?
C76B C75B H75F 109.5 . . ?
C77B C76B C75B 132(3) . . ?
C77B C76B C81B 120.0 . . ?
C81B C76B C75B 108(3) . . ?
C76B C77B H77B 120.0 . . ?
C78B C77B C76B 120.0 . . ?
C78B C77B H77B 120.0 . . ?
C77B C78B H78B 120.0 . . ?
C79B C78B C77B 120.0 . . ?
C79B C78B H78B 120.0 . . ?
C78B C79B H79B 120.0 . . ?
C80B C79B C78B 120.0 . . ?
C80B C79B H79B 120.0 . . ?
C79B C80B H80B 120.0 . . ?
C81B C80B C79B 120.0 . . ?
C81B C80B H80B 120.0 . . ?
C76B C81B H81B 120.0 . . ?
C80B C81B C76B 120.0 . . ?
C80B C81B H81B 120.0 . . ?
C58 P4A Au2 111.3(10) . . ?
C63B P4A Au2 114.6(9) . . ?
C63B P4A C58 107.9(10) . . ?
C69B P4A Au2 114.4(9) . . ?
C69B P4A C58 102.9(9) . . ?
C69B P4A C63B 104.8(13) . . ?

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
Au1 P1 C3 C2 20.3(6) . . . . ?
Au1 P1 C3 C4 -160.0(6) . . . . ?
Au1 P1 C8 C9 42.0(6) . . . . ?
Au1 P1 C8 C13 -137.4(6) . . . . ?
Au1 P1 C14 C15 -114.0(7) . . . . ?
Au1 P1 C14 C19 62.6(7) . . . . ?
Au1 P2 C40 C39 66.0(6) . . . . ?
Au1 P2 C40 C41 -109.5(6) . . . . ?
Au1 P2 C45 C46 31.8(6) . . . . ?
Au1 P2 C45 C50 -154.1(5) . . . . ?
Au1 P2 C51 C52 -147.9(5) . . . . ?
Au1 P2 C51 C56 32.9(6) . . . . ?
Au2 P3 C21 C20 53.2(6) . . . . ?
Au2 P3 C21 C22 -114.6(6) . . . . ?
Au2 P3 C26 C27 -155.3(6) . . . . ?
Au2 P3 C26 C31 25.6(7) . . . . ?
Au2 P3 C32 C33 45.5(6) . . . . ?
Au2 P3 C32 C37 -134.5(5) . . . . ?
Au2 P4B C58 C57 39.5(6) . . . . ?
Au2 P4B C58 C59 -139.8(6) . . . . ?
Au2 P4B C63A C68A -155.3(5) . . . . ?
Au2 P4B C63A C64A 22.3(9) . . . . ?
Au2 P4B C69A C70A 71.7(13) . . . . ?
Au2 P4B C69A C74A -104.5(11) . . . . ?
P1 C3 C4 C5 179.9(6) . . . . ?
P1 C8 C9 C10 178.9(6) . . . . ?
P1 C8 C13 C12 -178.8(6) . . . . ?
P1 C14 C15 C16 176.7(7) . . . . ?
P1 C14 C19 C18 -178.0(6) . . . . ?
P2 C40 C41 C42 176.8(5) . . . . ?
P2 C45 C46 C47 175.9(5) . . . . ?
P2 C45 C50 C49 -176.0(5) . . . . ?
P2 C51 C52 C53 -177.3(5) . . . . ?
P2 C51 C56 C55 178.3(5) . . . . ?
P3 C21 C22 C23 168.5(6) . . . . ?
P3 C26 C27 C28 -179.8(6) . . . . ?
P3 C26 C31 C30 -179.8(5) . . . . ?
P3 C32 C33 C34 179.7(6) . . . . ?
P3 C32 C37 C36 179.5(5) . . . . ?
P4B C58 C59 C60 -179.2(7) . . . . ?
P4B C69A C70A C71A 179.0(11) . . . . ?
P4B C69A C74A C73A 178.4(10) . . . . ?
N1 C2 C3 P1 0.1(8) . . . . ?
N1 C2 C3 C4 -179.7(7) . . . . ?
N1 C2 C7 C6 179.2(7) . . . . ?
N2 C20 C21 P3 8.9(8) . . . . ?
N2 C20 C21 C22 176.9(6) . . . . ?
N2 C20 C25 C24 -175.5(7) . . . . ?
N3 C57 C58 P4B -1.1(9) . . . . ?
N3 C57 C58 C59 178.2(7) . . . . ?
N3 C57 C58 P4A 7.2(9) . . . . ?
N3 C57 C62 C61 -178.6(7) . . . . ?
N4 C39 C40 P2 -4.5(8) . . . . ?
N4 C39 C40 C41 171.2(6) . . . . ?
N4 C39 C44 C43 -170.7(7) . . . . ?
C1 N1 C2 C3 169.5(6) . . . . ?
C1 N1 C2 C7 -10.7(11) . . . . ?
C1 N2 C20 C21 -151.3(6) . . . . ?
C1 N2 C20 C25 30.4(10) . . . . ?
C2 N1 C1 N2 -3.8(12) . . . . ?
C2 C3 C4 C5 -0.3(11) . . . . ?
C3 P1 C8 C9 158.7(6) . . . . ?
C3 P1 C8 C13 -20.6(7) . . . . ?
C3 P1 C14 C15 122.7(7) . . . . ?
C3 P1 C14 C19 -60.8(7) . . . . ?
C3 C2 C7 C6 -0.9(11) . . . . ?
C3 C4 C5 C6 0.5(12) . . . . ?
C4 C5 C6 C7 -1.0(12) . . . . ?
C5 C6 C7 C2 1.2(12) . . . . ?
C7 C2 C3 P1 -179.7(5) . . . . ?
C7 C2 C3 C4 0.5(10) . . . . ?
C8 P1 C3 C2 -96.4(6) . . . . ?
C8 P1 C3 C4 83.3(7) . . . . ?
C8 P1 C14 C15 10.0(8) . . . . ?
C8 P1 C14 C19 -173.5(6) . . . . ?
C8 C9 C10 C11 0.1(12) . . . . ?
C9 C8 C13 C12 1.8(11) . . . . ?
C9 C10 C11 C12 1.5(12) . . . . ?
C10 C11 C12 C13 -1.5(13) . . . . ?
C11 C12 C13 C8 -0.2(12) . . . . ?
C13 C8 C9 C10 -1.7(11) . . . . ?
C14 P1 C3 C2 152.2(5) . . . . ?
C14 P1 C3 C4 -28.0(7) . . . . ?
C14 P1 C8 C9 -90.5(6) . . . . ?
C14 P1 C8 C13 90.2(6) . . . . ?
C14 C15 C16 C17 1.2(15) . . . . ?
C15 C14 C19 C18 -1.3(12) . . . . ?
C15 C16 C17 C18 -1.4(15) . . . . ?
C16 C17 C18 C19 0.2(14) . . . . ?
C17 C18 C19 C14 1.1(13) . . . . ?
C19 C14 C15 C16 0.2(13) . . . . ?
C20 N2 C1 N1 -174.4(7) . . . . ?
C20 C21 C22 C23 0.9(11) . . . . ?
C21 P3 C26 C27 76.3(7) . . . . ?
C21 P3 C26 C31 -102.8(6) . . . . ?
C21 P3 C32 C33 173.6(5) . . . . ?
C21 P3 C32 C37 -6.4(7) . . . . ?
C21 C20 C25 C24 6.2(10) . . . . ?
C21 C22 C23 C24 1.3(11) . . . . ?
C22 C23 C24 C25 0.3(12) . . . . ?
C23 C24 C25 C20 -4.2(11) . . . . ?
C25 C20 C21 P3 -172.6(5) . . . . ?
C25 C20 C21 C22 -4.6(10) . . . . ?
C26 P3 C21 C20 -179.2(5) . . . . ?
C26 P3 C21 C22 13.0(7) . . . . ?
C26 P3 C32 C33 -75.7(6) . . . . ?
C26 P3 C32 C37 104.2(6) . . . . ?
C26 C27 C28 C29 0.3(12) . . . . ?
C27 C26 C31 C30 1.1(11) . . . . ?
C27 C28 C29 C30 -0.2(12) . . . . ?
C28 C29 C30 C31 0.5(12) . . . . ?
C29 C30 C31 C26 -1.0(11) . . . . ?
C31 C26 C27 C28 -0.8(12) . . . . ?
C32 P3 C21 C20 -69.8(6) . . . . ?
C32 P3 C21 C22 122.4(6) . . . . ?
C32 P3 C26 C27 -39.5(7) . . . . ?
C32 P3 C26 C31 141.4(6) . . . . ?
C32 C33 C34 C35 1.0(12) . . . . ?
C33 C32 C37 C36 -0.6(10) . . . . ?
C33 C34 C35 C36 -0.9(12) . . . . ?
C34 C35 C36 C37 0.0(11) . . . . ?
C35 C36 C37 C32 0.7(11) . . . . ?
C37 C32 C33 C34 -0.3(10) . . . . ?
C38 N3 C57 C58 -174.9(7) . . . . ?
C38 N3 C57 C62 4.3(12) . . . . ?
C38 N4 C39 C40 -152.7(7) . . . . ?
C38 N4 C39 C44 25.5(10) . . . . ?
C39 N4 C38 N3 174.6(7) . . . . ?
C39 C40 C41 C42 1.4(11) . . . . ?
C40 P2 C45 C46 -93.7(6) . . . . ?
C40 P2 C45 C50 80.5(6) . . . . ?
C40 P2 C51 C52 -17.4(6) . . . . ?
C40 P2 C51 C56 163.4(5) . . . . ?
C40 C39 C44 C43 7.4(10) . . . . ?
C40 C41 C42 C43 4.6(11) . . . . ?
C41 C42 C43 C44 -4.4(11) . . . . ?
C42 C43 C44 C39 -1.7(11) . . . . ?
C44 C39 C40 P2 177.2(5) . . . . ?
C44 C39 C40 C41 -7.2(10) . . . . ?
C45 P2 C40 C39 -171.6(5) . . . . ?
C45 P2 C40 C41 12.9(7) . . . . ?
C45 P2 C51 C52 90.8(6) . . . . ?
C45 P2 C51 C56 -88.4(6) . . . . ?
C45 C46 C47 C48 -0.5(11) . . . . ?
C46 C45 C50 C49 -1.8(10) . . . . ?
C46 C47 C48 C49 -0.6(11) . . . . ?
C47 C48 C49 C50 0.4(11) . . . . ?
C48 C49 C50 C45 0.8(11) . . . . ?
C50 C45 C46 C47 1.6(10) . . . . ?
C51 P2 C40 C39 -63.0(6) . . . . ?
C51 P2 C40 C41 121.4(6) . . . . ?
C51 P2 C45 C46 154.4(5) . . . . ?
C51 P2 C45 C50 -31.5(6) . . . . ?
C51 C52 C53 C54 -2.1(10) . . . . ?
C52 C51 C56 C55 -0.9(10) . . . . ?
C52 C53 C54 C55 1.1(11) . . . . ?
C53 C54 C55 C56 -0.1(10) . . . . ?
C54 C55 C56 C51 0.0(10) . . . . ?
C56 C51 C52 C53 1.9(10) . . . . ?
C57 N3 C38 N4 -7.4(13) . . . . ?
C57 C58 C59 C60 1.5(11) . . . . ?
C57 C58 P4A Au2 26.2(8) . . . . ?
C57 C58 P4A C63B 152.8(9) . . . . ?
C57 C58 P4A C69B -96.8(11) . . . . ?
C58 P4B C63A C68A 81.8(8) . . . . ?
C58 P4B C63A C64A -100.5(7) . . . . ?
C58 P4B C69A C70A -165.6(11) . . . . ?
C58 P4B C69A C74A 18.2(13) . . . . ?
C58 C57 C62 C61 0.6(10) . . . . ?
C58 C59 C60 C61 -1.3(11) . . . . ?
C59 C58 P4A Au2 -144.8(6) . . . . ?
C59 C58 P4A C63B -18.2(13) . . . . ?
C59 C58 P4A C69B 92.2(10) . . . . ?
C59 C60 C61 C62 0.8(11) . . . . ?
C60 C61 C62 C57 -0.5(11) . . . . ?
C62 C57 C58 P4B 179.5(6) . . . . ?
C62 C57 C58 C59 -1.1(10) . . . . ?
C62 C57 C58 P4A -172.2(6) . . . . ?
C63B C68B C67B C66B 0.0 . . . . ?
C68B C63B C64B C65B 0.0 . . . . ?
C68B C63B P4A Au2 -112.8(11) . . . . ?
C68B C63B P4A C58 122.6(10) . . . . ?
C68B C63B P4A C69B 13.4(15) . . . . ?
C68B C67B C66B C65B 0.0 . . . . ?
C67B C66B C65B C64B 0.0 . . . . ?
C66B C65B C64B C63B 0.0 . . . . ?
C64B C63B C68B C67B 0.0 . . . . ?
C64B C63B P4A Au2 61.4(13) . . . . ?
C64B C63B P4A C58 -63.2(12) . . . . ?
C64B C63B P4A C69B -172.3(9) . . . . ?
C70B C71B C72B C73B 0.0 . . . . ?
C70B C69B P4A Au2 -128.3(12) . . . . ?
C70B C69B P4A C58 -7.4(16) . . . . ?
C70B C69B P4A C63B 105.4(14) . . . . ?
C71B C70B C69B C74B 0.0 . . . . ?
C71B C70B C69B P4A 177.4(15) . . . . ?
C71B C72B C73B C74B 0.0 . . . . ?
C72B C73B C74B C69B 0.0 . . . . ?
C73B C74B C69B C70B 0.0 . . . . ?
C73B C74B C69B P4A -177.6(14) . . . . ?
C74B C69B P4A Au2 49.2(14) . . . . ?
C74B C69B P4A C58 170.1(9) . . . . ?
C74B C69B P4A C63B -77.2(14) . . . . ?
C69B C70B C71B C72B 0.0 . . . . ?
C68A C67A C66A C65A 0.0 . . . . ?
C67A C68A C63A P4B 177.6(9) . . . . ?
C67A C68A C63A C64A 0.0 . . . . ?
C67A C66A C65A C64A 0.0 . . . . ?
C66A C65A C64A C63A 0.0 . . . . ?
C65A C64A C63A P4B -177.6(9) . . . . ?
C65A C64A C63A C68A 0.0 . . . . ?
C63A P4B C58 C57 164.7(6) . . . . ?
C63A P4B C58 C59 -14.6(10) . . . . ?
C63A P4B C69A C70A -51.2(13) . . . . ?
C63A P4B C69A C74A 132.6(11) . . . . ?
C63A C68A C67A C66A 0.0 . . . . ?
C69A P4B C58 C57 -83.5(8) . . . . ?
C69A P4B C58 C59 97.2(8) . . . . ?
C69A P4B C63A C68A -34.5(9) . . . . ?
C69A P4B C63A C64A 143.1(7) . . . . ?
C69A C70A C71A C72A 4(2) . . . . ?
C70A C69A C74A C73A 2.0(18) . . . . ?
C70A C71A C72A C73A -2(2) . . . . ?
C71A C72A C73A C74A -1(2) . . . . ?
C72A C73A C74A C69A 0.7(19) . . . . ?
C74A C69A C70A C71A -4.6(19) . . . . ?
C75A C76A C81A C80A 179.6(12) . . . . ?
C75A C76A C77A C78A -179.6(12) . . . . ?
C76A C81A C80A C79A 0.0 . . . . ?
C81A C76A C77A C78A 0.0 . . . . ?
C81A C80A C79A C78A 0.0 . . . . ?
C80A C79A C78A C77A 0.0 . . . . ?
C79A C78A C77A C76A 0.0 . . . . ?
C77A C76A C81A C80A 0.0 . . . . ?
C75B C76B C77B C78B 174(3) . . . . ?
C75B C76B C81B C80B -175(2) . . . . ?
C76B C77B C78B C79B 0.0 . . . . ?
C77B C76B C81B C80B 0.0 . . . . ?
C77B C78B C79B C80B 0.0 . . . . ?
C78B C79B C80B C81B 0.0 . . . . ?
C79B C80B C81B C76B 0.0 . . . . ?
C81B C76B C77B C78B 0.0 . . . . ?
P4A C58 C59 C60 172.2(8) . . . . ?
P4A C63B C68B C67B 174.0(13) . . . . ?
P4A C63B C64B C65B -174.4(12) . . . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_md148d
_database_code_depnum_ccdc_archive 'CCDC 2041038'
loop_
_audit_author_name
_audit_author_address
'Michael Gamer'
;Karlsruhe Institute of Technology (KIT)
Germany
;
_audit_update_record             
;
2021-07-02 deposited with the CCDC.	2021-08-25 downloaded from the CCDC.
;
_audit_creation_date             2019-08-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3

#==============================================================================

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C82 H74 Ag3 N4 O2 P4, B F4, 2.5(C4 H8 O)'
_chemical_formula_sum            'C92 H94 Ag3 B F4 N4 O4.50 P4'
_chemical_formula_weight         1862.01
_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 0.0033 0.0016 '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 -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.7569(3)
_cell_length_b                   14.5740(4)
_cell_length_c                   21.5672(5)
_cell_angle_alpha                74.423(2)
_cell_angle_beta                 68.661(2)
_cell_angle_gamma                84.842(2)
_cell_volume                     4161.56(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    49029
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.38
_cell_measurement_theta_min      1.45
_shelx_estimated_absorpt_T_max   0.773
_shelx_estimated_absorpt_T_min   0.717
_exptl_absorpt_coefficient_mu    0.840
_exptl_absorpt_correction_T_max  0.7767
_exptl_absorpt_correction_T_min  0.6194
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.424
_exptl_crystal_size_mid          0.365
_exptl_crystal_size_min          0.324
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            34037
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.116
_diffrn_reflns_theta_min         1.451
_diffrn_ambient_temperature      150
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
 202 frames, detector distance = 120 mm
;
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.000
_diffrn_source_target            ?
_diffrn_source_type              ?
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15111
_reflns_number_total             18209
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
PLATON (A.L.Spek, 2009)
;
_computing_data_reduction        
;
X-Area Integrate 1.73.1.0 (STOE, 2018)
PLATON (A.L.Spek, 2009)
;
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Diamond 4, Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.84, Darmstadt 2018
MS Word (Microsoft)
Olex2 (Dolomanov et al., 2009)
;

_refine_diff_density_max         1.424
_refine_diff_density_min         -1.016
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1045
_refine_ls_number_reflns         18209
_refine_ls_number_restraints     90
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0377
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0585P)²+5.1377P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1014
_refine_ls_wR_factor_ref         0.1074
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Restrained distances
 C94-C93 \\sim C93-C92 \\sim C92-C91
 with sigma of 0.02
 O5-C94 \\sim O5-C91
 with sigma of 0.02
 O5-C93 \\sim O5-C92
 with sigma of 0.04
 C93-C91 \\sim C94-C92
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
O5 \\sim C91 \\sim C92 \\sim C93 \\sim C94: within 2A with sigma of 0.005 and
sigma for terminal atoms of 0.01
Uanis(F1) \\sim Ueq, Uanis(F4) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F2) \\sim
Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
4. Rigid body (RIGU) restrains
 O5, C91, C92, C93, C94
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: O5(0.5) C91(0.5) H91A(0.5) H91B(0.5) C92(0.5) H92A(0.5) H92B(0.5)
 C93(0.5) H93A(0.5) H93B(0.5) C94(0.5) H94A(0.5) H94B(0.5) H80A(0.5) H80B(0.5)
 H80C(0.5) H80D(0.5) C81A(0.5) H81A(0.5) H81B(0.5) C81B(0.5) H81C(0.5)
 H81D(0.5) C82A(0.5) H82A(0.5) H82B(0.5) C82B(0.5) H82C(0.5) H82D(0.5)
6.a Free rotating group:
 O5(C91,C92,C93,C94)
6.b Secondary CH2 refined with riding coordinates:
 C75(H75A,H75B), C76(H76A,H76B), C77(H77A,H77B), C78(H78A,H78B), C91(H91A,
 H91B), C92(H92A,H92B), C93(H93A,H93B), C94(H94A,H94B), C79(H79A,H79B),
 C80(H80A,H80B), C80(H80C,H80D), C81A(H81A,H81B), C81B(H81C,H81D), C82A(H82A,
 H82B), C82B(H82C,H82D), C83(H83A,H83B), C84(H84A,H84B), C85(H85A,H85B),
 C86(H86A,H86B), C87(H87A,H87B), C88(H88A,H88B), C89(H89A,H89B), C90(H90A,H90B)
6.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22),
  C23(H23), C24(H24), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31),
 C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C40(H40), C41(H41),
  C42(H42), C43(H43), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50),
 C52(H52), C53(H53), C54(H54), C55(H55), C56(H56), C58(H58), C59(H59), C60(H60),
  C61(H61), C64(H64), C65(H65), C66(H66), C67(H67), C68(H68), C70(H70),
 C71(H71), C72(H72), C73(H73), C74(H74)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.77023(2) 0.82493(2) 0.77766(2) 0.02986(6) Uani 1 1 d . . . . .
Ag2 Ag 0.61417(2) 0.79511(2) 0.73345(2) 0.02663(6) Uani 1 1 d . . . . .
Ag3 Ag 0.57119(2) 0.64862(2) 0.68045(2) 0.02711(6) Uani 1 1 d . . . . .
P1 P 0.53063(5) 0.55559(5) 0.79463(4) 0.02299(14) Uani 1 1 d . . . . .
P2 P 0.72322(6) 0.96493(5) 0.85429(4) 0.02774(15) Uani 1 1 d . . . . .
P3 P 0.43586(5) 0.69008(5) 0.62486(4) 0.02649(15) Uani 1 1 d . . . . .
P4 P 0.85991(5) 0.88256(5) 0.65895(4) 0.02439(15) Uani 1 1 d . . . . .
O1 O 0.6498(2) 0.5266(2) 0.61152(16) 0.0560(7) Uani 1 1 d . . . . .
N1 N 0.65505(17) 0.77362(17) 0.87650(12) 0.0244(5) Uani 1 1 d . . . . .
N2 N 0.53897(17) 0.72999(17) 0.83918(12) 0.0245(5) Uani 1 1 d . . . . .
N3 N 0.62730(17) 0.76429(17) 0.58512(12) 0.0256(5) Uani 1 1 d . . . . .
N4 N 0.67759(17) 0.87229(17) 0.62869(12) 0.0245(5) Uani 1 1 d . . . . .
C1 C 0.5702(2) 0.73928(19) 0.88727(14) 0.0243(5) Uani 1 1 d . . . . .
H1 H 0.527342 0.719328 0.933686 0.029 Uiso 1 1 calc R . . . .
C2 C 0.6739(2) 0.7818(2) 0.93485(14) 0.0256(6) Uani 1 1 d . . . . .
C3 C 0.6652(2) 0.7052(2) 0.99163(16) 0.0326(6) Uani 1 1 d . . . . .
H3 H 0.644252 0.644804 0.992807 0.039 Uiso 1 1 calc R . . . .
C4 C 0.6871(3) 0.7167(2) 1.04657(17) 0.0376(7) Uani 1 1 d . . . . .
H4 H 0.679701 0.664537 1.085589 0.045 Uiso 1 1 calc R . . . .
C5 C 0.7197(2) 0.8041(2) 1.04459(17) 0.0365(7) Uani 1 1 d . . . . .
H5 H 0.735817 0.811513 1.081788 0.044 Uiso 1 1 calc R . . . .
C6 C 0.7286(2) 0.8804(2) 0.98840(16) 0.0329(6) Uani 1 1 d . . . . .
H6 H 0.750966 0.940085 0.987315 0.040 Uiso 1 1 calc R . . . .
C7 C 0.7053(2) 0.8711(2) 0.93324(15) 0.0270(6) Uani 1 1 d . . . . .
C8 C 0.7470(3) 1.0704(2) 0.87735(16) 0.0341(7) Uani 1 1 d . . . . .
C9 C 0.6741(3) 1.1307(2) 0.90506(18) 0.0418(8) Uani 1 1 d . . . . .
H9 H 0.608226 1.117893 0.913182 0.050 Uiso 1 1 calc R . . . .
C10 C 0.6975(4) 1.2100(3) 0.9210(2) 0.0543(11) Uani 1 1 d . . . . .
H10 H 0.647290 1.250977 0.939898 0.065 Uiso 1 1 calc R . . . .
C11 C 0.7926(4) 1.2294(3) 0.9095(2) 0.0615(12) Uani 1 1 d . . . . .
H11 H 0.807966 1.283566 0.920477 0.074 Uiso 1 1 calc R . . . .
C12 C 0.8654(4) 1.1702(3) 0.8822(2) 0.0595(12) Uani 1 1 d . . . . .
H12 H 0.931069 1.183323 0.874355 0.071 Uiso 1 1 calc R . . . .
C13 C 0.8426(3) 1.0912(3) 0.8660(2) 0.0455(8) Uani 1 1 d . . . . .
H13 H 0.893261 1.050743 0.846841 0.055 Uiso 1 1 calc R . . . .
C14 C 0.6016(2) 0.9850(2) 0.85014(16) 0.0299(6) Uani 1 1 d . . . . .
C15 C 0.5943(3) 1.0162(2) 0.78490(17) 0.0353(7) Uani 1 1 d . . . . .
H15 H 0.651716 1.027674 0.745059 0.042 Uiso 1 1 calc R . . . .
C16 C 0.5039(3) 1.0307(2) 0.7779(2) 0.0422(8) Uani 1 1 d . . . . .
H16 H 0.499714 1.052065 0.733325 0.051 Uiso 1 1 calc R . . . .
C17 C 0.4197(3) 1.0140(2) 0.8358(2) 0.0438(8) Uani 1 1 d . . . . .
H17 H 0.357717 1.024263 0.831194 0.053 Uiso 1 1 calc R . . . .
C18 C 0.4267(3) 0.9822(2) 0.9004(2) 0.0422(8) Uani 1 1 d . . . . .
H18 H 0.368970 0.970181 0.940048 0.051 Uiso 1 1 calc R . . . .
C19 C 0.5162(2) 0.9676(2) 0.90831(18) 0.0359(7) Uani 1 1 d . . . . .
H19 H 0.519793 0.945871 0.953006 0.043 Uiso 1 1 calc R . . . .
C20 C 0.4429(2) 0.6942(2) 0.86253(14) 0.0243(5) Uani 1 1 d . . . . .
C21 C 0.3641(2) 0.7431(2) 0.89827(16) 0.0306(6) Uani 1 1 d . . . . .
H21 H 0.374855 0.800928 0.906971 0.037 Uiso 1 1 calc R . . . .
C22 C 0.2701(2) 0.7076(2) 0.92121(16) 0.0332(7) Uani 1 1 d . . . . .
H22 H 0.216774 0.741612 0.945185 0.040 Uiso 1 1 calc R . . . .
C23 C 0.2538(2) 0.6230(2) 0.90923(16) 0.0323(6) Uani 1 1 d . . . . .
H23 H 0.189430 0.598689 0.925380 0.039 Uiso 1 1 calc R . . . .
C24 C 0.3311(2) 0.5737(2) 0.87379(15) 0.0275(6) Uani 1 1 d . . . . .
H24 H 0.319378 0.515593 0.865769 0.033 Uiso 1 1 calc R . . . .
C25 C 0.4265(2) 0.6087(2) 0.84959(14) 0.0241(5) Uani 1 1 d . . . . .
C26 C 0.6147(2) 0.5286(2) 0.84099(15) 0.0258(6) Uani 1 1 d . . . . .
C27 C 0.7099(2) 0.5608(3) 0.80783(18) 0.0386(7) Uani 1 1 d . . . . .
H27 H 0.731626 0.593757 0.760467 0.046 Uiso 1 1 calc R . . . .
C28 C 0.7741(3) 0.5453(3) 0.8435(2) 0.0492(9) Uani 1 1 d . . . . .
H28 H 0.839303 0.568046 0.820598 0.059 Uiso 1 1 calc R . . . .
C29 C 0.7431(3) 0.4969(3) 0.9118(2) 0.0433(8) Uani 1 1 d . . . . .
H29 H 0.787198 0.485723 0.935878 0.052 Uiso 1 1 calc R . . . .
C30 C 0.6482(3) 0.4645(2) 0.94566(17) 0.0355(7) Uani 1 1 d . . . . .
H30 H 0.627164 0.431051 0.992917 0.043 Uiso 1 1 calc R . . . .
C31 C 0.5837(2) 0.4806(2) 0.91070(16) 0.0308(6) Uani 1 1 d . . . . .
H31 H 0.518222 0.459059 0.934168 0.037 Uiso 1 1 calc R . . . .
C32 C 0.4915(2) 0.4416(2) 0.79348(15) 0.0271(6) Uani 1 1 d . . . . .
C33 C 0.5394(2) 0.3568(2) 0.81030(18) 0.0352(7) Uani 1 1 d . . . . .
H33 H 0.589996 0.356063 0.827862 0.042 Uiso 1 1 calc R . . . .
C34 C 0.5129(3) 0.2729(2) 0.8013(2) 0.0438(8) Uani 1 1 d . . . . .
H34 H 0.546360 0.215485 0.812100 0.053 Uiso 1 1 calc R . . . .
C35 C 0.4392(3) 0.2725(2) 0.77693(18) 0.0408(8) Uani 1 1 d . . . . .
H35 H 0.421272 0.214857 0.771638 0.049 Uiso 1 1 calc R . . . .
C36 C 0.3907(2) 0.3562(2) 0.76000(16) 0.0340(7) Uani 1 1 d . . . . .
H36 H 0.339067 0.355719 0.743643 0.041 Uiso 1 1 calc R . . . .
C37 C 0.4177(2) 0.4400(2) 0.76699(16) 0.0311(6) Uani 1 1 d . . . . .
H37 H 0.385925 0.497491 0.753714 0.037 Uiso 1 1 calc R . . . .
C38 C 0.66304(19) 0.8461(2) 0.57916(14) 0.0241(5) Uani 1 1 d . . . . .
H38 H 0.680040 0.890581 0.535398 0.029 Uiso 1 1 calc R . . . .
C39 C 0.6129(2) 0.7499(2) 0.52694(15) 0.0270(6) Uani 1 1 d . . . . .
C40 C 0.6850(2) 0.7672(2) 0.46181(16) 0.0346(7) Uani 1 1 d . . . . .
H40 H 0.747041 0.790153 0.455001 0.042 Uiso 1 1 calc R . . . .
C41 C 0.6668(3) 0.7513(3) 0.40679(17) 0.0412(8) Uani 1 1 d . . . . .
H41 H 0.716067 0.764336 0.362358 0.049 Uiso 1 1 calc R . . . .
C42 C 0.5767(3) 0.7164(3) 0.41657(18) 0.0425(8) Uani 1 1 d . . . . .
H42 H 0.564487 0.705079 0.378924 0.051 Uiso 1 1 calc R . . . .
C43 C 0.5048(3) 0.6980(2) 0.48136(17) 0.0372(7) Uani 1 1 d . . . . .
H43 H 0.443418 0.673523 0.488083 0.045 Uiso 1 1 calc R . . . .
C44 C 0.5220(2) 0.7151(2) 0.53674(15) 0.0281(6) Uani 1 1 d . . . . .
C45 C 0.3277(2) 0.6428(2) 0.62224(15) 0.0300(6) Uani 1 1 d . . . . .
C46 C 0.3233(3) 0.5454(2) 0.6293(2) 0.0414(8) Uani 1 1 d . . . . .
H46 H 0.378214 0.507045 0.631447 0.050 Uiso 1 1 calc R . . . .
C47 C 0.2397(3) 0.5033(3) 0.6334(2) 0.0489(9) Uani 1 1 d . . . . .
H47 H 0.237271 0.436670 0.638482 0.059 Uiso 1 1 calc R . . . .
C48 C 0.1607(3) 0.5590(3) 0.6299(2) 0.0481(9) Uani 1 1 d . . . . .
H48 H 0.102884 0.530590 0.633560 0.058 Uiso 1 1 calc R . . . .
C49 C 0.1648(3) 0.6552(3) 0.6212(2) 0.0478(9) Uani 1 1 d . . . . .
H49 H 0.110406 0.693297 0.617448 0.057 Uiso 1 1 calc R . . . .
C50 C 0.2476(2) 0.6978(3) 0.61787(19) 0.0377(7) Uani 1 1 d . . . . .
H50 H 0.249292 0.764550 0.612586 0.045 Uiso 1 1 calc R . . . .
C51 C 0.4026(2) 0.8081(2) 0.63969(16) 0.0294(6) Uani 1 1 d . . . . .
C52 C 0.3665(3) 0.8143(3) 0.70794(18) 0.0395(7) Uani 1 1 d . . . . .
H52 H 0.355277 0.757803 0.744223 0.047 Uiso 1 1 calc R . . . .
C53 C 0.3470(3) 0.9018(3) 0.7233(2) 0.0492(9) Uani 1 1 d . . . . .
H53 H 0.321307 0.905301 0.769873 0.059 Uiso 1 1 calc R . . . .
C54 C 0.3651(3) 0.9849(3) 0.6702(2) 0.0441(9) Uani 1 1 d . . . . .
H54 H 0.353281 1.045324 0.680422 0.053 Uiso 1 1 calc R . . . .
C55 C 0.4002(2) 0.9790(2) 0.6028(2) 0.0427(8) Uani 1 1 d . . . . .
H55 H 0.412376 1.035679 0.566592 0.051 Uiso 1 1 calc R . . . .
C56 C 0.4179(2) 0.8913(2) 0.58736(18) 0.0356(7) Uani 1 1 d . . . . .
H56 H 0.440610 0.888058 0.540741 0.043 Uiso 1 1 calc R . . . .
C57 C 0.7129(2) 0.9665(2) 0.61131(14) 0.0253(6) Uani 1 1 d . . . . .
C58 C 0.6623(2) 1.0440(2) 0.58537(17) 0.0318(6) Uani 1 1 d . . . . .
H58 H 0.602241 1.033712 0.581376 0.038 Uiso 1 1 calc R . . . .
C59 C 0.6994(3) 1.1358(2) 0.56544(19) 0.0391(7) Uani 1 1 d . . . . .
H59 H 0.664693 1.188028 0.547736 0.047 Uiso 1 1 calc R . . . .
C60 C 0.7866(2) 1.1516(2) 0.57126(19) 0.0378(7) Uani 1 1 d . . . . .
H60 H 0.812566 1.214306 0.556652 0.045 Uiso 1 1 calc R . . . .
C61 C 0.8360(2) 1.0757(2) 0.59841(17) 0.0314(6) Uani 1 1 d . . . . .
H61 H 0.895117 1.087011 0.603365 0.038 Uiso 1 1 calc R . . . .
C62 C 0.8000(2) 0.9829(2) 0.61861(14) 0.0250(6) Uani 1 1 d . . . . .
C63 C 0.9749(2) 0.9325(2) 0.64869(16) 0.0285(6) Uani 1 1 d . . . . .
C64 C 0.9739(2) 0.9819(3) 0.69607(19) 0.0409(8) Uani 1 1 d . . . . .
H64 H 0.914655 0.988021 0.731982 0.049 Uiso 1 1 calc R . . . .
C65 C 1.0584(3) 1.0220(3) 0.6912(2) 0.0466(9) Uani 1 1 d . . . . .
H65 H 1.056964 1.056925 0.722948 0.056 Uiso 1 1 calc R . . . .
C66 C 1.1451(2) 1.0111(3) 0.6400(2) 0.0438(8) Uani 1 1 d . . . . .
H66 H 1.203353 1.038107 0.636805 0.053 Uiso 1 1 calc R . . . .
C67 C 1.1474(2) 0.9614(2) 0.59382(19) 0.0395(8) Uani 1 1 d . . . . .
H67 H 1.207360 0.953887 0.559011 0.047 Uiso 1 1 calc R . . . .
C68 C 1.0621(2) 0.9217(2) 0.59743(17) 0.0326(7) Uani 1 1 d . . . . .
H68 H 1.063956 0.887683 0.565094 0.039 Uiso 1 1 calc R . . . .
C69 C 0.8944(2) 0.8028(2) 0.60219(15) 0.0268(6) Uani 1 1 d . . . . .
C70 C 0.9093(2) 0.7072(2) 0.62898(18) 0.0333(7) Uani 1 1 d . . . . .
H70 H 0.897634 0.683459 0.676792 0.040 Uiso 1 1 calc R . . . .
C71 C 0.9414(3) 0.6463(2) 0.5856(2) 0.0426(8) Uani 1 1 d . . . . .
H71 H 0.952086 0.580954 0.603757 0.051 Uiso 1 1 calc R . . . .
C72 C 0.9579(2) 0.6806(3) 0.5161(2) 0.0434(8) Uani 1 1 d . . . . .
H72 H 0.980774 0.639045 0.486450 0.052 Uiso 1 1 calc R . . . .
C73 C 0.9411(2) 0.7746(3) 0.48976(18) 0.0385(7) Uani 1 1 d . . . . .
H73 H 0.950424 0.797555 0.442239 0.046 Uiso 1 1 calc R . . . .
C74 C 0.9106(2) 0.8362(2) 0.53231(16) 0.0316(6) Uani 1 1 d . . . . .
H74 H 0.900674 0.901596 0.513643 0.038 Uiso 1 1 calc R . . . .
C75 C 0.7478(3) 0.5454(4) 0.5705(4) 0.095(2) Uani 1 1 d . . . . .
H75A H 0.783369 0.561479 0.597228 0.113 Uiso 1 1 calc R . . . .
H75B H 0.753508 0.599932 0.530222 0.113 Uiso 1 1 calc R . . . .
C76 C 0.7884(3) 0.4603(4) 0.5477(3) 0.0745(15) Uani 1 1 d . . . . .
H76A H 0.830131 0.426160 0.573442 0.089 Uiso 1 1 calc R . . . .
H76B H 0.827689 0.476920 0.497920 0.089 Uiso 1 1 calc R . . . .
C77 C 0.7018(4) 0.4000(4) 0.5623(3) 0.0698(13) Uani 1 1 d . . . . .
H77A H 0.702186 0.385870 0.519821 0.084 Uiso 1 1 calc R . . . .
H77B H 0.700993 0.339190 0.596854 0.084 Uiso 1 1 calc R . . . .
C78 C 0.6171(3) 0.4594(4) 0.5895(3) 0.0773(17) Uani 1 1 d . . . . .
H78A H 0.590665 0.491110 0.552989 0.093 Uiso 1 1 calc R . . . .
H78B H 0.565039 0.419394 0.628266 0.093 Uiso 1 1 calc R . . . .
F1 F 0.2607(3) 1.1413(3) 0.7669(2) 0.1376(16) Uani 1 1 d . U . A 1
F2 F 0.1554(4) 1.1974(3) 0.8468(2) 0.1232(14) Uani 1 1 d . U . A 1
F3 F 0.1843(3) 1.2740(3) 0.7412(2) 0.1233(14) Uani 1 1 d . U . A 1
F4 F 0.1059(5) 1.1426(5) 0.7830(4) 0.192(2) Uani 1 1 d . U . A 1
O5 O -0.0405(7) 0.9840(7) 0.9976(6) 0.130(3) Uani 0.5 1 d D U P B -1
C91 C 0.0502(9) 1.0354(6) 0.9629(7) 0.143(4) Uani 0.5 1 d DG U P B -1
H91A H 0.057257 1.078106 0.989656 0.171 Uiso 0.5 1 calc R . P B -1
H91B H 0.053625 1.074351 0.916734 0.171 Uiso 0.5 1 calc R . P B -1
C92 C 0.1303(6) 0.9602(8) 0.9566(7) 0.128(3) Uani 0.5 1 d DG U P B -1
H92A H 0.149902 0.943203 0.997535 0.153 Uiso 0.5 1 calc R . P B -1
H92B H 0.188281 0.982350 0.914782 0.153 Uiso 0.5 1 calc R . P B -1
C93 C 0.0796(7) 0.8763(7) 0.9517(7) 0.124(3) Uani 0.5 1 d DG U P B -1
H93A H 0.082065 0.883408 0.904150 0.149 Uiso 0.5 1 calc R . P B -1
H93B H 0.108897 0.814786 0.967403 0.149 Uiso 0.5 1 calc R . P B -1
C94 C -0.0247(6) 0.8845(7) 1.0005(7) 0.127(3) Uani 0.5 1 d DG U P B -1
H94A H -0.071670 0.859885 0.985695 0.153 Uiso 0.5 1 calc R . P B -1
H94B H -0.032629 0.847595 1.048032 0.153 Uiso 0.5 1 calc R . P B -1
B1 B 0.1739(4) 1.1791(5) 0.7870(3) 0.0638(15) Uani 1 1 d . . . A 1
O2 O 0.9200(2) 0.7520(3) 0.81627(17) 0.0696(9) Uani 1 1 d . . . . .
C79 C 1.0084(4) 0.7223(4) 0.7744(3) 0.0709(13) Uani 1 1 d . . . . .
H79A H 1.021819 0.756847 0.725665 0.085 Uiso 1 1 calc R . . . .
H79B H 1.005855 0.653218 0.778583 0.085 Uiso 1 1 calc R . . . .
C80 C 1.0851(4) 0.7432(6) 0.7974(4) 0.0916(19) Uani 1 1 d . . . . .
H80A H 1.103050 0.811597 0.781682 0.110 Uiso 0.5 1 calc R . P C 1
H80B H 1.143992 0.704281 0.783183 0.110 Uiso 0.5 1 calc R . P C 1
H80C H 1.116679 0.682805 0.812566 0.110 Uiso 0.5 1 calc R . P D 2
H80D H 1.135275 0.784448 0.757938 0.110 Uiso 0.5 1 calc R . P D 2
C81A C 1.0263(8) 0.7112(12) 0.8764(6) 0.082(4) Uani 0.5 1 d . . P E 1
H81A H 1.032971 0.642031 0.894933 0.099 Uiso 0.5 1 calc R . P E 1
H81B H 1.047643 0.746649 0.902042 0.099 Uiso 0.5 1 calc R . P E 1
C81B C 1.0500(11) 0.7882(14) 0.8514(10) 0.112(6) Uani 0.5 1 d . . P E 2
H81C H 1.081851 0.851177 0.837685 0.134 Uiso 0.5 1 calc R . P E 2
H81D H 1.062408 0.748875 0.892652 0.134 Uiso 0.5 1 calc R . P E 2
C82A C 0.9247(10) 0.7356(12) 0.8800(7) 0.083(5) Uani 0.5 1 d . . P E 1
H82A H 0.880324 0.682502 0.911950 0.100 Uiso 0.5 1 calc R . P E 1
H82B H 0.904130 0.793139 0.897595 0.100 Uiso 0.5 1 calc R . P E 1
C82B C 0.9431(9) 0.7993(12) 0.8657(7) 0.078(4) Uani 0.5 1 d . . P E 2
H82C H 0.925636 0.867591 0.856935 0.094 Uiso 0.5 1 calc R . P E 2
H82D H 0.905822 0.767499 0.914247 0.094 Uiso 0.5 1 calc R . P E 2
O3 O 0.9436(5) 0.4123(3) 0.6668(3) 0.1117(16) Uani 1 1 d . . . . .
C83 C 0.9901(5) 0.3245(5) 0.6735(4) 0.0946(19) Uani 1 1 d . . . . .
H83A H 1.014039 0.310508 0.712404 0.114 Uiso 1 1 calc R . . . .
H83B H 1.045282 0.322032 0.630756 0.114 Uiso 1 1 calc R . . . .
C84 C 0.9100(6) 0.2569(4) 0.6871(4) 0.124(3) Uani 1 1 d . . . . .
H84A H 0.910488 0.246599 0.643454 0.148 Uiso 1 1 calc R . . . .
H84B H 0.917864 0.194648 0.717354 0.148 Uiso 1 1 calc R . . . .
C85 C 0.8197(5) 0.3016(6) 0.7207(3) 0.102(2) Uani 1 1 d . . . . .
H85A H 0.774185 0.307500 0.695603 0.122 Uiso 1 1 calc R . . . .
H85B H 0.787624 0.264664 0.768832 0.122 Uiso 1 1 calc R . . . .
C86 C 0.8511(8) 0.3945(6) 0.7180(4) 0.133(4) Uani 1 1 d . . . . .
H86A H 0.804896 0.444013 0.706850 0.160 Uiso 1 1 calc R . . . .
H86B H 0.853923 0.395129 0.763074 0.160 Uiso 1 1 calc R . . . .
O4 O 1.1291(6) 0.4672(5) 0.8903(4) 0.183(3) Uani 1 1 d . . . . .
C87 C 1.1262(5) 0.4492(6) 0.8336(4) 0.107(2) Uani 1 1 d . . . . .
H87A H 1.173486 0.398829 0.820487 0.128 Uiso 1 1 calc R . . . .
H87B H 1.143700 0.507309 0.795105 0.128 Uiso 1 1 calc R . . . .
C88 C 1.0253(7) 0.4171(6) 0.8479(5) 0.130(3) Uani 1 1 d . . . . .
H88A H 1.025297 0.367804 0.824050 0.156 Uiso 1 1 calc R . . . .
H88B H 0.983752 0.470869 0.835802 0.156 Uiso 1 1 calc R . . . .
C89 C 0.9952(5) 0.3762(7) 0.9261(5) 0.133(3) Uani 1 1 d . . . . .
H89A H 0.936565 0.408220 0.951043 0.159 Uiso 1 1 calc R . . . .
H89B H 0.982308 0.306839 0.939201 0.159 Uiso 1 1 calc R . . . .
C90 C 1.0775(7) 0.3959(7) 0.9397(6) 0.149(4) Uani 1 1 d . . . . .
H90A H 1.055958 0.412648 0.984416 0.179 Uiso 1 1 calc R . . . .
H90B H 1.118554 0.338432 0.942727 0.179 Uiso 1 1 calc R . . . .


_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
Ag1 Ag2 2.8987(3) . ?
Ag1 P2 2.8457(8) . ?
Ag1 P4 2.3645(7) . ?
Ag1 N1 2.174(2) . ?
Ag2 Ag3 2.8893(3) . ?
Ag2 N2 2.126(2) . ?
Ag2 N4 2.129(2) . ?
Ag3 P1 2.3539(7) . ?
Ag3 P3 2.6320(8) . ?
Ag3 O1 2.552(2) . ?
Ag3 N3 2.215(2) . ?
P1 C25 1.822(3) . ?
P1 C26 1.816(3) . ?
P1 C32 1.817(3) . ?
P2 C7 1.824(3) . ?
P2 C8 1.835(3) . ?
P2 C14 1.823(3) . ?
P3 C44 1.820(3) . ?
P3 C45 1.819(3) . ?
P3 C51 1.825(3) . ?
P4 C62 1.822(3) . ?
P4 C63 1.823(3) . ?
P4 C69 1.821(3) . ?
O1 C75 1.400(5) . ?
O1 C78 1.386(5) . ?
N1 C1 1.309(4) . ?
N1 C2 1.420(4) . ?
N2 C1 1.319(4) . ?
N2 C20 1.418(4) . ?
N3 C38 1.303(4) . ?
N3 C39 1.416(4) . ?
N4 C38 1.317(4) . ?
N4 C57 1.417(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.393(4) . ?
C2 C7 1.407(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.390(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.386(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.381(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.394(4) . ?
C8 C9 1.389(5) . ?
C8 C13 1.389(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.394(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.376(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.375(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.390(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.399(4) . ?
C14 C19 1.401(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.388(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.389(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.384(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.383(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.395(4) . ?
C20 C25 1.406(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.389(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.384(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.383(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.403(4) . ?
C26 C27 1.383(4) . ?
C26 C31 1.397(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.392(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.373(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.382(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.384(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.396(4) . ?
C32 C37 1.406(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.399(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.369(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.388(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.380(4) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C40 1.392(4) . ?
C39 C44 1.401(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.387(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.390(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.386(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.395(4) . ?
C45 C46 1.391(5) . ?
C45 C50 1.385(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.391(5) . ?
C47 H47 0.9500 . ?
C47 C48 1.373(6) . ?
C48 H48 0.9500 . ?
C48 C49 1.367(6) . ?
C49 H49 0.9500 . ?
C49 C50 1.391(5) . ?
C50 H50 0.9500 . ?
C51 C52 1.397(5) . ?
C51 C56 1.387(4) . ?
C52 H52 0.9500 . ?
C52 C53 1.382(5) . ?
C53 H53 0.9500 . ?
C53 C54 1.392(6) . ?
C54 H54 0.9500 . ?
C54 C55 1.379(6) . ?
C55 H55 0.9500 . ?
C55 C56 1.386(5) . ?
C56 H56 0.9500 . ?
C57 C58 1.399(4) . ?
C57 C62 1.399(4) . ?
C58 H58 0.9500 . ?
C58 C59 1.388(5) . ?
C59 H59 0.9500 . ?
C59 C60 1.383(5) . ?
C60 H60 0.9500 . ?
C60 C61 1.383(4) . ?
C61 H61 0.9500 . ?
C61 C62 1.395(4) . ?
C63 C64 1.394(5) . ?
C63 C68 1.387(4) . ?
C64 H64 0.9500 . ?
C64 C65 1.383(5) . ?
C65 H65 0.9500 . ?
C65 C66 1.383(5) . ?
C66 H66 0.9500 . ?
C66 C67 1.369(6) . ?
C67 H67 0.9500 . ?
C67 C68 1.400(5) . ?
C68 H68 0.9500 . ?
C69 C70 1.388(4) . ?
C69 C74 1.390(4) . ?
C70 H70 0.9500 . ?
C70 C71 1.392(5) . ?
C71 H71 0.9500 . ?
C71 C72 1.382(6) . ?
C72 H72 0.9500 . ?
C72 C73 1.373(5) . ?
C73 H73 0.9500 . ?
C73 C74 1.386(4) . ?
C74 H74 0.9500 . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.455(7) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C76 C77 1.505(7) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C78 1.483(6) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
F1 B1 1.316(6) . ?
F2 B1 1.313(6) . ?
F3 B1 1.451(8) . ?
F4 B1 1.217(7) . ?
O5 C91 1.4364 . ?
O5 C94 1.4363 . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C91 C92 1.5318 . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C92 C93 1.5360 . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C93 C94 1.5318 . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
O2 C79 1.398(6) . ?
O2 C82A 1.357(14) . ?
O2 C82B 1.559(16) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C80 1.474(8) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C80 H80C 0.9900 . ?
C80 H80D 0.9900 . ?
C80 C81A 1.564(14) . ?
C80 C81B 1.403(17) . ?
C81A H81A 0.9900 . ?
C81A H81B 0.9900 . ?
C81A C82A 1.488(16) . ?
C81B H81C 0.9900 . ?
C81B H81D 0.9900 . ?
C81B C82B 1.496(19) . ?
C82A H82A 0.9900 . ?
C82A H82B 0.9900 . ?
C82B H82C 0.9900 . ?
C82B H82D 0.9900 . ?
O3 C83 1.395(7) . ?
O3 C86 1.401(10) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C84 1.502(10) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C84 C85 1.456(9) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C86 1.451(11) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
O4 C87 1.334(9) . ?
O4 C90 1.323(10) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C87 C88 1.498(10) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C88 C89 1.535(11) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C89 C90 1.418(10) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?

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
P2 Ag1 Ag2 112.224(18) . . ?
P4 Ag1 Ag2 85.203(19) . . ?
P4 Ag1 P2 114.90(3) . . ?
N1 Ag1 Ag2 79.27(6) . . ?
N1 Ag1 P2 69.30(6) . . ?
N1 Ag1 P4 164.22(7) . . ?
Ag3 Ag2 Ag1 133.861(10) . . ?
N2 Ag2 Ag1 85.20(6) . . ?
N2 Ag2 Ag3 96.45(6) . . ?
N2 Ag2 N4 173.66(9) . . ?
N4 Ag2 Ag1 97.31(6) . . ?
N4 Ag2 Ag3 86.03(7) . . ?
P1 Ag3 Ag2 84.403(19) . . ?
P1 Ag3 P3 119.58(3) . . ?
P1 Ag3 O1 102.12(8) . . ?
P3 Ag3 Ag2 115.763(19) . . ?
O1 Ag3 Ag2 143.13(7) . . ?
O1 Ag3 P3 92.73(8) . . ?
N3 Ag3 Ag2 78.85(6) . . ?
N3 Ag3 P1 162.90(7) . . ?
N3 Ag3 P3 71.71(6) . . ?
N3 Ag3 O1 89.43(9) . . ?
C25 P1 Ag3 108.77(9) . . ?
C26 P1 Ag3 124.04(10) . . ?
C26 P1 C25 104.46(13) . . ?
C26 P1 C32 106.15(13) . . ?
C32 P1 Ag3 104.84(10) . . ?
C32 P1 C25 107.74(13) . . ?
C7 P2 Ag1 89.78(9) . . ?
C7 P2 C8 102.76(14) . . ?
C8 P2 Ag1 154.76(12) . . ?
C14 P2 Ag1 94.10(10) . . ?
C14 P2 C7 103.94(14) . . ?
C14 P2 C8 103.78(15) . . ?
C44 P3 Ag3 94.37(10) . . ?
C44 P3 C51 103.63(14) . . ?
C45 P3 Ag3 143.03(10) . . ?
C45 P3 C44 105.41(14) . . ?
C45 P3 C51 105.68(14) . . ?
C51 P3 Ag3 99.35(10) . . ?
C62 P4 Ag1 111.74(9) . . ?
C62 P4 C63 103.95(13) . . ?
C63 P4 Ag1 108.96(10) . . ?
C69 P4 Ag1 120.60(10) . . ?
C69 P4 C62 105.80(13) . . ?
C69 P4 C63 104.35(13) . . ?
C75 O1 Ag3 114.2(3) . . ?
C78 O1 Ag3 136.0(3) . . ?
C78 O1 C75 107.4(4) . . ?
C1 N1 Ag1 126.95(19) . . ?
C1 N1 C2 117.4(2) . . ?
C2 N1 Ag1 115.65(18) . . ?
C1 N2 Ag2 121.26(19) . . ?
C1 N2 C20 115.9(2) . . ?
C20 N2 Ag2 121.23(18) . . ?
C38 N3 Ag3 126.8(2) . . ?
C38 N3 C39 117.7(2) . . ?
C39 N3 Ag3 115.12(18) . . ?
C38 N4 Ag2 121.18(19) . . ?
C38 N4 C57 115.7(2) . . ?
C57 N4 Ag2 120.82(18) . . ?
N1 C1 N2 125.6(3) . . ?
N1 C1 H1 117.2 . . ?
N2 C1 H1 117.2 . . ?
C3 C2 N1 122.8(3) . . ?
C3 C2 C7 119.6(3) . . ?
C7 C2 N1 117.6(3) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.3(3) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.2(3) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 120.1 . . ?
C6 C5 C4 119.8(3) . . ?
C6 C5 H5 120.1 . . ?
C5 C6 H6 119.5 . . ?
C5 C6 C7 121.1(3) . . ?
C7 C6 H6 119.5 . . ?
C2 C7 P2 116.7(2) . . ?
C6 C7 P2 124.1(2) . . ?
C6 C7 C2 119.0(3) . . ?
C9 C8 P2 123.2(3) . . ?
C13 C8 P2 118.2(3) . . ?
C13 C8 C9 118.6(3) . . ?
C8 C9 H9 119.9 . . ?
C8 C9 C10 120.2(4) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.5(4) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 120.1 . . ?
C12 C11 C10 119.9(4) . . ?
C12 C11 H11 120.1 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 119.9(4) . . ?
C13 C12 H12 120.0 . . ?
C8 C13 C12 121.0(4) . . ?
C8 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C15 C14 P2 117.5(2) . . ?
C15 C14 C19 119.0(3) . . ?
C19 C14 P2 123.5(2) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.6(3) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.1(3) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.3 . . ?
C18 C17 C16 119.5(3) . . ?
C18 C17 H17 120.3 . . ?
C17 C18 H18 119.4 . . ?
C19 C18 C17 121.1(3) . . ?
C19 C18 H18 119.4 . . ?
C14 C19 H19 120.1 . . ?
C18 C19 C14 119.8(3) . . ?
C18 C19 H19 120.1 . . ?
C21 C20 N2 120.6(3) . . ?
C21 C20 C25 119.6(3) . . ?
C25 C20 N2 119.9(2) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.4(3) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.2(3) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.2(3) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 119.7 . . ?
C23 C24 C25 120.5(3) . . ?
C25 C24 H24 119.7 . . ?
C20 C25 P1 117.2(2) . . ?
C24 C25 P1 123.4(2) . . ?
C24 C25 C20 119.1(3) . . ?
C27 C26 P1 119.5(2) . . ?
C27 C26 C31 119.2(3) . . ?
C31 C26 P1 121.2(2) . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C28 120.4(3) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 120.1 . . ?
C29 C28 C27 119.9(3) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 H29 119.8 . . ?
C28 C29 C30 120.5(3) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 119.9(3) . . ?
C31 C30 H30 120.0 . . ?
C26 C31 H31 119.9 . . ?
C30 C31 C26 120.2(3) . . ?
C30 C31 H31 119.9 . . ?
C33 C32 P1 122.4(2) . . ?
C33 C32 C37 118.4(3) . . ?
C37 C32 P1 118.8(2) . . ?
C32 C33 H33 120.1 . . ?
C32 C33 C34 119.9(3) . . ?
C34 C33 H33 120.1 . . ?
C33 C34 H34 119.6 . . ?
C35 C34 C33 120.7(3) . . ?
C35 C34 H34 119.6 . . ?
C34 C35 H35 119.9 . . ?
C34 C35 C36 120.2(3) . . ?
C36 C35 H35 119.9 . . ?
C35 C36 H36 120.1 . . ?
C37 C36 C35 119.8(3) . . ?
C37 C36 H36 120.1 . . ?
C32 C37 H37 119.5 . . ?
C36 C37 C32 121.0(3) . . ?
C36 C37 H37 119.5 . . ?
N3 C38 N4 125.5(3) . . ?
N3 C38 H38 117.3 . . ?
N4 C38 H38 117.3 . . ?
C40 C39 N3 123.1(3) . . ?
C40 C39 C44 119.4(3) . . ?
C44 C39 N3 117.5(3) . . ?
C39 C40 H40 119.7 . . ?
C41 C40 C39 120.5(3) . . ?
C41 C40 H40 119.7 . . ?
C40 C41 H41 120.0 . . ?
C40 C41 C42 120.1(3) . . ?
C42 C41 H41 120.0 . . ?
C41 C42 H42 120.1 . . ?
C43 C42 C41 119.9(3) . . ?
C43 C42 H42 120.1 . . ?
C42 C43 H43 119.8 . . ?
C42 C43 C44 120.4(3) . . ?
C44 C43 H43 119.8 . . ?
C39 C44 P3 115.3(2) . . ?
C43 C44 P3 124.9(3) . . ?
C43 C44 C39 119.7(3) . . ?
C46 C45 P3 118.0(2) . . ?
C50 C45 P3 123.2(3) . . ?
C50 C45 C46 118.6(3) . . ?
C45 C46 H46 119.5 . . ?
C45 C46 C47 121.0(3) . . ?
C47 C46 H46 119.5 . . ?
C46 C47 H47 120.3 . . ?
C48 C47 C46 119.4(4) . . ?
C48 C47 H47 120.3 . . ?
C47 C48 H48 119.8 . . ?
C49 C48 C47 120.3(3) . . ?
C49 C48 H48 119.8 . . ?
C48 C49 H49 119.6 . . ?
C48 C49 C50 120.8(3) . . ?
C50 C49 H49 119.6 . . ?
C45 C50 C49 119.9(3) . . ?
C45 C50 H50 120.1 . . ?
C49 C50 H50 120.1 . . ?
C52 C51 P3 117.2(2) . . ?
C56 C51 P3 123.7(2) . . ?
C56 C51 C52 118.9(3) . . ?
C51 C52 H52 119.6 . . ?
C53 C52 C51 120.7(3) . . ?
C53 C52 H52 119.6 . . ?
C52 C53 H53 120.1 . . ?
C52 C53 C54 119.8(4) . . ?
C54 C53 H53 120.1 . . ?
C53 C54 H54 120.2 . . ?
C55 C54 C53 119.6(3) . . ?
C55 C54 H54 120.2 . . ?
C54 C55 H55 119.7 . . ?
C54 C55 C56 120.7(3) . . ?
C56 C55 H55 119.7 . . ?
C51 C56 H56 119.9 . . ?
C55 C56 C51 120.3(3) . . ?
C55 C56 H56 119.9 . . ?
C58 C57 N4 120.6(3) . . ?
C58 C57 C62 119.2(3) . . ?
C62 C57 N4 120.2(2) . . ?
C57 C58 H58 119.8 . . ?
C59 C58 C57 120.4(3) . . ?
C59 C58 H58 119.8 . . ?
C58 C59 H59 119.9 . . ?
C60 C59 C58 120.2(3) . . ?
C60 C59 H59 119.9 . . ?
C59 C60 H60 120.1 . . ?
C59 C60 C61 119.8(3) . . ?
C61 C60 H60 120.1 . . ?
C60 C61 H61 119.6 . . ?
C60 C61 C62 120.8(3) . . ?
C62 C61 H61 119.6 . . ?
C57 C62 P4 118.7(2) . . ?
C61 C62 P4 121.7(2) . . ?
C61 C62 C57 119.5(3) . . ?
C64 C63 P4 117.4(2) . . ?
C68 C63 P4 123.1(2) . . ?
C68 C63 C64 119.5(3) . . ?
C63 C64 H64 119.7 . . ?
C65 C64 C63 120.5(3) . . ?
C65 C64 H64 119.7 . . ?
C64 C65 H65 120.1 . . ?
C64 C65 C66 119.7(4) . . ?
C66 C65 H65 120.1 . . ?
C65 C66 H66 119.8 . . ?
C67 C66 C65 120.3(3) . . ?
C67 C66 H66 119.8 . . ?
C66 C67 H67 119.7 . . ?
C66 C67 C68 120.6(3) . . ?
C68 C67 H67 119.7 . . ?
C63 C68 C67 119.3(3) . . ?
C63 C68 H68 120.3 . . ?
C67 C68 H68 120.3 . . ?
C70 C69 P4 119.0(2) . . ?
C70 C69 C74 119.5(3) . . ?
C74 C69 P4 121.5(2) . . ?
C69 C70 H70 120.1 . . ?
C69 C70 C71 119.8(3) . . ?
C71 C70 H70 120.1 . . ?
C70 C71 H71 119.9 . . ?
C72 C71 C70 120.2(3) . . ?
C72 C71 H71 119.9 . . ?
C71 C72 H72 120.0 . . ?
C73 C72 C71 120.1(3) . . ?
C73 C72 H72 120.0 . . ?
C72 C73 H73 119.9 . . ?
C72 C73 C74 120.2(3) . . ?
C74 C73 H73 119.9 . . ?
C69 C74 H74 119.9 . . ?
C73 C74 C69 120.2(3) . . ?
C73 C74 H74 119.9 . . ?
O1 C75 H75A 110.1 . . ?
O1 C75 H75B 110.1 . . ?
O1 C75 C76 107.8(4) . . ?
H75A C75 H75B 108.5 . . ?
C76 C75 H75A 110.1 . . ?
C76 C75 H75B 110.1 . . ?
C75 C76 H76A 110.7 . . ?
C75 C76 H76B 110.7 . . ?
C75 C76 C77 105.1(4) . . ?
H76A C76 H76B 108.8 . . ?
C77 C76 H76A 110.7 . . ?
C77 C76 H76B 110.7 . . ?
C76 C77 H77A 111.0 . . ?
C76 C77 H77B 111.0 . . ?
H77A C77 H77B 109.0 . . ?
C78 C77 C76 104.0(4) . . ?
C78 C77 H77A 111.0 . . ?
C78 C77 H77B 111.0 . . ?
O1 C78 C77 107.0(4) . . ?
O1 C78 H78A 110.3 . . ?
O1 C78 H78B 110.3 . . ?
C77 C78 H78A 110.3 . . ?
C77 C78 H78B 110.3 . . ?
H78A C78 H78B 108.6 . . ?
C94 O5 C91 110.1 . . ?
O5 C91 H91A 110.5 . . ?
O5 C91 H91B 110.5 . . ?
O5 C91 C92 106.3 . . ?
H91A C91 H91B 108.7 . . ?
C92 C91 H91A 110.5 . . ?
C92 C91 H91B 110.5 . . ?
C91 C92 H92A 111.4 . . ?
C91 C92 H92B 111.4 . . ?
C91 C92 C93 101.8 . . ?
H92A C92 H92B 109.3 . . ?
C93 C92 H92A 111.4 . . ?
C93 C92 H92B 111.4 . . ?
C92 C93 H93A 111.4 . . ?
C92 C93 H93B 111.4 . . ?
H93A C93 H93B 109.3 . . ?
C94 C93 C92 101.8 . . ?
C94 C93 H93A 111.4 . . ?
C94 C93 H93B 111.4 . . ?
O5 C94 C93 106.3 . . ?
O5 C94 H94A 110.5 . . ?
O5 C94 H94B 110.5 . . ?
C93 C94 H94A 110.5 . . ?
C93 C94 H94B 110.5 . . ?
H94A C94 H94B 108.7 . . ?
F1 B1 F3 104.7(5) . . ?
F2 B1 F1 110.0(5) . . ?
F2 B1 F3 102.1(5) . . ?
F4 B1 F1 118.8(7) . . ?
F4 B1 F2 113.8(6) . . ?
F4 B1 F3 105.5(5) . . ?
C79 O2 C82B 107.2(6) . . ?
C82A O2 C79 106.8(6) . . ?
O2 C79 H79A 110.2 . . ?
O2 C79 H79B 110.2 . . ?
O2 C79 C80 107.6(5) . . ?
H79A C79 H79B 108.5 . . ?
C80 C79 H79A 110.2 . . ?
C80 C79 H79B 110.2 . . ?
C79 C80 H80A 112.4 . . ?
C79 C80 H80B 112.4 . . ?
C79 C80 H80C 109.0 . . ?
C79 C80 H80D 109.0 . . ?
C79 C80 C81A 96.8(6) . . ?
H80A C80 H80B 110.0 . . ?
H80C C80 H80D 107.8 . . ?
C81A C80 H80A 112.4 . . ?
C81A C80 H80B 112.4 . . ?
C81B C80 C79 113.1(7) . . ?
C81B C80 H80C 109.0 . . ?
C81B C80 H80D 109.0 . . ?
C80 C81A H81A 111.3 . . ?
C80 C81A H81B 111.3 . . ?
H81A C81A H81B 109.2 . . ?
C82A C81A C80 102.4(8) . . ?
C82A C81A H81A 111.3 . . ?
C82A C81A H81B 111.3 . . ?
C80 C81B H81C 110.6 . . ?
C80 C81B H81D 110.6 . . ?
C80 C81B C82B 105.5(11) . . ?
H81C C81B H81D 108.8 . . ?
C82B C81B H81C 110.6 . . ?
C82B C81B H81D 110.6 . . ?
O2 C82A C81A 109.4(10) . . ?
O2 C82A H82A 109.8 . . ?
O2 C82A H82B 109.8 . . ?
C81A C82A H82A 109.8 . . ?
C81A C82A H82B 109.8 . . ?
H82A C82A H82B 108.2 . . ?
O2 C82B H82C 110.4 . . ?
O2 C82B H82D 110.4 . . ?
C81B C82B O2 106.5(11) . . ?
C81B C82B H82C 110.4 . . ?
C81B C82B H82D 110.4 . . ?
H82C C82B H82D 108.6 . . ?
C83 O3 C86 104.5(5) . . ?
O3 C83 H83A 111.4 . . ?
O3 C83 H83B 111.4 . . ?
O3 C83 C84 102.1(6) . . ?
H83A C83 H83B 109.2 . . ?
C84 C83 H83A 111.4 . . ?
C84 C83 H83B 111.4 . . ?
C83 C84 H84A 110.5 . . ?
C83 C84 H84B 110.5 . . ?
H84A C84 H84B 108.7 . . ?
C85 C84 C83 106.0(6) . . ?
C85 C84 H84A 110.5 . . ?
C85 C84 H84B 110.5 . . ?
C84 C85 H85A 111.1 . . ?
C84 C85 H85B 111.1 . . ?
H85A C85 H85B 109.0 . . ?
C86 C85 C84 103.5(6) . . ?
C86 C85 H85A 111.1 . . ?
C86 C85 H85B 111.1 . . ?
O3 C86 C85 107.2(6) . . ?
O3 C86 H86A 110.3 . . ?
O3 C86 H86B 110.3 . . ?
C85 C86 H86A 110.3 . . ?
C85 C86 H86B 110.3 . . ?
H86A C86 H86B 108.5 . . ?
C90 O4 C87 102.7(7) . . ?
O4 C87 H87A 110.0 . . ?
O4 C87 H87B 110.0 . . ?
O4 C87 C88 108.5(7) . . ?
H87A C87 H87B 108.4 . . ?
C88 C87 H87A 110.0 . . ?
C88 C87 H87B 110.0 . . ?
C87 C88 H88A 112.1 . . ?
C87 C88 H88B 112.1 . . ?
C87 C88 C89 98.4(6) . . ?
H88A C88 H88B 109.7 . . ?
C89 C88 H88A 112.1 . . ?
C89 C88 H88B 112.1 . . ?
C88 C89 H89A 111.2 . . ?
C88 C89 H89B 111.2 . . ?
H89A C89 H89B 109.1 . . ?
C90 C89 C88 103.0(7) . . ?
C90 C89 H89A 111.2 . . ?
C90 C89 H89B 111.2 . . ?
O4 C90 C89 110.4(8) . . ?
O4 C90 H90A 109.6 . . ?
O4 C90 H90B 109.6 . . ?
C89 C90 H90A 109.6 . . ?
C89 C90 H90B 109.6 . . ?
H90A C90 H90B 108.1 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_md_l2cu3dcm_z
_database_code_depnum_ccdc_archive 'CCDC 2041037'
loop_
_audit_author_name
_audit_author_address
' Michael T. Gamer'
;Karlsruhe Institute of Technology (KIT)
Germany
;
_audit_update_record             
;
2020-10-28 deposited with the CCDC.	2021-08-25 downloaded from the CCDC.
;
_audit_creation_date             2020-06-29
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3

#==============================================================================

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C74 H58 Cu3 N4 P4, F6 P, 2.5 [C4 H8 O]'
_chemical_formula_sum            'C84 H78 Cu3 F6 N4 O2.5 P5'
_chemical_formula_weight         1643.04
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.9670(7)
_cell_length_b                   16.5443(8)
_cell_length_c                   18.8209(9)
_cell_angle_alpha                65.314(4)
_cell_angle_beta                 88.001(4)
_cell_angle_gamma                73.153(4)
_cell_volume                     3763.4(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    19031
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.72
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   0.918
_shelx_estimated_absorpt_T_min   0.745
_exptl_absorpt_coefficient_mu    1.017
_exptl_absorpt_correction_T_max  0.8692
_exptl_absorpt_correction_T_min  0.3851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1752
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 1 -7 0.0466
-1 -1 7 0.0567
7 1 -6 0.1618
1 1 7 0.0620
-3 -7 3 0.1575
-6 -6 -7 0.1109
-7 -1 7 0.1837
1 -1 7 0.0832
4 7 -3 0.1245

_exptl_crystal_size_max          0.308
_exptl_crystal_size_mid          0.162
_exptl_crystal_size_min          0.086
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_unetI/netI     0.1243
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.809
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            33239
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.809
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.336
_diffrn_reflns_theta_min         2.214
_diffrn_ambient_temperature      100
_diffrn_detector                 Pilatus200K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.809
_diffrn_measurement_details      '585 frames, detector distance = 60 mm'
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Mo Genix 3D HF'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10104
_reflns_number_total             18281
_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_data_collection       'X-Area Pilatus3_SV 1.31.150.0 (STOE, 2018)'
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
PLATON (A.L.Spek, 2009)
;
_computing_data_reduction        
;
X-Area Integrate 1.73.1.0 (STOE, 2018)
X-Area LANA 1.73.2.0 (STOE, 2018)
PLATON (A.L.Spek, 2009)
;
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Diamond 4, Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.84, Darmstadt 2018
MS Word (Microsoft)
Olex2 (Dolomanov et al., 2009)
;

_refine_diff_density_max         0.696
_refine_diff_density_min         -0.811
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.929
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1037
_refine_ls_number_reflns         18281
_refine_ls_number_restraints     141
_refine_ls_R_factor_all          0.1183
_refine_ls_R_factor_gt           0.0584
_refine_ls_restrained_S_all      0.926
_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)+(0.0704P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1269
_refine_ls_wR_factor_ref         0.1471
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 N3A-C38A \\sim N3B-C38B \\sim N4A-C38A \\sim N4B-C38B
 with sigma of 0.002
 C44B-C39B \\sim C44B-C43 \\sim C43-C42 \\sim C42-C41B \\sim C41B-C40B \\sim
C40B-C39B
 with sigma of 0.01
 N1A-C1A \\sim N1B-C1B \\sim N2B-C1B \\sim N2A-C1A
 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
C38B \\sim C38A: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004 within 2A
C27A \\sim C27B: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
C28A \\sim C28B: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
C39A \\sim C39B: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
C40A \\sim C40B: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
N2A \\sim N2B: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
N4A \\sim N4B: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
N3A \\sim N3B: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
C21A \\sim C21B: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
C22A \\sim C22B: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
N1A \\sim N1B: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
C20A \\sim C20B: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
C42 \\sim C43 \\sim C39B \\sim C40B \\sim C41B \\sim C44B: within 2A with sigma
of 0.005 and sigma for terminal atoms of 0.01 within 2A
C1B \\sim C1A: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004 within 2A
4. Others
 Sof(C1B)=Sof(H1B)=Sof(H23A)=Sof(H29A)=Sof(C38B)=Sof(H38B)=Sof(H42A)=Sof(H43A)=
 Sof(Cu1B)=Sof(Cu2B)=Sof(Cu3B)=Sof(N1B)=Sof(N2B)=Sof(N3B)=Sof(N4B)=Sof(C20B)=
 Sof(C21B)=Sof(H21B)=Sof(C22B)=Sof(H22B)=Sof(C27B)=Sof(H27B)=Sof(C28B)=
 Sof(H28B)=Sof(C39B)=Sof(C40B)=Sof(H40B)=Sof(C41B)=Sof(H41B)=Sof(C44B)=1-FVAR(1)
 Sof(H23)=Sof(H29)=Sof(H42)=Sof(H43)=Sof(Cu1A)=Sof(Cu2A)=Sof(Cu3A)=Sof(N1A)=
 Sof(N2A)=Sof(N3A)=Sof(N4A)=Sof(C20A)=Sof(C21A)=Sof(H21A)=Sof(C22A)=Sof(H22A)=
 Sof(C27A)=Sof(H27A)=Sof(C28A)=Sof(H28A)=Sof(C39A)=Sof(C40A)=Sof(H40A)=
 Sof(C41A)=Sof(H41A)=Sof(C44A)=Sof(C38A)=Sof(H38A)=Sof(C1A)=Sof(H1A)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C75(H75A,H75B), C76(H76A,H76B), C77(H77A,H77B), C78(H78A,H78B)
5.b Aromatic/amide H refined with riding coordinates:
 C1B(H1B), C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11),
 C12(H12), C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19),
 C23(H23A), C23(H23), C24(H24), C29(H29), C29(H29A), C30(H30), C31(H31),
 C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C38B(H38B), C42(H42),
 C42(H42A), C43(H43A), C43(H43), C46(H46), C47(H47), C48(H48), C49(H49),
 C50(H50), C52(H52), C53(H53), C54(H54), C55(H55), C56(H56), C58(H58), C59(H59),
  C60(H60), C61(H61), C64(H64), C65(H65), C66(H66), C67(H67), C68(H68),
 C70(H70), C71(H71), C72(H72), C73(H73), C74(H74), C21A(H21A), C22A(H22A),
 C27A(H27A), C28A(H28A), C40A(H40A), C41A(H41A), C21B(H21B), C22B(H22B),
 C27B(H27B), C28B(H28B), C40B(H40B), C41B(H41B), C38A(H38A), C1A(H1A)
;
_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
P1 P 0.38087(7) 0.65994(7) 0.10624(6) 0.0190(2) Uani 1 1 d . . . . .
P2 P 0.68323(7) 0.41089(7) 0.36694(6) 0.0188(2) Uani 1 1 d . . . . .
P3 P 0.17805(8) 0.51420(8) 0.19088(6) 0.0241(2) Uani 1 1 d . . . . .
P4 P 0.53056(7) 0.21249(7) 0.42287(5) 0.0183(2) Uani 1 1 d . . . . .
C1B C 0.5325(19) 0.3673(12) 0.1881(14) 0.017(2) Uani 0.1580(11) 1 d D U P A 2
H1B H 0.592070 0.342690 0.168457 0.020 Uiso 0.1580(11) 1 calc R U P A 2
C2 C 0.5437(3) 0.5211(3) 0.0910(2) 0.0234(9) Uani 1 1 d . . . . .
C3 C 0.6182(3) 0.4905(3) 0.0484(2) 0.0283(9) Uani 1 1 d . . . . .
H3 H 0.656907 0.426501 0.069457 0.034 Uiso 1 1 calc R U . . .
C4 C 0.6361(3) 0.5510(3) -0.0228(2) 0.0306(10) Uani 1 1 d . . . . .
H4 H 0.686982 0.528393 -0.050598 0.037 Uiso 1 1 calc R U . . .
C5 C 0.5817(3) 0.6442(3) -0.0549(2) 0.0333(10) Uani 1 1 d . . . . .
H5 H 0.596060 0.686341 -0.103663 0.040 Uiso 1 1 calc R U . . .
C6 C 0.5055(3) 0.6753(3) -0.0145(2) 0.0267(9) Uani 1 1 d . . . . .
H6 H 0.466685 0.739259 -0.036897 0.032 Uiso 1 1 calc R U . . .
C7 C 0.4842(3) 0.6155(3) 0.0577(2) 0.0185(8) Uani 1 1 d . . . . .
C8 C 0.2930(3) 0.7551(3) 0.0241(2) 0.0204(8) Uani 1 1 d . . . . .
C9 C 0.2933(3) 0.8470(3) -0.0038(2) 0.0262(9) Uani 1 1 d . . . . .
H9 H 0.338020 0.862819 0.021386 0.031 Uiso 1 1 calc R U . . .
C10 C 0.2277(3) 0.9165(3) -0.0692(2) 0.0336(10) Uani 1 1 d . . . . .
H10 H 0.228622 0.979257 -0.088968 0.040 Uiso 1 1 calc R U . . .
C11 C 0.1623(3) 0.8936(3) -0.1047(2) 0.0393(12) Uani 1 1 d . . . . .
H11 H 0.117603 0.940606 -0.148949 0.047 Uiso 1 1 calc R U . . .
C12 C 0.1613(3) 0.8021(3) -0.0761(2) 0.0347(11) Uani 1 1 d . . . . .
H12 H 0.115373 0.786830 -0.100724 0.042 Uiso 1 1 calc R U . . .
C13 C 0.2260(3) 0.7327(3) -0.0123(2) 0.0264(9) Uani 1 1 d . . . . .
H13 H 0.224899 0.669987 0.006769 0.032 Uiso 1 1 calc R U . . .
C14 C 0.4316(3) 0.7208(3) 0.1499(2) 0.0264(9) Uani 1 1 d . . . . .
C15 C 0.5306(3) 0.7216(3) 0.1473(3) 0.0345(11) Uani 1 1 d . . . . .
H15 H 0.574685 0.690942 0.120463 0.041 Uiso 1 1 calc R U . . .
C16 C 0.5663(4) 0.7669(3) 0.1835(3) 0.0477(13) Uani 1 1 d . . . . .
H16 H 0.633986 0.767903 0.180967 0.057 Uiso 1 1 calc R U . . .
C17 C 0.5024(4) 0.8100(3) 0.2229(3) 0.0497(14) Uani 1 1 d . . . . .
H17 H 0.526445 0.840326 0.248297 0.060 Uiso 1 1 calc R U . . .
C18 C 0.4034(4) 0.8098(3) 0.2262(3) 0.0430(12) Uani 1 1 d . . . . .
H18 H 0.359901 0.840564 0.253244 0.052 Uiso 1 1 calc R U . . .
C19 C 0.3673(3) 0.7649(3) 0.1901(2) 0.0347(11) Uani 1 1 d . . . . .
H19 H 0.299465 0.764205 0.192794 0.042 Uiso 1 1 calc R U . . .
C23 C 0.6667(3) 0.0185(3) 0.3388(2) 0.0318(10) Uani 1 1 d . . . . .
H23A H 0.710262 -0.043637 0.357124 0.038 Uiso 0.1580(11) 1 calc R U P A 2
H23 H 0.689733 -0.047538 0.358111 0.038 Uiso 0.8420(11) 1 calc R U P A 1
C24 C 0.6233(3) 0.0588(3) 0.3874(2) 0.0267(9) Uani 1 1 d . . . . .
H24 H 0.617457 0.019736 0.440269 0.032 Uiso 1 1 calc R U . . .
C25 C 0.5877(3) 0.1548(3) 0.3616(2) 0.0205(8) Uani 1 1 d . . . . .
C26 C 0.3997(3) 0.2175(3) 0.4190(2) 0.0196(8) Uani 1 1 d . . . . .
C29 C 0.1983(3) 0.2247(3) 0.4240(2) 0.0335(10) Uani 1 1 d . . . . .
H29 H 0.130258 0.225145 0.429451 0.040 Uiso 0.8420(11) 1 calc R U P A 1
H29A H 0.130679 0.247439 0.401300 0.040 Uiso 0.1580(11) 1 calc R U P A 2
C30 C 0.2687(3) 0.1487(3) 0.4207(2) 0.0281(9) Uani 1 1 d . . . . .
H30 H 0.248636 0.098857 0.419911 0.034 Uiso 1 1 calc R U . . .
C31 C 0.3691(3) 0.1451(3) 0.4186(2) 0.0237(9) Uani 1 1 d . . . . .
H31 H 0.417577 0.092332 0.416875 0.028 Uiso 1 1 calc R U . . .
C32 C 0.5803(3) 0.1301(3) 0.5235(2) 0.0213(8) Uani 1 1 d . . . . .
C33 C 0.5162(3) 0.1026(3) 0.5814(2) 0.0270(9) Uani 1 1 d . . . . .
H33 H 0.445876 0.121103 0.567486 0.032 Uiso 1 1 calc R U . . .
C34 C 0.5554(4) 0.0479(3) 0.6596(2) 0.0360(11) Uani 1 1 d . . . . .
H34 H 0.512178 0.027445 0.698829 0.043 Uiso 1 1 calc R U . . .
C35 C 0.6551(4) 0.0239(3) 0.6798(2) 0.0342(11) Uani 1 1 d . . . . .
H35 H 0.680676 -0.011298 0.733584 0.041 Uiso 1 1 calc R U . . .
C36 C 0.7201(3) 0.0493(3) 0.6242(3) 0.0367(11) Uani 1 1 d . . . . .
H36 H 0.790144 0.030238 0.639071 0.044 Uiso 1 1 calc R U . . .
C37 C 0.6819(3) 0.1037(3) 0.5452(2) 0.0310(10) Uani 1 1 d . . . . .
H37 H 0.726229 0.122445 0.506417 0.037 Uiso 1 1 calc R U . . .
C38B C 0.3723(13) 0.516(2) 0.353(3) 0.0180(19) Uani 0.1580(11) 1 d D U P A 2
H38B H 0.337107 0.574725 0.352906 0.022 Uiso 0.1580(11) 1 calc R U P A 2
C42 C 0.0019(3) 0.5395(3) 0.3636(2) 0.0238(8) Uani 1 1 d D U . . .
H42 H -0.064429 0.539003 0.376131 0.029 Uiso 0.8420(11) 1 calc R U P A 1
H42A H -0.065973 0.547920 0.375359 0.029 Uiso 0.1580(11) 1 calc R U P A 2
C43 C 0.0358(3) 0.5285(3) 0.2976(2) 0.0219(8) Uani 1 1 d D U . . .
H43A H -0.009243 0.530215 0.259971 0.026 Uiso 0.1580(11) 1 calc R U P A 2
H43 H -0.007414 0.518997 0.265947 0.026 Uiso 0.8420(11) 1 calc R U P A 1
C45 C 0.0769(3) 0.5912(3) 0.1130(2) 0.0239(9) Uani 1 1 d . . . . .
C46 C 0.0146(3) 0.6741(3) 0.1118(2) 0.0326(10) Uani 1 1 d . . . . .
H46 H 0.020325 0.688722 0.154939 0.039 Uiso 1 1 calc R U . . .
C47 C -0.0564(4) 0.7362(3) 0.0479(3) 0.0402(11) Uani 1 1 d . . . . .
H47 H -0.098930 0.792915 0.047238 0.048 Uiso 1 1 calc R U . . .
C48 C -0.0642(4) 0.7142(3) -0.0143(3) 0.0423(12) Uani 1 1 d . . . . .
H48 H -0.112966 0.756118 -0.057676 0.051 Uiso 1 1 calc R U . . .
C49 C -0.0024(3) 0.6326(3) -0.0148(2) 0.0324(10) Uani 1 1 d . . . . .
H49 H -0.007679 0.618965 -0.058504 0.039 Uiso 1 1 calc R U . . .
C50 C 0.0678(3) 0.5703(3) 0.0493(2) 0.0270(9) Uani 1 1 d . . . . .
H50 H 0.109650 0.513348 0.049771 0.032 Uiso 1 1 calc R U . . .
C51 C 0.1799(3) 0.3975(3) 0.2060(2) 0.0247(9) Uani 1 1 d . . . . .
C52 C 0.0926(3) 0.3732(3) 0.2085(2) 0.0293(10) Uani 1 1 d . . . . .
H52 H 0.029408 0.418091 0.202913 0.035 Uiso 1 1 calc R U . . .
C53 C 0.0963(4) 0.2846(3) 0.2190(2) 0.0361(11) Uani 1 1 d . . . . .
H53 H 0.035980 0.268520 0.220595 0.043 Uiso 1 1 calc R U . . .
C54 C 0.1877(4) 0.2201(3) 0.2272(2) 0.0444(13) Uani 1 1 d . . . . .
H54 H 0.190828 0.159372 0.233244 0.053 Uiso 1 1 calc R U . . .
C55 C 0.2753(4) 0.2432(3) 0.2267(3) 0.0454(13) Uani 1 1 d . . . . .
H55 H 0.338505 0.197812 0.233523 0.054 Uiso 1 1 calc R U . . .
C56 C 0.2717(3) 0.3318(3) 0.2162(2) 0.0387(11) Uani 1 1 d . . . . .
H56 H 0.332049 0.347305 0.216090 0.046 Uiso 1 1 calc R U . . .
C57 C 0.5195(3) 0.5528(3) 0.3758(2) 0.0259(9) Uani 1 1 d . . . . .
C58 C 0.4784(3) 0.6250(3) 0.3981(3) 0.0338(11) Uani 1 1 d . . . . .
H58 H 0.407615 0.653035 0.391040 0.041 Uiso 1 1 calc R U . . .
C59 C 0.5385(3) 0.6567(3) 0.4303(3) 0.0391(12) Uani 1 1 d . . . . .
H59 H 0.508919 0.704116 0.447342 0.047 Uiso 1 1 calc R U . . .
C60 C 0.6422(3) 0.6191(3) 0.4379(3) 0.0346(11) Uani 1 1 d . . . . .
H60 H 0.684058 0.643199 0.457187 0.042 Uiso 1 1 calc R U . . .
C61 C 0.6838(3) 0.5474(3) 0.4173(2) 0.0272(9) Uani 1 1 d . . . . .
H61 H 0.754790 0.521148 0.423628 0.033 Uiso 1 1 calc R U . . .
C62 C 0.6244(3) 0.5116(3) 0.3873(2) 0.0199(8) Uani 1 1 d . . . . .
C63 C 0.7866(3) 0.3423(3) 0.4451(2) 0.0219(8) Uani 1 1 d . . . . .
C64 C 0.7610(3) 0.2864(3) 0.5177(2) 0.0278(9) Uani 1 1 d . . . . .
H64 H 0.694250 0.283033 0.523132 0.033 Uiso 1 1 calc R U . . .
C65 C 0.8331(3) 0.2358(3) 0.5817(2) 0.0345(10) Uani 1 1 d . . . . .
H65 H 0.815974 0.197247 0.630978 0.041 Uiso 1 1 calc R U . . .
C66 C 0.9301(3) 0.2415(3) 0.5738(3) 0.0361(11) Uani 1 1 d . . . . .
H66 H 0.978933 0.208448 0.618164 0.043 Uiso 1 1 calc R U . . .
C67 C 0.9561(3) 0.2946(3) 0.5023(3) 0.0309(10) Uani 1 1 d . . . . .
H67 H 1.023366 0.296731 0.497068 0.037 Uiso 1 1 calc R U . . .
C68 C 0.8841(3) 0.3459(3) 0.4366(2) 0.0261(9) Uani 1 1 d . . . . .
H68 H 0.902232 0.382561 0.387055 0.031 Uiso 1 1 calc R U . . .
C69 C 0.7443(3) 0.4533(3) 0.2780(2) 0.0226(9) Uani 1 1 d . . . . .
C70 C 0.7543(3) 0.5434(3) 0.2440(2) 0.0309(10) Uani 1 1 d . . . . .
H70 H 0.731378 0.584053 0.268838 0.037 Uiso 1 1 calc R U . . .
C71 C 0.7980(3) 0.5729(4) 0.1737(3) 0.0420(12) Uani 1 1 d . . . . .
H71 H 0.804085 0.634186 0.150531 0.050 Uiso 1 1 calc R U . . .
C72 C 0.8320(3) 0.5150(4) 0.1378(3) 0.0478(14) Uani 1 1 d . . . . .
H72 H 0.861369 0.536096 0.089716 0.057 Uiso 1 1 calc R U . . .
C73 C 0.8239(3) 0.4258(4) 0.1710(3) 0.0439(13) Uani 1 1 d . . . . .
H73 H 0.848485 0.385340 0.146125 0.053 Uiso 1 1 calc R U . . .
C74 C 0.7801(3) 0.3950(3) 0.2407(2) 0.0311(10) Uani 1 1 d . . . . .
H74 H 0.774443 0.333624 0.263182 0.037 Uiso 1 1 calc R U . . .
Cu1A Cu 0.31293(4) 0.56100(4) 0.19083(3) 0.01533(14) Uani 0.8420(11) 1 d . . P
A 1
Cu2A Cu 0.49789(4) 0.50372(4) 0.24696(3) 0.01542(14) Uani 0.8420(11) 1 d . . P
A 1
Cu3A Cu 0.57786(5) 0.33990(4) 0.35538(4) 0.01584(14) Uani 0.8420(11) 1 d . . P
A 1
N1A N 0.5352(3) 0.4608(2) 0.1692(2) 0.0159(8) Uani 0.8420(11) 1 d D U P A 1
N2A N 0.5728(3) 0.3089(2) 0.26240(18) 0.0160(8) Uani 0.8420(11) 1 d D U P A 1
N3A N 0.2930(2) 0.5429(2) 0.30185(19) 0.0152(7) Uani 0.8420(11) 1 d D U P A 1
N4A N 0.4567(3) 0.5320(3) 0.3320(2) 0.0154(8) Uani 0.8420(11) 1 d D U P A 1
C20A C 0.6001(4) 0.2117(4) 0.2839(3) 0.0211(11) Uani 0.8420(11) 1 d . U P A 1
C21A C 0.6450(4) 0.1698(4) 0.2343(3) 0.0289(13) Uani 0.8420(11) 1 d . U P A 1
H21A H 0.653288 0.207617 0.181705 0.035 Uiso 0.8420(11) 1 calc R U P A 1
C22A C 0.6768(4) 0.0736(5) 0.2624(5) 0.0313(16) Uani 0.8420(11) 1 d . U P A 1
H22A H 0.705745 0.045511 0.228689 0.038 Uiso 0.8420(11) 1 calc R U P A 1
C27A C 0.3276(4) 0.2969(3) 0.4163(3) 0.0202(10) Uani 0.8420(11) 1 d . U P A 1
H27A H 0.347242 0.348802 0.412412 0.024 Uiso 0.8420(11) 1 calc R U P A 1
C28A C 0.2263(3) 0.3011(3) 0.4192(3) 0.0204(10) Uani 0.8420(11) 1 d . U P A 1
H28A H 0.177109 0.355317 0.417962 0.024 Uiso 0.8420(11) 1 calc R U P A 1
C39A C 0.1949(4) 0.5428(3) 0.3247(3) 0.0164(10) Uani 0.8420(11) 1 d . U P A 1
C40A C 0.1599(4) 0.5541(3) 0.3920(3) 0.0201(10) Uani 0.8420(11) 1 d . U P A 1
H40A H 0.202246 0.563664 0.424190 0.024 Uiso 0.8420(11) 1 calc R U P A 1
C41A C 0.0639(4) 0.5513(10) 0.4115(7) 0.027(2) Uani 0.8420(11) 1 d . . P A 1
H41A H 0.040924 0.557556 0.457570 0.032 Uiso 0.8420(11) 1 calc R U P A 1
C44A C 0.1300(4) 0.5308(7) 0.2765(4) 0.021(2) Uani 0.8420(11) 1 d . . P A 1
Cu1B Cu 0.3386(2) 0.5175(2) 0.17049(18) 0.0234(8) Uani 0.1580(11) 1 d . . P A 2
Cu2B Cu 0.4021(2) 0.3741(2) 0.30208(16) 0.0203(8) Uani 0.1580(11) 1 d . . P A 2
Cu3B Cu 0.5550(3) 0.3495(2) 0.3889(2) 0.0227(9) Uani 0.1580(11) 1 d . . P A 2
N1B N 0.4816(15) 0.4565(11) 0.1510(10) 0.015(3) Uani 0.1580(11) 1 d D U P A 2
N2B N 0.5022(15) 0.3116(12) 0.2518(10) 0.015(3) Uani 0.1580(11) 1 d D U P A 2
N3B N 0.3249(13) 0.4699(12) 0.3313(10) 0.015(3) Uani 0.1580(11) 1 d D U P A 2
N4B N 0.4705(12) 0.4786(15) 0.3732(12) 0.022(3) Uani 0.1580(11) 1 d D U P A 2
C20B C 0.556(2) 0.215(2) 0.281(2) 0.021(4) Uani 0.1580(11) 1 d . U P A 2
C21B C 0.592(2) 0.178(2) 0.2307(19) 0.029(4) Uani 0.1580(11) 1 d . U P A 2
H21B H 0.586530 0.217576 0.176260 0.035 Uiso 0.1580(11) 1 calc R U P A 2
C22B C 0.639(3) 0.081(3) 0.257(3) 0.030(4) Uani 0.1580(11) 1 d . U P A 2
H22B H 0.652007 0.056242 0.219210 0.036 Uiso 0.1580(11) 1 calc R U P A 2
C27B C 0.330(2) 0.265(2) 0.4551(16) 0.024(3) Uani 0.1580(11) 1 d . U P A 2
H27B H 0.352698 0.300167 0.475881 0.029 Uiso 0.1580(11) 1 calc R U P A 2
C28B C 0.235(2) 0.2630(19) 0.4623(15) 0.022(3) Uani 0.1580(11) 1 d . U P A 2
H28B H 0.194358 0.288658 0.493894 0.026 Uiso 0.1580(11) 1 calc R U P A 2
C39B C 0.217(2) 0.5020(19) 0.3364(14) 0.017(3) Uani 0.1580(11) 1 d D U P A 2
C40B C 0.178(2) 0.5126(19) 0.4015(15) 0.019(3) Uani 0.1580(11) 1 d D U P A 2
H40B H 0.224541 0.502312 0.442538 0.023 Uiso 0.1580(11) 1 calc R U P A 2
C41B C 0.0772(17) 0.537(6) 0.411(4) 0.020(3) Uani 0.1580(11) 1 d D U P A 2
H41B H 0.057728 0.553632 0.452994 0.024 Uiso 0.1580(11) 1 calc R U P A 2
C44B C 0.1368(11) 0.515(5) 0.287(2) 0.019(3) Uani 0.1580(11) 1 d D U P A 2
P5 P 0.81634(9) 0.80571(8) 0.26199(8) 0.0376(3) Uani 1 1 d . . . . .
F1 F 0.8410(2) 0.89839(19) 0.2524(2) 0.0656(9) Uani 1 1 d . . . . .
F2 F 0.9299(2) 0.7604(2) 0.25200(19) 0.0639(9) Uani 1 1 d . . . . .
F3 F 0.8447(3) 0.7623(3) 0.35231(18) 0.0805(11) Uani 1 1 d . . . . .
F4 F 0.7031(2) 0.8514(2) 0.2715(3) 0.0903(13) Uani 1 1 d . . . . .
F5 F 0.7890(4) 0.8488(2) 0.17077(19) 0.1038(15) Uani 1 1 d . . . . .
F6 F 0.7908(2) 0.71459(18) 0.27132(19) 0.0624(9) Uani 1 1 d . . . . .
O1 O 0.1568(3) 0.9086(3) 0.22092(19) 0.0522(9) Uani 1 1 d . . . . .
C75 C 0.0853(4) 0.8699(4) 0.2070(3) 0.0462(13) Uani 1 1 d . . . . .
H75A H 0.020752 0.891579 0.226677 0.055 Uiso 1 1 calc R U . . .
H75B H 0.110036 0.800828 0.233507 0.055 Uiso 1 1 calc R U . . .
C76 C 0.0723(4) 0.9037(4) 0.1186(3) 0.0484(13) Uani 1 1 d . . . . .
H76A H 0.001420 0.917543 0.099954 0.058 Uiso 1 1 calc R U . . .
H76B H 0.115617 0.856574 0.102346 0.058 Uiso 1 1 calc R U . . .
C77 C 0.1042(4) 0.9924(4) 0.0866(3) 0.0545(14) Uani 1 1 d . . . . .
H77A H 0.160826 0.987278 0.053983 0.065 Uiso 1 1 calc R U . . .
H77B H 0.047458 1.047738 0.054624 0.065 Uiso 1 1 calc R U . . .
C78 C 0.1355(5) 0.9985(4) 0.1590(3) 0.0607(16) Uani 1 1 d . . . . .
H78A H 0.195792 1.019998 0.151355 0.073 Uiso 1 1 calc R U . . .
H78B H 0.080727 1.043214 0.170813 0.073 Uiso 1 1 calc R U . . .
C38A C 0.3624(2) 0.5411(4) 0.3493(5) 0.0183(11) Uani 0.8420(11) 1 d D U P A 1
H38A H 0.344170 0.546511 0.396648 0.022 Uiso 0.8420(11) 1 calc R U P A 1
C1A C 0.5616(3) 0.3705(2) 0.1886(3) 0.0174(12) Uani 0.8420(11) 1 d D U P A 1
H1A H 0.572871 0.349347 0.148340 0.021 Uiso 0.8420(11) 1 calc R U P A 1


_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
P1 C7 1.820(4) . ?
P1 C8 1.830(4) . ?
P1 C14 1.826(4) . ?
P1 Cu1A 2.1755(11) . ?
P1 Cu1B 2.396(3) . ?
P2 C62 1.820(4) . ?
P2 C63 1.828(4) . ?
P2 C69 1.813(4) . ?
P2 Cu3A 2.1978(11) . ?
P2 Cu3B 2.249(4) . ?
P3 C45 1.819(4) . ?
P3 C51 1.823(4) . ?
P3 Cu1A 2.2345(11) . ?
P3 C44A 1.819(8) . ?
P3 Cu1B 2.274(3) . ?
P3 C44B 1.89(4) . ?
P4 C25 1.814(4) . ?
P4 C26 1.809(4) . ?
P4 C32 1.820(4) . ?
P4 Cu3A 2.2372(11) . ?
P4 Cu3B 2.211(4) . ?
C1B H1B 0.9500 . ?
C1B N1B 1.318(4) . ?
C1B N2B 1.317(4) . ?
C2 C3 1.397(5) . ?
C2 C7 1.410(5) . ?
C2 N1A 1.417(5) . ?
C2 N1B 1.622(19) . ?
C3 H3 0.9500 . ?
C3 C4 1.365(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.376(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.389(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.391(5) . ?
C8 C9 1.387(5) . ?
C8 C13 1.393(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.401(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.370(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.383(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.378(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.386(6) . ?
C14 C19 1.394(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.393(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.372(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.382(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.390(6) . ?
C19 H19 0.9500 . ?
C23 H23A 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.372(5) . ?
C23 C22A 1.372(9) . ?
C23 C22B 1.44(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.386(5) . ?
C25 C20A 1.408(7) . ?
C25 C20B 1.43(3) . ?
C26 C31 1.386(5) . ?
C26 C27A 1.387(6) . ?
C26 C27B 1.40(3) . ?
C29 H29 0.9500 . ?
C29 H29A 0.9500 . ?
C29 C30 1.378(6) . ?
C29 C28A 1.397(6) . ?
C29 C28B 1.33(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.385(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.397(5) . ?
C32 C37 1.380(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.394(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.353(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.372(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.401(6) . ?
C37 H37 0.9500 . ?
C38B H38B 0.9500 . ?
C38B N3B 1.327(4) . ?
C38B N4B 1.327(4) . ?
C42 H42 0.9500 . ?
C42 H42A 0.9500 . ?
C42 C43 1.378(5) . ?
C42 C41A 1.378(7) . ?
C42 C41B 1.381(11) . ?
C43 H43A 0.9500 . ?
C43 H43 0.9500 . ?
C43 C44A 1.368(7) . ?
C43 C44B 1.382(11) . ?
C45 C46 1.387(6) . ?
C45 C50 1.399(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.396(6) . ?
C47 H47 0.9500 . ?
C47 C48 1.379(6) . ?
C48 H48 0.9500 . ?
C48 C49 1.380(6) . ?
C49 H49 0.9500 . ?
C49 C50 1.391(5) . ?
C50 H50 0.9500 . ?
C51 C52 1.382(5) . ?
C51 C56 1.377(6) . ?
C52 H52 0.9500 . ?
C52 C53 1.380(6) . ?
C53 H53 0.9500 . ?
C53 C54 1.372(6) . ?
C54 H54 0.9500 . ?
C54 C55 1.383(7) . ?
C55 H55 0.9500 . ?
C55 C56 1.380(7) . ?
C56 H56 0.9500 . ?
C57 C58 1.393(5) . ?
C57 C62 1.407(5) . ?
C57 N4A 1.424(5) . ?
C57 N4B 1.59(2) . ?
C58 H58 0.9500 . ?
C58 C59 1.379(5) . ?
C59 H59 0.9500 . ?
C59 C60 1.387(6) . ?
C60 H60 0.9500 . ?
C60 C61 1.365(5) . ?
C61 H61 0.9500 . ?
C61 C62 1.398(5) . ?
C63 C64 1.397(5) . ?
C63 C68 1.380(5) . ?
C64 H64 0.9500 . ?
C64 C65 1.386(6) . ?
C65 H65 0.9500 . ?
C65 C66 1.384(6) . ?
C66 H66 0.9500 . ?
C66 C67 1.371(6) . ?
C67 H67 0.9500 . ?
C67 C68 1.406(5) . ?
C68 H68 0.9500 . ?
C69 C70 1.403(5) . ?
C69 C74 1.391(5) . ?
C70 H70 0.9500 . ?
C70 C71 1.391(6) . ?
C71 H71 0.9500 . ?
C71 C72 1.363(7) . ?
C72 H72 0.9500 . ?
C72 C73 1.379(7) . ?
C73 H73 0.9500 . ?
C73 C74 1.386(6) . ?
C74 H74 0.9500 . ?
Cu1A Cu2A 2.5736(7) . ?
Cu1A N3A 2.005(3) . ?
Cu2A Cu3A 2.5577(8) . ?
Cu2A N1A 1.874(3) . ?
Cu2A N4A 1.875(3) . ?
Cu3A N2A 2.027(3) . ?
N1A C1A 1.318(3) . ?
N2A C20A 1.416(6) . ?
N2A C1A 1.316(3) . ?
N3A C39A 1.422(6) . ?
N3A C38A 1.327(4) . ?
N4A C38A 1.327(4) . ?
C20A C21A 1.411(8) . ?
C21A H21A 0.9500 . ?
C21A C22A 1.384(9) . ?
C22A H22A 0.9500 . ?
C27A H27A 0.9500 . ?
C27A C28A 1.396(6) . ?
C28A H28A 0.9500 . ?
C39A C40A 1.407(6) . ?
C39A C44A 1.413(8) . ?
C40A H40A 0.9500 . ?
C40A C41A 1.387(9) . ?
C41A H41A 0.9500 . ?
Cu1B Cu2B 2.564(4) . ?
Cu1B N1B 2.058(19) . ?
Cu2B Cu3B 2.567(5) . ?
Cu2B N2B 1.951(18) . ?
Cu2B N3B 1.916(18) . ?
Cu3B N4B 2.02(2) . ?
N2B C20B 1.42(4) . ?
N3B C39B 1.46(3) . ?
C20B C21B 1.33(5) . ?
C21B H21B 0.9500 . ?
C21B C22B 1.41(6) . ?
C22B H22B 0.9500 . ?
C27B H27B 0.9500 . ?
C27B C28B 1.34(4) . ?
C28B H28B 0.9500 . ?
C39B C40B 1.378(11) . ?
C39B C44B 1.381(11) . ?
C40B H40B 0.9500 . ?
C40B C41B 1.379(11) . ?
C41B H41B 0.9500 . ?
P5 F1 1.604(3) . ?
P5 F2 1.587(3) . ?
P5 F3 1.557(3) . ?
P5 F4 1.584(3) . ?
P5 F5 1.571(3) . ?
P5 F6 1.586(3) . ?
O1 C75 1.416(5) . ?
O1 C78 1.407(6) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.517(6) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C76 C77 1.528(7) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C78 1.497(6) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C38A H38A 0.9500 . ?
C1A H1A 0.9500 . ?

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 P1 C8 103.23(17) . . ?
C7 P1 C14 104.23(18) . . ?
C7 P1 Cu1A 117.95(12) . . ?
C7 P1 Cu1B 96.26(15) . . ?
C8 P1 Cu1A 114.27(13) . . ?
C8 P1 Cu1B 116.96(15) . . ?
C14 P1 C8 103.37(18) . . ?
C14 P1 Cu1A 112.23(13) . . ?
C14 P1 Cu1B 128.75(15) . . ?
C62 P2 C63 102.59(16) . . ?
C62 P2 Cu3A 113.81(13) . . ?
C62 P2 Cu3B 98.37(16) . . ?
C63 P2 Cu3A 117.04(13) . . ?
C63 P2 Cu3B 112.19(16) . . ?
C69 P2 C62 106.20(18) . . ?
C69 P2 C63 104.48(18) . . ?
C69 P2 Cu3A 111.63(13) . . ?
C69 P2 Cu3B 129.61(17) . . ?
C45 P3 C51 103.87(17) . . ?
C45 P3 Cu1A 117.32(13) . . ?
C45 P3 Cu1B 119.91(15) . . ?
C45 P3 C44B 109.6(12) . . ?
C51 P3 Cu1A 125.83(14) . . ?
C51 P3 Cu1B 105.01(17) . . ?
C51 P3 C44B 101(2) . . ?
C44A P3 C45 103.7(2) . . ?
C44A P3 C51 107.2(3) . . ?
C44A P3 Cu1A 96.0(2) . . ?
C44B P3 Cu1B 114.8(7) . . ?
C25 P4 C32 106.00(17) . . ?
C25 P4 Cu3A 94.04(13) . . ?
C25 P4 Cu3B 113.40(18) . . ?
C26 P4 C25 105.36(16) . . ?
C26 P4 C32 103.99(17) . . ?
C26 P4 Cu3A 120.80(13) . . ?
C26 P4 Cu3B 114.15(16) . . ?
C32 P4 Cu3A 123.59(12) . . ?
C32 P4 Cu3B 113.06(16) . . ?
N1B C1B H1B 119.4 . . ?
N2B C1B H1B 119.4 . . ?
N2B C1B N1B 121(2) . . ?
C3 C2 C7 118.9(3) . . ?
C3 C2 N1A 120.4(4) . . ?
C3 C2 N1B 124.3(7) . . ?
C7 C2 N1A 120.4(3) . . ?
C7 C2 N1B 110.1(7) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.1(4) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 119.5 . . ?
C3 C4 C5 121.1(4) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 H5 120.7 . . ?
C4 C5 C6 118.6(4) . . ?
C6 C5 H5 120.7 . . ?
C5 C6 H6 119.0 . . ?
C5 C6 C7 121.9(4) . . ?
C7 C6 H6 119.0 . . ?
C2 C7 P1 121.9(3) . . ?
C6 C7 P1 119.7(3) . . ?
C6 C7 C2 118.4(4) . . ?
C9 C8 P1 122.3(3) . . ?
C9 C8 C13 119.7(4) . . ?
C13 C8 P1 118.0(3) . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 120.0(4) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.8(4) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.0(4) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 119.5 . . ?
C13 C12 C11 120.9(4) . . ?
C13 C12 H12 119.5 . . ?
C8 C13 H13 120.2 . . ?
C12 C13 C8 119.6(4) . . ?
C12 C13 H13 120.2 . . ?
C15 C14 P1 123.1(3) . . ?
C15 C14 C19 119.5(4) . . ?
C19 C14 P1 117.3(3) . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C16 120.8(4) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 H16 120.4 . . ?
C17 C16 C15 119.2(5) . . ?
C17 C16 H16 120.4 . . ?
C16 C17 H17 119.6 . . ?
C16 C17 C18 120.9(4) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.3(4) . . ?
C19 C18 H18 119.9 . . ?
C14 C19 H19 120.3 . . ?
C18 C19 C14 119.4(4) . . ?
C18 C19 H19 120.3 . . ?
C24 C23 H23A 123.9 . . ?
C24 C23 H23 120.0 . . ?
C24 C23 C22B 112(2) . . ?
C22A C23 H23 120.0 . . ?
C22A C23 C24 120.0(5) . . ?
C22B C23 H23A 123.9 . . ?
C23 C24 H24 119.0 . . ?
C23 C24 C25 122.0(4) . . ?
C25 C24 H24 119.0 . . ?
C24 C25 P4 124.2(3) . . ?
C24 C25 C20A 118.3(4) . . ?
C24 C25 C20B 120.7(14) . . ?
C20A C25 P4 117.5(3) . . ?
C20B C25 P4 110.7(14) . . ?
C31 C26 P4 122.5(3) . . ?
C31 C26 C27A 119.0(4) . . ?
C31 C26 C27B 109.2(12) . . ?
C27A C26 P4 118.5(3) . . ?
C27B C26 P4 121.0(12) . . ?
C30 C29 H29 119.8 . . ?
C30 C29 H29A 123.5 . . ?
C30 C29 C28A 120.3(4) . . ?
C28A C29 H29 119.8 . . ?
C28B C29 H29A 123.5 . . ?
C28B C29 C30 112.9(12) . . ?
C29 C30 H30 120.2 . . ?
C29 C30 C31 119.7(4) . . ?
C31 C30 H30 120.2 . . ?
C26 C31 H31 119.5 . . ?
C30 C31 C26 121.0(4) . . ?
C30 C31 H31 119.5 . . ?
C33 C32 P4 121.1(3) . . ?
C37 C32 P4 119.4(3) . . ?
C37 C32 C33 119.1(4) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 C32 119.9(4) . . ?
C34 C33 H33 120.1 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.1(4) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 119.3 . . ?
C34 C35 C36 121.3(4) . . ?
C36 C35 H35 119.3 . . ?
C35 C36 H36 120.3 . . ?
C35 C36 C37 119.3(4) . . ?
C37 C36 H36 120.3 . . ?
C32 C37 C36 120.3(4) . . ?
C32 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
N3B C38B H38B 121.2 . . ?
N4B C38B H38B 121.2 . . ?
N4B C38B N3B 117.6(19) . . ?
C43 C42 H42 119.9 . . ?
C43 C42 H42A 123.6 . . ?
C43 C42 C41B 112.8(17) . . ?
C41A C42 H42 119.9 . . ?
C41A C42 C43 120.3(5) . . ?
C41B C42 H42A 123.6 . . ?
C42 C43 H43A 120.7 . . ?
C42 C43 H43 119.1 . . ?
C42 C43 C44B 118.5(17) . . ?
C44A C43 C42 121.8(5) . . ?
C44A C43 H43 119.1 . . ?
C44B C43 H43A 120.7 . . ?
C46 C45 P3 121.5(3) . . ?
C46 C45 C50 119.3(4) . . ?
C50 C45 P3 118.9(3) . . ?
C45 C46 H46 119.7 . . ?
C45 C46 C47 120.5(4) . . ?
C47 C46 H46 119.7 . . ?
C46 C47 H47 120.3 . . ?
C48 C47 C46 119.3(4) . . ?
C48 C47 H47 120.3 . . ?
C47 C48 H48 119.4 . . ?
C47 C48 C49 121.1(4) . . ?
C49 C48 H48 119.4 . . ?
C48 C49 H49 120.2 . . ?
C48 C49 C50 119.6(4) . . ?
C50 C49 H49 120.2 . . ?
C45 C50 H50 119.9 . . ?
C49 C50 C45 120.2(4) . . ?
C49 C50 H50 119.9 . . ?
C52 C51 P3 122.1(3) . . ?
C56 C51 P3 118.3(3) . . ?
C56 C51 C52 119.7(4) . . ?
C51 C52 H52 119.6 . . ?
C53 C52 C51 120.8(4) . . ?
C53 C52 H52 119.6 . . ?
C52 C53 H53 120.3 . . ?
C54 C53 C52 119.4(4) . . ?
C54 C53 H53 120.3 . . ?
C53 C54 H54 120.0 . . ?
C53 C54 C55 120.1(4) . . ?
C55 C54 H54 120.0 . . ?
C54 C55 H55 119.7 . . ?
C56 C55 C54 120.5(5) . . ?
C56 C55 H55 119.7 . . ?
C51 C56 C55 119.5(4) . . ?
C51 C56 H56 120.2 . . ?
C55 C56 H56 120.2 . . ?
C58 C57 C62 118.6(3) . . ?
C58 C57 N4A 119.2(4) . . ?
C58 C57 N4B 128.5(7) . . ?
C62 C57 N4A 121.5(3) . . ?
C62 C57 N4B 107.4(7) . . ?
C57 C58 H58 119.4 . . ?
C59 C58 C57 121.3(4) . . ?
C59 C58 H58 119.4 . . ?
C58 C59 H59 120.0 . . ?
C58 C59 C60 119.9(4) . . ?
C60 C59 H59 120.0 . . ?
C59 C60 H60 120.2 . . ?
C61 C60 C59 119.5(4) . . ?
C61 C60 H60 120.2 . . ?
C60 C61 H61 119.2 . . ?
C60 C61 C62 121.7(4) . . ?
C62 C61 H61 119.2 . . ?
C57 C62 P2 121.3(3) . . ?
C61 C62 P2 119.8(3) . . ?
C61 C62 C57 118.8(4) . . ?
C64 C63 P2 115.7(3) . . ?
C68 C63 P2 124.1(3) . . ?
C68 C63 C64 120.1(4) . . ?
C63 C64 H64 120.0 . . ?
C65 C64 C63 120.0(4) . . ?
C65 C64 H64 120.0 . . ?
C64 C65 H65 120.1 . . ?
C66 C65 C64 119.9(4) . . ?
C66 C65 H65 120.1 . . ?
C65 C66 H66 119.8 . . ?
C67 C66 C65 120.3(4) . . ?
C67 C66 H66 119.8 . . ?
C66 C67 H67 119.7 . . ?
C66 C67 C68 120.5(4) . . ?
C68 C67 H67 119.7 . . ?
C63 C68 C67 119.2(4) . . ?
C63 C68 H68 120.4 . . ?
C67 C68 H68 120.4 . . ?
C70 C69 P2 122.8(3) . . ?
C74 C69 P2 118.6(3) . . ?
C74 C69 C70 118.6(4) . . ?
C69 C70 H70 120.1 . . ?
C71 C70 C69 119.9(4) . . ?
C71 C70 H70 120.1 . . ?
C70 C71 H71 119.7 . . ?
C72 C71 C70 120.7(5) . . ?
C72 C71 H71 119.7 . . ?
C71 C72 H72 119.9 . . ?
C71 C72 C73 120.2(4) . . ?
C73 C72 H72 119.9 . . ?
C72 C73 H73 120.0 . . ?
C72 C73 C74 120.1(5) . . ?
C74 C73 H73 120.0 . . ?
C69 C74 H74 119.7 . . ?
C73 C74 C69 120.6(4) . . ?
C73 C74 H74 119.7 . . ?
P1 Cu1A P3 136.79(4) . . ?
P1 Cu1A Cu2A 75.23(3) . . ?
P3 Cu1A Cu2A 143.22(4) . . ?
N3A Cu1A P1 126.31(10) . . ?
N3A Cu1A P3 87.81(10) . . ?
N3A Cu1A Cu2A 80.60(10) . . ?
Cu3A Cu2A Cu1A 122.07(3) . . ?
N1A Cu2A Cu1A 89.42(11) . . ?
N1A Cu2A Cu3A 91.05(11) . . ?
N4A Cu2A Cu1A 89.58(11) . . ?
N4A Cu2A Cu3A 83.22(12) . . ?
N4A Cu2A N1A 172.53(16) . . ?
P2 Cu3A P4 140.68(5) . . ?
P2 Cu3A Cu2A 79.71(3) . . ?
P4 Cu3A Cu2A 136.81(4) . . ?
N2A Cu3A P2 121.47(11) . . ?
N2A Cu3A P4 85.55(10) . . ?
N2A Cu3A Cu2A 80.01(10) . . ?
C2 N1A Cu2A 122.6(3) . . ?
C1A N1A C2 117.8(4) . . ?
C1A N1A Cu2A 119.4(3) . . ?
C20A N2A Cu3A 113.2(3) . . ?
C1A N2A Cu3A 123.9(3) . . ?
C1A N2A C20A 122.1(4) . . ?
C39A N3A Cu1A 115.8(3) . . ?
C38A N3A Cu1A 123.0(4) . . ?
C38A N3A C39A 120.8(4) . . ?
C57 N4A Cu2A 123.1(3) . . ?
C38A N4A C57 116.9(4) . . ?
C38A N4A Cu2A 119.7(3) . . ?
C25 C20A N2A 116.5(4) . . ?
C25 C20A C21A 119.4(5) . . ?
C21A C20A N2A 123.9(5) . . ?
C20A C21A H21A 120.0 . . ?
C22A C21A C20A 120.0(6) . . ?
C22A C21A H21A 120.0 . . ?
C23 C22A C21A 120.3(7) . . ?
C23 C22A H22A 119.8 . . ?
C21A C22A H22A 119.8 . . ?
C26 C27A H27A 119.7 . . ?
C26 C27A C28A 120.6(4) . . ?
C28A C27A H27A 119.7 . . ?
C29 C28A H28A 120.5 . . ?
C27A C28A C29 119.1(4) . . ?
C27A C28A H28A 120.5 . . ?
C40A C39A N3A 123.5(4) . . ?
C40A C39A C44A 119.1(5) . . ?
C44A C39A N3A 117.4(4) . . ?
C39A C40A H40A 119.8 . . ?
C41A C40A C39A 120.3(5) . . ?
C41A C40A H40A 119.8 . . ?
C42 C41A C40A 119.6(6) . . ?
C42 C41A H41A 120.2 . . ?
C40A C41A H41A 120.2 . . ?
C43 C44A P3 122.9(6) . . ?
C43 C44A C39A 118.9(6) . . ?
C39A C44A P3 118.1(4) . . ?
P1 Cu1B Cu2B 133.29(15) . . ?
P3 Cu1B P1 122.78(16) . . ?
P3 Cu1B Cu2B 89.99(13) . . ?
N1B Cu1B P1 84.2(5) . . ?
N1B Cu1B P3 149.7(6) . . ?
N1B Cu1B Cu2B 77.9(5) . . ?
Cu1B Cu2B Cu3B 122.42(16) . . ?
N2B Cu2B Cu1B 91.0(5) . . ?
N2B Cu2B Cu3B 84.0(6) . . ?
N3B Cu2B Cu1B 76.0(5) . . ?
N3B Cu2B Cu3B 89.7(5) . . ?
N3B Cu2B N2B 159.5(7) . . ?
P2 Cu3B Cu2B 133.71(19) . . ?
P4 Cu3B P2 138.91(19) . . ?
P4 Cu3B Cu2B 71.97(12) . . ?
N4B Cu3B P2 84.4(5) . . ?
N4B Cu3B P4 136.4(6) . . ?
N4B Cu3B Cu2B 78.9(5) . . ?
C1B N1B C2 114.9(15) . . ?
C1B N1B Cu1B 125.2(15) . . ?
C2 N1B Cu1B 119.8(9) . . ?
C1B N2B Cu2B 115.4(15) . . ?
C1B N2B C20B 116(2) . . ?
C20B N2B Cu2B 128.3(17) . . ?
C38B N3B Cu2B 118.9(15) . . ?
C38B N3B C39B 110.7(17) . . ?
C39B N3B Cu2B 130.4(14) . . ?
C38B N4B C57 111.0(16) . . ?
C38B N4B Cu3B 127.0(17) . . ?
C57 N4B Cu3B 121.7(9) . . ?
N2B C20B C25 124(3) . . ?
C21B C20B C25 115(3) . . ?
C21B C20B N2B 120(3) . . ?
C20B C21B H21B 119.3 . . ?
C20B C21B C22B 121(4) . . ?
C22B C21B H21B 119.3 . . ?
C23 C22B H22B 118.6 . . ?
C21B C22B C23 123(4) . . ?
C21B C22B H22B 118.6 . . ?
C26 C27B H27B 117.7 . . ?
C28B C27B C26 125(2) . . ?
C28B C27B H27B 117.7 . . ?
C29 C28B C27B 118(2) . . ?
C29 C28B H28B 120.8 . . ?
C27B C28B H28B 120.8 . . ?
C40B C39B N3B 122(2) . . ?
C40B C39B C44B 108(3) . . ?
C44B C39B N3B 129.7(19) . . ?
C39B C40B H40B 118.0 . . ?
C39B C40B C41B 124(3) . . ?
C41B C40B H40B 118.0 . . ?
C42 C41B H41B 117.4 . . ?
C40B C41B C42 125(3) . . ?
C40B C41B H41B 117.4 . . ?
C43 C44B P3 117(2) . . ?
C39B C44B P3 111.7(13) . . ?
C39B C44B C43 131(3) . . ?
F2 P5 F1 90.35(16) . . ?
F3 P5 F1 90.15(19) . . ?
F3 P5 F2 88.93(19) . . ?
F3 P5 F4 91.3(2) . . ?
F3 P5 F5 179.3(3) . . ?
F3 P5 F6 90.04(19) . . ?
F4 P5 F1 89.46(17) . . ?
F4 P5 F2 179.7(3) . . ?
F4 P5 F6 90.00(18) . . ?
F5 P5 F1 89.92(19) . . ?
F5 P5 F2 90.4(2) . . ?
F5 P5 F4 89.4(2) . . ?
F5 P5 F6 89.89(18) . . ?
F6 P5 F1 179.43(18) . . ?
F6 P5 F2 90.19(17) . . ?
C78 O1 C75 105.5(4) . . ?
O1 C75 H75A 110.6 . . ?
O1 C75 H75B 110.6 . . ?
O1 C75 C76 105.5(4) . . ?
H75A C75 H75B 108.8 . . ?
C76 C75 H75A 110.6 . . ?
C76 C75 H75B 110.6 . . ?
C75 C76 H76A 111.0 . . ?
C75 C76 H76B 111.0 . . ?
C75 C76 C77 103.8(4) . . ?
H76A C76 H76B 109.0 . . ?
C77 C76 H76A 111.0 . . ?
C77 C76 H76B 111.0 . . ?
C76 C77 H77A 111.0 . . ?
C76 C77 H77B 111.0 . . ?
H77A C77 H77B 109.0 . . ?
C78 C77 C76 103.7(4) . . ?
C78 C77 H77A 111.0 . . ?
C78 C77 H77B 111.0 . . ?
O1 C78 C77 107.3(4) . . ?
O1 C78 H78A 110.3 . . ?
O1 C78 H78B 110.3 . . ?
C77 C78 H78A 110.3 . . ?
C77 C78 H78B 110.3 . . ?
H78A C78 H78B 108.5 . . ?
N3A C38A N4A 121.2(6) . . ?
N3A C38A H38A 119.4 . . ?
N4A C38A H38A 119.4 . . ?
N1A C1A H1A 119.2 . . ?
N2A C1A N1A 121.5(5) . . ?
N2A C1A H1A 119.2 . . ?

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
P1 C8 C9 C10 176.9(3) . . . . ?
P1 C8 C13 C12 -177.7(3) . . . . ?
P1 C14 C15 C16 -178.2(3) . . . . ?
P1 C14 C19 C18 178.2(3) . . . . ?
P2 C63 C64 C65 -176.4(3) . . . . ?
P2 C63 C68 C67 175.9(3) . . . . ?
P2 C69 C70 C71 -177.1(3) . . . . ?
P2 C69 C74 C73 177.6(3) . . . . ?
P3 C45 C46 C47 174.1(3) . . . . ?
P3 C45 C50 C49 -173.6(3) . . . . ?
P3 C51 C52 C53 179.2(3) . . . . ?
P3 C51 C56 C55 -179.1(3) . . . . ?
P4 C25 C20A N2A 4.1(5) . . . . ?
P4 C25 C20A C21A 179.5(4) . . . . ?
P4 C25 C20B N2B 11(3) . . . . ?
P4 C25 C20B C21B -179(2) . . . . ?
P4 C26 C31 C30 175.8(3) . . . . ?
P4 C26 C27A C28A -175.2(3) . . . . ?
P4 C26 C27B C28B -172(2) . . . . ?
P4 C32 C33 C34 -172.7(3) . . . . ?
P4 C32 C37 C36 172.4(3) . . . . ?
C1B N2B C20B C25 136(3) . . . . ?
C1B N2B C20B C21B -34(4) . . . . ?
C2 C3 C4 C5 0.2(6) . . . . ?
C2 N1A C1A N2A 167.9(4) . . . . ?
C3 C2 C7 P1 176.4(3) . . . . ?
C3 C2 C7 C6 -3.1(6) . . . . ?
C3 C2 N1A Cu2A 144.3(3) . . . . ?
C3 C2 N1A C1A -30.8(6) . . . . ?
C3 C2 N1B C1B 32(2) . . . . ?
C3 C2 N1B Cu1B -152.3(7) . . . . ?
C3 C4 C5 C6 -2.1(6) . . . . ?
C4 C5 C6 C7 1.3(6) . . . . ?
C5 C6 C7 P1 -178.2(3) . . . . ?
C5 C6 C7 C2 1.3(6) . . . . ?
C7 P1 C8 C9 -93.7(3) . . . . ?
C7 P1 C8 C13 84.5(3) . . . . ?
C7 P1 C14 C15 -4.1(4) . . . . ?
C7 P1 C14 C19 178.4(3) . . . . ?
C7 C2 C3 C4 2.4(6) . . . . ?
C7 C2 N1A Cu2A -29.2(5) . . . . ?
C7 C2 N1A C1A 155.8(4) . . . . ?
C7 C2 N1B C1B -176.9(19) . . . . ?
C7 C2 N1B Cu1B -1.7(13) . . . . ?
C8 P1 C7 C2 -150.1(3) . . . . ?
C8 P1 C7 C6 29.3(3) . . . . ?
C8 P1 C14 C15 -111.7(4) . . . . ?
C8 P1 C14 C19 70.8(4) . . . . ?
C8 C9 C10 C11 1.0(6) . . . . ?
C9 C8 C13 C12 0.5(6) . . . . ?
C9 C10 C11 C12 -0.2(6) . . . . ?
C10 C11 C12 C13 -0.5(7) . . . . ?
C11 C12 C13 C8 0.3(6) . . . . ?
C13 C8 C9 C10 -1.2(6) . . . . ?
C14 P1 C7 C2 102.2(3) . . . . ?
C14 P1 C7 C6 -78.4(3) . . . . ?
C14 P1 C8 C9 14.7(4) . . . . ?
C14 P1 C8 C13 -167.2(3) . . . . ?
C14 C15 C16 C17 0.8(7) . . . . ?
C15 C14 C19 C18 0.6(6) . . . . ?
C15 C16 C17 C18 -0.8(8) . . . . ?
C16 C17 C18 C19 0.7(8) . . . . ?
C17 C18 C19 C14 -0.6(7) . . . . ?
C19 C14 C15 C16 -0.7(6) . . . . ?
C23 C24 C25 P4 -179.5(3) . . . . ?
C23 C24 C25 C20A -2.2(6) . . . . ?
C23 C24 C25 C20B 26.2(15) . . . . ?
C24 C23 C22A C21A 1.1(8) . . . . ?
C24 C23 C22B C21B 14(4) . . . . ?
C24 C25 C20A N2A -173.4(4) . . . . ?
C24 C25 C20A C21A 2.1(7) . . . . ?
C24 C25 C20B N2B 168.3(17) . . . . ?
C24 C25 C20B C21B -21(3) . . . . ?
C25 P4 C26 C31 38.3(4) . . . . ?
C25 P4 C26 C27A -141.6(3) . . . . ?
C25 P4 C26 C27B -174.9(13) . . . . ?
C25 P4 C32 C33 -124.5(3) . . . . ?
C25 P4 C32 C37 63.8(3) . . . . ?
C25 C20A C21A C22A -0.4(8) . . . . ?
C25 C20B C21B C22B 14(4) . . . . ?
C26 P4 C25 C24 -84.7(4) . . . . ?
C26 P4 C25 C20A 98.0(3) . . . . ?
C26 P4 C25 C20B 71.8(12) . . . . ?
C26 P4 C32 C33 -13.7(3) . . . . ?
C26 P4 C32 C37 174.6(3) . . . . ?
C26 C27A C28A C29 -0.8(7) . . . . ?
C26 C27B C28B C29 -9(4) . . . . ?
C29 C30 C31 C26 -0.6(6) . . . . ?
C30 C29 C28A C27A -4.1(7) . . . . ?
C30 C29 C28B C27B 36(3) . . . . ?
C31 C26 C27A C28A 4.9(6) . . . . ?
C31 C26 C27B C28B -22(3) . . . . ?
C32 P4 C25 C24 25.2(4) . . . . ?
C32 P4 C25 C20A -152.1(3) . . . . ?
C32 P4 C25 C20B -178.4(12) . . . . ?
C32 P4 C26 C31 -73.0(3) . . . . ?
C32 P4 C26 C27A 107.1(3) . . . . ?
C32 P4 C26 C27B 73.8(13) . . . . ?
C32 C33 C34 C35 2.0(6) . . . . ?
C33 C32 C37 C36 0.5(6) . . . . ?
C33 C34 C35 C36 -2.5(7) . . . . ?
C34 C35 C36 C37 2.0(6) . . . . ?
C35 C36 C37 C32 -1.0(6) . . . . ?
C37 C32 C33 C34 -1.0(6) . . . . ?
C38B N3B C39B C40B -48(4) . . . . ?
C38B N3B C39B C44B 142(5) . . . . ?
C42 C43 C44A P3 178.8(4) . . . . ?
C42 C43 C44A C39A 1.4(10) . . . . ?
C42 C43 C44B P3 -173(2) . . . . ?
C42 C43 C44B C39B 6(8) . . . . ?
C43 C42 C41A C40A 1.4(14) . . . . ?
C43 C42 C41B C40B -9(9) . . . . ?
C45 P3 C51 C52 -43.3(4) . . . . ?
C45 P3 C51 C56 137.6(3) . . . . ?
C45 P3 C44A C43 48.0(7) . . . . ?
C45 P3 C44A C39A -134.6(6) . . . . ?
C45 P3 C44B C43 31(5) . . . . ?
C45 P3 C44B C39B -148(4) . . . . ?
C45 C46 C47 C48 0.1(7) . . . . ?
C46 C45 C50 C49 0.7(6) . . . . ?
C46 C47 C48 C49 -0.7(7) . . . . ?
C47 C48 C49 C50 1.2(7) . . . . ?
C48 C49 C50 C45 -1.3(6) . . . . ?
C50 C45 C46 C47 -0.1(6) . . . . ?
C51 P3 C45 C46 143.9(3) . . . . ?
C51 P3 C45 C50 -41.9(3) . . . . ?
C51 P3 C44A C43 -61.5(7) . . . . ?
C51 P3 C44A C39A 115.9(6) . . . . ?
C51 P3 C44B C43 -78(4) . . . . ?
C51 P3 C44B C39B 103(4) . . . . ?
C51 C52 C53 C54 0.1(6) . . . . ?
C52 C51 C56 C55 1.8(6) . . . . ?
C52 C53 C54 C55 1.5(6) . . . . ?
C53 C54 C55 C56 -1.4(7) . . . . ?
C54 C55 C56 C51 -0.2(7) . . . . ?
C56 C51 C52 C53 -1.8(6) . . . . ?
C57 C58 C59 C60 2.8(7) . . . . ?
C57 N4A C38A N3A 165.5(4) . . . . ?
C58 C57 C62 P2 175.1(3) . . . . ?
C58 C57 C62 C61 -2.9(6) . . . . ?
C58 C57 N4A Cu2A 138.5(4) . . . . ?
C58 C57 N4A C38A -35.9(6) . . . . ?
C58 C57 N4B C38B 35(3) . . . . ?
C58 C57 N4B Cu3B -150.9(8) . . . . ?
C58 C59 C60 C61 -3.7(7) . . . . ?
C59 C60 C61 C62 1.2(7) . . . . ?
C60 C61 C62 P2 -176.0(3) . . . . ?
C60 C61 C62 C57 2.1(6) . . . . ?
C62 P2 C63 C64 81.7(3) . . . . ?
C62 P2 C63 C68 -95.9(3) . . . . ?
C62 P2 C69 C70 9.4(4) . . . . ?
C62 P2 C69 C74 -168.6(3) . . . . ?
C62 C57 C58 C59 0.6(7) . . . . ?
C62 C57 N4A Cu2A -32.3(5) . . . . ?
C62 C57 N4A C38A 153.4(5) . . . . ?
C62 C57 N4B C38B -172(2) . . . . ?
C62 C57 N4B Cu3B 2.0(15) . . . . ?
C63 P2 C62 C57 -143.1(3) . . . . ?
C63 P2 C62 C61 34.8(4) . . . . ?
C63 P2 C69 C70 -98.6(3) . . . . ?
C63 P2 C69 C74 83.4(3) . . . . ?
C63 C64 C65 C66 0.6(6) . . . . ?
C64 C63 C68 C67 -1.6(6) . . . . ?
C64 C65 C66 C67 -2.1(7) . . . . ?
C65 C66 C67 C68 1.7(6) . . . . ?
C66 C67 C68 C63 0.1(6) . . . . ?
C68 C63 C64 C65 1.3(6) . . . . ?
C69 P2 C62 C57 107.5(3) . . . . ?
C69 P2 C62 C61 -74.5(3) . . . . ?
C69 P2 C63 C64 -167.6(3) . . . . ?
C69 P2 C63 C68 14.8(4) . . . . ?
C69 C70 C71 C72 -0.6(6) . . . . ?
C70 C69 C74 C73 -0.5(6) . . . . ?
C70 C71 C72 C73 -0.3(7) . . . . ?
C71 C72 C73 C74 0.7(7) . . . . ?
C72 C73 C74 C69 -0.3(6) . . . . ?
C74 C69 C70 C71 1.0(6) . . . . ?
Cu1A P1 C7 C2 -23.0(3) . . . . ?
Cu1A P1 C7 C6 156.4(3) . . . . ?
Cu1A P1 C8 C9 137.0(3) . . . . ?
Cu1A P1 C8 C13 -44.9(3) . . . . ?
Cu1A P1 C14 C15 124.7(3) . . . . ?
Cu1A P1 C14 C19 -52.8(3) . . . . ?
Cu1A P3 C45 C46 -72.4(4) . . . . ?
Cu1A P3 C45 C50 101.8(3) . . . . ?
Cu1A P3 C51 C52 177.1(3) . . . . ?
Cu1A P3 C51 C56 -2.0(4) . . . . ?
Cu1A P3 C44A C43 168.0(6) . . . . ?
Cu1A P3 C44A C39A -14.6(6) . . . . ?
Cu1A Cu2A N1A C2 79.4(3) . . . . ?
Cu1A Cu2A N1A C1A -105.6(3) . . . . ?
Cu1A Cu2A N4A C57 -154.7(3) . . . . ?
Cu1A Cu2A N4A C38A 19.5(4) . . . . ?
Cu1A N3A C39A C40A -163.8(4) . . . . ?
Cu1A N3A C39A C44A 16.0(6) . . . . ?
Cu1A N3A C38A N4A -14.1(7) . . . . ?
Cu2A N1A C1A N2A -7.3(6) . . . . ?
Cu2A N4A C38A N3A -9.0(7) . . . . ?
Cu3A P2 C62 C57 -15.7(4) . . . . ?
Cu3A P2 C62 C61 162.3(3) . . . . ?
Cu3A P2 C63 C64 -43.6(3) . . . . ?
Cu3A P2 C63 C68 138.8(3) . . . . ?
Cu3A P2 C69 C70 134.0(3) . . . . ?
Cu3A P2 C69 C74 -44.0(3) . . . . ?
Cu3A P4 C25 C24 151.8(3) . . . . ?
Cu3A P4 C25 C20A -25.5(3) . . . . ?
Cu3A P4 C26 C31 142.7(3) . . . . ?
Cu3A P4 C26 C27A -37.2(4) . . . . ?
Cu3A P4 C32 C33 129.3(3) . . . . ?
Cu3A P4 C32 C37 -42.4(4) . . . . ?
Cu3A Cu2A N1A C2 -158.5(3) . . . . ?
Cu3A Cu2A N1A C1A 16.5(3) . . . . ?
Cu3A Cu2A N4A C57 83.0(3) . . . . ?
Cu3A Cu2A N4A C38A -102.9(4) . . . . ?
Cu3A N2A C20A C25 24.3(5) . . . . ?
Cu3A N2A C20A C21A -150.9(4) . . . . ?
Cu3A N2A C1A N1A -12.1(6) . . . . ?
N1A C2 C3 C4 -171.1(4) . . . . ?
N1A C2 C7 P1 -10.1(5) . . . . ?
N1A C2 C7 C6 170.5(3) . . . . ?
N2A C20A C21A C22A 174.7(5) . . . . ?
N3A C39A C40A C41A -178.7(8) . . . . ?
N3A C39A C44A P3 1.3(8) . . . . ?
N3A C39A C44A C43 178.8(6) . . . . ?
N4A C57 C58 C59 -170.5(4) . . . . ?
N4A C57 C62 P2 -14.1(5) . . . . ?
N4A C57 C62 C61 167.9(4) . . . . ?
C20A N2A C1A N1A 179.3(4) . . . . ?
C20A C21A C22A C23 -1.2(9) . . . . ?
C22A C23 C24 C25 0.6(7) . . . . ?
C27A C26 C31 C30 -4.3(6) . . . . ?
C28A C29 C30 C31 4.8(6) . . . . ?
C39A N3A C38A N4A 173.3(4) . . . . ?
C39A C40A C41A C42 -1.5(14) . . . . ?
C40A C39A C44A P3 -178.9(4) . . . . ?
C40A C39A C44A C43 -1.4(10) . . . . ?
C41A C42 C43 C44A -1.4(10) . . . . ?
C44A P3 C45 C46 31.9(5) . . . . ?
C44A P3 C45 C50 -153.9(4) . . . . ?
C44A P3 C51 C52 66.1(4) . . . . ?
C44A P3 C51 C56 -113.0(3) . . . . ?
C44A C39A C40A C41A 1.5(10) . . . . ?
Cu1B P1 C7 C2 -30.5(3) . . . . ?
Cu1B P1 C7 C6 149.0(3) . . . . ?
Cu1B P1 C8 C9 162.1(3) . . . . ?
Cu1B P1 C8 C13 -19.7(4) . . . . ?
Cu1B P1 C14 C15 106.3(4) . . . . ?
Cu1B P1 C14 C19 -71.2(4) . . . . ?
Cu1B P3 C45 C46 -99.4(4) . . . . ?
Cu1B P3 C45 C50 74.8(3) . . . . ?
Cu1B P3 C51 C52 -170.0(3) . . . . ?
Cu1B P3 C51 C56 10.9(3) . . . . ?
Cu1B P3 C44B C43 170(3) . . . . ?
Cu1B P3 C44B C39B -10(5) . . . . ?
Cu2B N2B C20B C25 -35(3) . . . . ?
Cu2B N2B C20B C21B 155(2) . . . . ?
Cu2B N3B C39B C40B 131(2) . . . . ?
Cu2B N3B C39B C44B -40(5) . . . . ?
Cu3B P2 C62 C57 -28.1(3) . . . . ?
Cu3B P2 C62 C61 149.9(3) . . . . ?
Cu3B P2 C63 C64 -22.9(3) . . . . ?
Cu3B P2 C63 C68 159.5(3) . . . . ?
Cu3B P2 C69 C70 125.4(3) . . . . ?
Cu3B P2 C69 C74 -52.7(4) . . . . ?
Cu3B P4 C25 C24 149.8(3) . . . . ?
Cu3B P4 C25 C20B -53.7(12) . . . . ?
Cu3B P4 C26 C31 163.3(3) . . . . ?
Cu3B P4 C26 C27B -49.8(13) . . . . ?
Cu3B P4 C32 C33 110.7(3) . . . . ?
Cu3B P4 C32 C37 -61.0(4) . . . . ?
N1B C1B N2B Cu2B -16(4) . . . . ?
N1B C1B N2B C20B 172(3) . . . . ?
N1B C2 C3 C4 150.7(9) . . . . ?
N1B C2 C7 P1 23.9(8) . . . . ?
N1B C2 C7 C6 -155.5(8) . . . . ?
N2B C1B N1B C2 162(2) . . . . ?
N2B C1B N1B Cu1B -13(4) . . . . ?
N2B C20B C21B C22B -175(3) . . . . ?
N3B C38B N4B C57 166(3) . . . . ?
N3B C38B N4B Cu3B -8(5) . . . . ?
N3B C39B C40B C41B -176(5) . . . . ?
N3B C39B C44B P3 -14(6) . . . . ?
N3B C39B C44B C43 167(4) . . . . ?
N4B C38B N3B Cu2B -18(5) . . . . ?
N4B C38B N3B C39B 161(3) . . . . ?
N4B C57 C58 C59 151.0(10) . . . . ?
N4B C57 C62 P2 19.0(9) . . . . ?
N4B C57 C62 C61 -159.0(8) . . . . ?
C20B C21B C22B C23 -12(5) . . . . ?
C22B C23 C24 C25 -21.1(19) . . . . ?
C27B C26 C31 C30 25.6(13) . . . . ?
C28B C29 C30 C31 -31.3(14) . . . . ?
C39B C40B C41B C42 11(10) . . . . ?
C40B C39B C44B P3 174(3) . . . . ?
C40B C39B C44B C43 -5(8) . . . . ?
C41B C42 C43 C44B 1(5) . . . . ?
C44B P3 C45 C46 37(2) . . . . ?
C44B P3 C45 C50 -149(2) . . . . ?
C44B P3 C51 C52 70.3(7) . . . . ?
C44B P3 C51 C56 -108.8(7) . . . . ?
C44B C39B C40B C41B -4(6) . . . . ?
O1 C75 C76 C77 -23.6(5) . . . . ?
C75 O1 C78 C77 -36.7(6) . . . . ?
C75 C76 C77 C78 2.0(6) . . . . ?
C76 C77 C78 O1 20.6(6) . . . . ?
C78 O1 C75 C76 37.5(5) . . . . ?
C38A N3A C39A C40A 9.4(7) . . . . ?
C38A N3A C39A C44A -170.8(6) . . . . ?
C1A N2A C20A C25 -166.1(4) . . . . ?
C1A N2A C20A C21A 18.7(7) . . . . ?

_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 0.000 0.000 0.500 341.1 57.0 '1.5 C4H8O'
2 0.500 0.000 1.000 291.2 59.3 '1.5 C4H8O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
