# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_Cu4-NO3
_database_code_depnum_ccdc_archive 'CCDC 2505112'
loop_
_audit_author_name
_audit_author_address
'Si Li'
;ZhengZhou University
China
;
_audit_update_record             
;
2026-03-13 deposited with the CCDC.	2026-03-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        Cu4-NO3
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C112 H115 Cu4 N7 O11 P4'
_chemical_formula_weight         2113.16

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'
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'

_space_group_crystal_system      trigonal
_space_group_IT_number           159
_space_group_name_H-M_alt        'P 3 1 c'
_space_group_name_Hall           'P 3 -2c'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, z+1/2'
'x-y, -y, z+1/2'
'-x, -x+y, z+1/2'

_cell_length_a                   16.5963(4)
_cell_length_b                   16.5963(4)
_cell_length_c                   21.9862(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     5244.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    18358
_cell_measurement_theta_min      2.3420
_cell_measurement_theta_max      28.0260

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_F_000             2200
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.923
_shelx_estimated_absorpt_T_min   0.874
_shelx_estimated_absorpt_T_max   0.955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.58156
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.27b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43028
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_av_R_equivalents  0.0770
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.982
_diffrn_reflns_theta_max         28.777
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.908
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8282
_reflns_number_gt                7326
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.913
_reflns_Friedel_fraction_max     0.869
_reflns_Friedel_fraction_full    0.999

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0737P)²]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3242 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.007(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8282
_refine_ls_number_parameters     444
_refine_ls_number_restraints     65
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0435
_refine_ls_wR_factor_ref         0.1091
_refine_ls_wR_factor_gt          0.1045
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.333333 0.666667 0.57298(3) 0.02181(18) Uani 1 3 d S T P . .
Cu2 Cu 0.43578(3) 0.81149(3) 0.51566(2) 0.02606(13) Uani 1 1 d . . . . .
P1 P 0.333333 0.666667 0.67590(7) 0.0230(3) Uani 1 3 d S T P . .
P2 P 0.50794(7) 0.96637(7) 0.51289(5) 0.0277(2) Uani 1 1 d . . . . .
O1 O 0.1855(3) 0.8687(4) 0.31572(19) 0.0677(12) Uani 1 1 d . . . . .
O2 O 0.3876(2) 0.7527(2) 0.39880(15) 0.0433(8) Uani 1 1 d . . . . .
O3 O 0.9487(7) 1.1757(6) 0.7088(4) 0.151(3) Uani 1 1 d . U . . .
H3 H 0.8946 1.1670 0.7133 0.226 Uiso 1 1 calc R U . . .
O4 O 0.666667 1.333333 0.4987(4) 0.080(2) Uani 1 3 d S T P A .
O5 O 0.825(2) 0.917(2) 0.8309(19) 0.175(13) Uani 0.33333 1 d D U P . .
H5A H 0.7924 0.8545 0.8395 0.262 Uiso 0.3333 1 d . U P . .
N1 N 0.2303(3) 0.8317(3) 0.40494(18) 0.0412(9) Uani 1 1 d . . . . .
H1 H 0.2687 0.8146 0.4198 0.049 Uiso 1 1 calc R U . . .
N2 N 0.3019(4) 0.8348(4) 0.3166(2) 0.0547(11) Uani 1 1 d . . . . .
H2 H 0.3385 0.8233 0.3394 0.066 Uiso 1 1 calc R U . . .
N3 N 0.333333 0.666667 0.3986(3) 0.0343(14) Uani 1 3 d S T P . .
C1 C 0.4340(3) 0.6689(3) 0.71199(17) 0.0269(8) Uani 1 1 d . . . . .
C2 C 0.5214(3) 0.7245(3) 0.6866(2) 0.0356(9) Uani 1 1 d . . . . .
H2A H 0.5275 0.7579 0.6502 0.043 Uiso 1 1 calc R U . . .
C3 C 0.2313(3) 0.7704(3) 0.52102(18) 0.0287(8) Uani 1 1 d . . . . .
C4 C 0.5449(3) 0.9522(3) 0.6339(2) 0.0393(10) Uani 1 1 d . . . . .
H4 H 0.4830 0.9011 0.6339 0.047 Uiso 1 1 calc R U . . .
C5 C 0.5927(4) 0.6838(4) 0.7662(2) 0.0442(11) Uani 1 1 d . . . . .
H5 H 0.6468 0.6895 0.7851 0.053 Uiso 1 1 calc R U . . .
C6 C 0.5976(4) 0.9734(4) 0.6860(2) 0.0478(12) Uani 1 1 d . . . . .
H6 H 0.5710 0.9387 0.7221 0.057 Uiso 1 1 calc R U . . .
C7 C 0.2990(3) 0.7596(3) 0.53170(16) 0.0246(7) Uani 1 1 d . . . . .
C8 C 0.5998(3) 0.7315(4) 0.7140(2) 0.0422(11) Uani 1 1 d . . . . .
H8 H 0.6593 0.7700 0.6963 0.051 Uiso 1 1 calc R U . . .
C9 C 0.5842(3) 1.0292(3) 0.44961(18) 0.0309(8) Uani 1 1 d . . . . .
C10 C 0.2355(3) 0.8464(3) 0.3435(2) 0.0426(10) Uani 1 1 d . . . . .
C11 C 0.4266(3) 0.6197(3) 0.7654(2) 0.0361(10) Uani 1 1 d . . . . .
H11 H 0.3674 0.5818 0.7836 0.043 Uiso 1 1 calc R U . . .
C12 C 0.6000(3) 0.9795(3) 0.40621(19) 0.0382(10) Uani 1 1 d . . . . .
H12 H 0.5680 0.9135 0.4082 0.046 Uiso 1 1 calc R U . . .
C13 C 0.3152(5) 0.8407(5) 0.2505(2) 0.0593(15) Uani 1 1 d . U . . .
H13A H 0.2637 0.7852 0.2308 0.071 Uiso 1 1 calc R U . . .
H13B H 0.3154 0.8967 0.2347 0.071 Uiso 1 1 calc R U . . .
C14 C 0.4307(3) 1.0151(3) 0.5196(2) 0.0326(9) Uani 1 1 d . . . . .
C15 C 0.6888(4) 1.0446(4) 0.6860(2) 0.0502(12) Uani 1 1 d . . . . .
H15 H 0.7258 1.0582 0.7216 0.060 Uiso 1 1 calc R U . . .
C16 C 0.1716(3) 0.8404(3) 0.4479(2) 0.0359(9) Uani 1 1 d . . . . .
C17 C 0.1167(3) 0.8170(3) 0.5514(2) 0.0383(10) Uani 1 1 d . . . . .
H17 H 0.1170 0.7962 0.5916 0.046 Uiso 1 1 calc R U . . .
C18 C 0.5813(3) 1.0050(3) 0.58082(18) 0.0306(9) Uani 1 1 d . . . . .
C19 C 0.1729(3) 0.8094(3) 0.5069(2) 0.0319(9) Uani 1 1 d . . . . .
C20 C 0.7077(4) 1.1205(5) 0.3554(2) 0.0567(15) Uani 1 1 d . . . . .
H20 H 0.7505 1.1516 0.3233 0.068 Uiso 1 1 calc R U . . .
C21 C 0.6733(3) 1.0768(3) 0.5817(2) 0.0411(10) Uani 1 1 d . . . . .
H21 H 0.7003 1.1129 0.5462 0.049 Uiso 1 1 calc R U . . .
C22 C 0.6911(4) 1.1718(4) 0.3983(2) 0.0471(12) Uani 1 1 d . . . . .
H22 H 0.7223 1.2377 0.3956 0.057 Uiso 1 1 calc R U . . .
C23 C 0.3246(4) 1.0414(4) 0.5791(3) 0.0545(14) Uani 1 1 d . . . . .
H23 H 0.2967 1.0397 0.6171 0.065 Uiso 1 1 calc DR U . . .
C24 C 0.4049(4) 1.0442(4) 0.4683(3) 0.0487(12) Uani 1 1 d . . . . .
H24 H 0.4311 1.0438 0.4299 0.058 Uiso 1 1 calc R U . . .
C25 C 0.5050(4) 0.6264(4) 0.7915(2) 0.0456(11) Uani 1 1 d . . . . .
H25 H 0.4994 0.5917 0.8272 0.055 Uiso 1 1 calc R U . . .
C26 C 0.6289(3) 1.1264(3) 0.4450(2) 0.0390(10) Uani 1 1 d . . . . .
H26 H 0.6164 1.1611 0.4741 0.047 Uiso 1 1 calc R U . . .
C27 C 0.3886(4) 1.0130(4) 0.5748(2) 0.0445(11) Uani 1 1 d . . . . .
H27 H 0.4049 0.9915 0.6102 0.053 Uiso 1 1 calc R U . . .
C28 C 0.6630(4) 1.0254(5) 0.3589(2) 0.0541(14) Uani 1 1 d . . . . .
H28 H 0.6747 0.9908 0.3294 0.065 Uiso 1 1 calc R U . . .
C29 C 0.0605(4) 0.8842(4) 0.4790(3) 0.0573(15) Uani 1 1 d . . . . .
H29 H 0.0220 0.9096 0.4694 0.069 Uiso 1 1 calc R U . . .
C30 C 0.0615(4) 0.8540(4) 0.5377(3) 0.0515(13) Uani 1 1 d . . . . .
H30 H 0.0239 0.8590 0.5684 0.062 Uiso 1 1 calc R U . . .
C31 C 0.3000(4) 1.0729(4) 0.5271(3) 0.0586(15) Uani 1 1 d . . . . .
H31 H 0.2557 1.0931 0.5298 0.070 Uiso 1 1 calc R U . . .
C32 C 0.3395(4) 1.0745(4) 0.4727(3) 0.0630(16) Uani 1 1 d . . . . .
H32 H 0.3230 1.0962 0.4375 0.076 Uiso 1 1 calc R U . . .
C33 C 0.7255(4) 1.0958(4) 0.6339(2) 0.0496(12) Uani 1 1 d . . . . .
H33 H 0.7882 1.1452 0.6339 0.059 Uiso 1 1 calc R U . . .
C34 C 0.1155(4) 0.8773(4) 0.4343(3) 0.0506(13) Uani 1 1 d . . . . .
H34 H 0.1146 0.8980 0.3942 0.061 Uiso 1 1 calc R U . . .
C35 C 0.4032(7) 0.8460(9) 0.2372(4) 0.109(3) Uani 1 1 d . U . . .
H35A H 0.4544 0.9079 0.2480 0.164 Uiso 1 1 calc R U . . .
H35B H 0.4063 0.8349 0.1937 0.164 Uiso 1 1 calc R U . . .
H35C H 0.4084 0.7988 0.2609 0.164 Uiso 1 1 calc R U . . .
C36 C 0.9442(12) 1.0949(11) 0.6946(9) 0.174(7) Uani 1 1 d . U . . .
H36A H 0.9883 1.1052 0.6618 0.262 Uiso 1 1 calc R U . . .
H36B H 0.8810 1.0500 0.6812 0.262 Uiso 1 1 calc R U . . .
H36C H 0.9599 1.0704 0.7305 0.262 Uiso 1 1 calc R U . . .
C37 C 0.666667 1.333333 0.5521(6) 0.081(3) Uani 1 3 d DS TU P . .
C39 C 0.839(4) 0.911(5) 0.7690(18) 0.21(2) Uani 0.33333 1 d D U P . .
H39B H 0.8998 0.9588 0.7537 0.317 Uiso 0.33333 1 d R U P . .
H39A H 0.7897 0.9154 0.7469 0.317 Uiso 0.33333 1 d R U P . .
H39C H 0.8315 0.8495 0.7631 0.317 Uiso 0.33333 1 d R U P . .
C38 C 0.5686(10) 1.2528(12) 0.5705(11) 0.058(5) Uani 0.33333 1 d D U P A 1
H38A H 0.5449 1.2727 0.6047 0.087 Uiso 0.33333 1 calc R U P A 1
H38B H 0.5730 1.1983 0.5826 0.087 Uiso 0.33333 1 calc R U P A 1
H38C H 0.5261 1.2366 0.5359 0.087 Uiso 0.33333 1 calc R U P A 1
C40 C 0.7461(18) 1.340(2) 0.5933(14) 0.094(9) Uani 0.33333 1 d D U P A 2
H40A H 0.7622 1.2932 0.5805 0.141 Uiso 0.33333 1 calc R U P A 2
H40B H 0.7253 1.3289 0.6357 0.141 Uiso 0.33333 1 calc R U P A 2
H40C H 0.8010 1.4022 0.5896 0.141 Uiso 0.33333 1 calc R 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
Cu1 C7 2.099(4) . ?
Cu1 C7 2.099(4) 2_665 ?
Cu1 C7 2.099(4) 3_565 ?
Cu1 P1 2.2629(16) . ?
Cu1 Cu2 2.4838(6) 2_665 ?
Cu1 Cu2 2.4838(6) . ?
Cu1 Cu2 2.4838(6) 3_565 ?
Cu2 C7 2.016(4) . ?
Cu2 C7 2.100(4) 3_565 ?
Cu2 C3 2.163(4) 3_565 ?
Cu2 P2 2.2287(11) . ?
P1 C1 1.833(4) 2_665 ?
P1 C1 1.833(4) 3_565 ?
P1 C1 1.833(4) . ?
P2 C9 1.818(4) . ?
P2 C18 1.828(4) . ?
P2 C14 1.832(4) . ?
O1 C10 1.226(6) . ?
O2 N3 1.251(3) . ?
O3 C36 1.342(16) . ?
O4 C37 1.175(15) . ?
O5 C39 1.390(14) . ?
N1 C10 1.368(6) . ?
N1 C16 1.415(6) . ?
N2 C10 1.347(7) . ?
N2 C13 1.464(7) . ?
N3 O2 1.251(3) 2_665 ?
N3 O2 1.251(3) 3_565 ?
C1 C2 1.390(6) . ?
C1 C11 1.400(6) . ?
C2 C8 1.385(6) . ?
C3 C7 1.245(6) . ?
C3 C19 1.443(6) . ?
C3 Cu2 2.163(4) 2_665 ?
C4 C6 1.375(7) . ?
C4 C18 1.402(6) . ?
C5 C8 1.366(7) . ?
C5 C25 1.395(8) . ?
C6 C15 1.378(8) . ?
C7 Cu2 2.100(4) 2_665 ?
C9 C12 1.369(6) . ?
C9 C26 1.403(7) . ?
C11 C25 1.375(7) . ?
C12 C28 1.399(7) . ?
C13 C35 1.449(11) . ?
C14 C24 1.376(7) . ?
C14 C27 1.393(7) . ?
C15 C33 1.373(8) . ?
C16 C34 1.378(7) . ?
C16 C19 1.400(6) . ?
C17 C30 1.368(7) . ?
C17 C19 1.399(6) . ?
C18 C21 1.391(7) . ?
C20 C28 1.369(9) . ?
C20 C22 1.388(9) . ?
C21 C33 1.376(7) . ?
C22 C26 1.381(7) . ?
C23 C27 1.364(8) . ?
C23 C31 1.400(9) . ?
C24 C32 1.411(8) . ?
C29 C34 1.383(9) . ?
C29 C30 1.389(9) . ?
C31 C32 1.356(10) . ?
C37 C38 1.557(11) 2_775 ?
C37 C38 1.557(11) . ?
C37 C40 1.558(15) 3_575 ?
C37 C40 1.558(15) . ?
C37 C38 1.558(11) 3_575 ?
C37 C40 1.558(15) 2_775 ?

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 Cu1 C7 102.69(12) . 2_665 ?
C7 Cu1 C7 102.69(12) . 3_565 ?
C7 Cu1 C7 102.69(12) 2_665 3_565 ?
C7 Cu1 P1 115.61(10) . . ?
C7 Cu1 P1 115.61(10) 2_665 . ?
C7 Cu1 P1 115.61(10) 3_565 . ?
C7 Cu1 Cu2 53.76(11) . 2_665 ?
C7 Cu1 Cu2 51.37(10) 2_665 2_665 ?
C7 Cu1 Cu2 123.88(10) 3_565 2_665 ?
P1 Cu1 Cu2 120.487(18) . 2_665 ?
C7 Cu1 Cu2 51.37(11) . . ?
C7 Cu1 Cu2 123.88(10) 2_665 . ?
C7 Cu1 Cu2 53.76(10) 3_565 . ?
P1 Cu1 Cu2 120.489(18) . . ?
Cu2 Cu1 Cu2 96.54(2) 2_665 . ?
C7 Cu1 Cu2 123.88(10) . 3_565 ?
C7 Cu1 Cu2 53.76(10) 2_665 3_565 ?
C7 Cu1 Cu2 51.37(10) 3_565 3_565 ?
P1 Cu1 Cu2 120.487(17) . 3_565 ?
Cu2 Cu1 Cu2 96.54(2) 2_665 3_565 ?
Cu2 Cu1 Cu2 96.54(2) . 3_565 ?
C7 Cu2 C7 105.6(2) . 3_565 ?
C7 Cu2 C3 139.35(15) . 3_565 ?
C7 Cu2 C3 33.92(16) 3_565 3_565 ?
C7 Cu2 P2 109.77(11) . . ?
C7 Cu2 P2 141.67(11) 3_565 . ?
C3 Cu2 P2 108.86(12) 3_565 . ?
C7 Cu2 Cu1 54.43(11) . . ?
C7 Cu2 Cu1 53.73(11) 3_565 . ?
C3 Cu2 Cu1 85.76(11) 3_565 . ?
P2 Cu2 Cu1 147.46(4) . . ?
C1 P1 C1 102.65(16) 2_665 3_565 ?
C1 P1 C1 102.65(16) 2_665 . ?
C1 P1 C1 102.65(16) 3_565 . ?
C1 P1 Cu1 115.65(13) 2_665 . ?
C1 P1 Cu1 115.65(13) 3_565 . ?
C1 P1 Cu1 115.65(13) . . ?
C9 P2 C18 105.87(19) . . ?
C9 P2 C14 104.4(2) . . ?
C18 P2 C14 105.7(2) . . ?
C9 P2 Cu2 120.04(15) . . ?
C18 P2 Cu2 105.16(14) . . ?
C14 P2 Cu2 114.59(14) . . ?
C10 N1 C16 128.8(4) . . ?
C10 N2 C13 122.2(5) . . ?
O2 N3 O2 119.999(6) 2_665 . ?
O2 N3 O2 119.999(6) 2_665 3_565 ?
O2 N3 O2 119.999(7) . 3_565 ?
C2 C1 C11 118.9(4) . . ?
C2 C1 P1 118.5(3) . . ?
C11 C1 P1 122.5(3) . . ?
C8 C2 C1 120.4(4) . . ?
C7 C3 C19 164.1(4) . . ?
C7 C3 Cu2 70.3(2) . 2_665 ?
C19 C3 Cu2 125.0(3) . 2_665 ?
C6 C4 C18 120.9(4) . . ?
C8 C5 C25 119.3(4) . . ?
C4 C6 C15 120.3(5) . . ?
C3 C7 Cu2 144.1(3) . . ?
C3 C7 Cu1 141.6(3) . . ?
Cu2 C7 Cu1 74.21(13) . . ?
C3 C7 Cu2 75.8(3) . 2_665 ?
Cu2 C7 Cu2 128.44(19) . 2_665 ?
Cu1 C7 Cu2 72.51(12) . 2_665 ?
C5 C8 C2 120.8(5) . . ?
C12 C9 C26 119.5(4) . . ?
C12 C9 P2 118.5(3) . . ?
C26 C9 P2 122.0(3) . . ?
O1 C10 N2 123.3(5) . . ?
O1 C10 N1 123.6(5) . . ?
N2 C10 N1 113.0(4) . . ?
C25 C11 C1 119.9(4) . . ?
C9 C12 C28 120.4(5) . . ?
C35 C13 N2 108.6(6) . . ?
C24 C14 C27 118.9(4) . . ?
C24 C14 P2 119.9(4) . . ?
C27 C14 P2 120.8(4) . . ?
C33 C15 C6 119.2(5) . . ?
C34 C16 C19 120.1(5) . . ?
C34 C16 N1 123.6(5) . . ?
C19 C16 N1 116.3(4) . . ?
C30 C17 C19 120.9(5) . . ?
C21 C18 C4 118.0(4) . . ?
C21 C18 P2 124.4(3) . . ?
C4 C18 P2 117.3(3) . . ?
C17 C19 C16 118.7(4) . . ?
C17 C19 C3 121.2(4) . . ?
C16 C19 C3 120.1(4) . . ?
C28 C20 C22 120.6(5) . . ?
C33 C21 C18 120.3(4) . . ?
C26 C22 C20 119.6(5) . . ?
C27 C23 C31 119.7(6) . . ?
C14 C24 C32 119.9(5) . . ?
C11 C25 C5 120.7(4) . . ?
C22 C26 C9 120.1(5) . . ?
C23 C27 C14 121.3(5) . . ?
C20 C28 C12 119.8(5) . . ?
C34 C29 C30 120.3(5) . . ?
C17 C30 C29 119.8(5) . . ?
C32 C31 C23 119.9(5) . . ?
C31 C32 C24 120.3(6) . . ?
C15 C33 C21 121.3(5) . . ?
C16 C34 C29 120.2(5) . . ?
O4 C37 C38 105.1(10) . 2_775 ?
O4 C37 C38 105.1(10) . . ?
C38 C37 C38 113.5(8) 2_775 . ?
O4 C37 C40 125.6(15) . 3_575 ?
O4 C37 C40 125.6(14) . . ?
C40 C37 C40 90(2) 3_575 . ?
O4 C37 C38 105.1(10) . 3_575 ?
C38 C37 C38 113.5(8) 2_775 3_575 ?
C38 C37 C38 113.5(8) . 3_575 ?
O4 C37 C40 125.6(14) . 2_775 ?
C40 C37 C40 90(2) 3_575 2_775 ?
C40 C37 C40 90(2) . 2_775 ?

_refine_diff_density_max         0.828
_refine_diff_density_min         -0.614
_refine_diff_density_rms         0.086

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_Cu4-ClO4
_database_code_depnum_ccdc_archive 'CCDC 2505113'
loop_
_audit_author_name
_audit_author_address
'Si Li'
;ZhengZhou University
China
;
_audit_update_record             
;
2026-03-13 deposited with the CCDC.	2026-03-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C106 H97 Cl Cu4 N6 O8 P4'
_chemical_formula_weight         1996.38

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'
Cl Cl 0.1484 0.1585 '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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.8402(3)
_cell_length_b                   14.4817(3)
_cell_length_c                   50.9851(8)
_cell_angle_alpha                90
_cell_angle_beta                 95.340(2)
_cell_angle_gamma                90
_cell_volume                     9439.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    26360
_cell_measurement_theta_min      2.1400
_cell_measurement_theta_max      28.7510

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_F_000             4128
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    1.046
_shelx_estimated_absorpt_T_min   0.903
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.49314
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.27b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            76735
_diffrn_reflns_av_unetI/netI     0.0648
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -64
_diffrn_reflns_limit_l_max       68
_diffrn_reflns_theta_min         2.134
_diffrn_reflns_theta_max         28.843
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.861
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.861
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.861
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             21306
_reflns_number_gt                15158
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0323P)²+5.3029P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         21306
_refine_ls_number_parameters     1253
_refine_ls_number_restraints     439
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0459
_refine_ls_wR_factor_ref         0.0947
_refine_ls_wR_factor_gt          0.0871
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.55727(2) 0.22012(2) 0.37520(2) 0.01833(7) Uani 1 1 d . . . . .
Cu2 Cu 0.63556(2) 0.23120(2) 0.42118(2) 0.02095(8) Uani 1 1 d . . . . .
Cu3 Cu 0.71553(2) 0.18335(2) 0.35267(2) 0.02221(8) Uani 1 1 d . . . . .
Cu4 Cu 0.53422(2) 0.38347(2) 0.36277(2) 0.02359(8) Uani 1 1 d . . . . .
P1 P 0.62961(5) 0.26193(5) 0.46424(2) 0.02433(15) Uani 1 1 d . . . . .
P2 P 0.40841(5) 0.13658(4) 0.37358(2) 0.02158(15) Uani 1 1 d . . . . .
P3 P 0.47345(5) 0.48803(5) 0.33289(2) 0.02489(15) Uani 1 1 d . . . . .
P4 P 0.82189(5) 0.08010(5) 0.33621(2) 0.02465(15) Uani 1 1 d . . . . .
O1 O 0.90732(17) 0.41966(15) 0.27021(4) 0.0494(6) Uani 1 1 d . . . . .
O4 O 1.02884(18) 0.18903(16) 0.47992(5) 0.0587(7) Uani 1 1 d . . . . .
O7 O 0.6595(2) 0.73235(16) 0.41503(6) 0.0772(9) Uani 1 1 d . . . . .
N1 N 0.90510(18) 0.17621(17) 0.44476(5) 0.0292(6) Uani 1 1 d . . . . .
H1 H 0.8756(19) 0.2043(16) 0.4332(5) 0.014(7) Uiso 1 1 d . . . . .
N2 N 0.79966(17) 0.35549(15) 0.29888(4) 0.0302(5) Uani 1 1 d . . . . .
H2 H 0.7876 0.3546 0.3156 0.036 Uiso 1 1 calc R U . . .
N3 N 0.61281(17) 0.58221(15) 0.40517(5) 0.0333(6) Uani 1 1 d . . . . .
H3 H 0.6332 0.5326 0.3971 0.040 Uiso 1 1 calc R U . . .
N4 N 0.9379(2) 0.44654(18) 0.31373(5) 0.0466(7) Uani 1 1 d . . . . .
H4B H 0.9034 0.4510 0.3278 0.056 Uiso 0.118(8) 1 calc R U P A 2
H4A H 0.9205 0.4341 0.3296 0.056 Uiso 0.882(8) 1 calc R U P A 1
N5 N 0.97847(19) 0.31587(17) 0.45673(5) 0.0441(7) Uani 1 1 d . . . . .
H5 H 0.9416 0.3378 0.4427 0.053 Uiso 1 1 calc R U . . .
N6 N 0.7677(2) 0.64225(18) 0.39408(5) 0.0467(7) Uani 1 1 d . . . . .
H6 H 0.7761 0.5884 0.3866 0.056 Uiso 1 1 calc R U . . .
C1 C 0.69284(19) 0.15262(16) 0.39057(5) 0.0198(5) Uani 1 1 d . . . . .
C2 C 0.54581(19) 0.33045(17) 0.40144(4) 0.0205(5) Uani 1 1 d . . . . .
C3 C 0.78584(19) 0.05443(18) 0.42994(5) 0.0239(6) Uani 1 1 d . . . . .
C4 C 0.6497(2) 0.25710(17) 0.29276(5) 0.0237(6) Uani 1 1 d . . . . .
C5 C 0.7317(2) 0.30363(18) 0.28184(5) 0.0271(6) Uani 1 1 d . . . . .
C6 C 0.59713(19) 0.28158(17) 0.34127(5) 0.0221(5) Uani 1 1 d . . . . .
C7 C 0.73064(19) 0.11768(17) 0.41143(5) 0.0221(6) Uani 1 1 d . . . . .
C8 C 0.87396(19) 0.08372(18) 0.44666(5) 0.0259(6) Uani 1 1 d . . . . .
C9 C 0.63539(19) 0.26290(17) 0.32048(5) 0.0231(6) Uani 1 1 d . . . . .
C10 C 0.7534(2) -0.03756(18) 0.43067(5) 0.0301(6) Uani 1 1 d . . . . .
H10 H 0.6947 -0.0575 0.4194 0.036 Uiso 1 1 calc R U . . .
C11 C 0.6581(2) 0.38358(18) 0.47043(5) 0.0270(6) Uani 1 1 d . . . . .
C12 C 0.4124(2) 0.26764(19) 0.45872(5) 0.0319(6) Uani 1 1 d . . . . .
H12 H 0.4212 0.2957 0.4422 0.038 Uiso 1 1 calc R U . . .
C13 C 0.3799(2) 0.43998(19) 0.30715(5) 0.0289(6) Uani 1 1 d . . . . .
C14 C 0.5777(2) 0.53466(18) 0.31502(5) 0.0281(6) Uani 1 1 d . . . . .
C15 C 0.4998(2) 0.24347(18) 0.47537(5) 0.0265(6) Uani 1 1 d . . . . .
C16 C 0.4217(11) 0.0411(6) 0.3973(2) 0.0243(17) Uani 0.544(12) 1 d . U P B 1
C17 C 0.35242(19) 0.08218(17) 0.34319(5) 0.0246(6) Uani 1 1 d . . . . .
C18 C 0.5784(2) 0.20681(19) 0.27616(5) 0.0339(7) Uani 1 1 d . . . . .
H18 H 0.5222 0.1763 0.2834 0.041 Uiso 1 1 calc R U . . .
C19 C 0.9262(2) 0.0197(2) 0.46345(5) 0.0331(7) Uani 1 1 d . . . . .
H19 H 0.9860 0.0382 0.4746 0.040 Uiso 1 1 calc R U . . .
C20 C 0.7404(2) 0.2958(2) 0.25486(6) 0.0407(8) Uani 1 1 d . . . . .
H20 H 0.7960 0.3261 0.2473 0.049 Uiso 1 1 calc R U . . .
C21 C 0.50975(19) 0.40907(17) 0.40324(5) 0.0224(6) Uani 1 1 d . . . . .
C22 C 0.96206(15) 0.19341(11) 0.31471(3) 0.0354(7) Uani 1 1 d G . . . .
H22 H 0.9510 0.2313 0.3294 0.043 Uiso 1 1 calc R U . . .
C23 C 0.90701(12) 0.11120(12) 0.31069(3) 0.0257(6) Uani 1 1 d G . . . .
C24 C 0.92323(13) 0.05573(10) 0.28919(3) 0.0311(6) Uani 1 1 d G . . . .
H24 H 0.8856 -0.0005 0.2864 0.037 Uiso 1 1 calc R U . . .
C25 C 0.99450(15) 0.08247(13) 0.27173(3) 0.0392(7) Uani 1 1 d G . . . .
H25 H 1.0056 0.0446 0.2570 0.047 Uiso 1 1 calc R U . . .
C26 C 1.04955(14) 0.16468(13) 0.27575(3) 0.0447(8) Uani 1 1 d G . . . .
H26 H 1.0983 0.1829 0.2638 0.054 Uiso 1 1 calc R U . . .
C27 C 1.03333(14) 0.22015(11) 0.29724(4) 0.0461(8) Uani 1 1 d G . . . .
H27 H 1.0709 0.2763 0.3000 0.055 Uiso 1 1 calc R U . . .
C28 C 0.9158(2) 0.0154(2) 0.35828(5) 0.0298(6) Uani 1 1 d . . . . .
C29 C 0.3672(2) 0.4832(2) 0.42426(6) 0.0351(7) Uani 1 1 d . . . . .
H29 H 0.3305 0.4262 0.4228 0.042 Uiso 1 1 calc R U . . .
C30 C 0.5176(2) 0.57524(18) 0.41636(5) 0.0294(6) Uani 1 1 d . . . . .
C31 C 0.8837(2) 0.4081(2) 0.29270(6) 0.0362(7) Uani 1 1 d . . . . .
C32 C 0.4154(2) 0.0635(2) 0.32326(5) 0.0339(7) Uani 1 1 d . . . . .
H32 H 0.4874 0.0795 0.3253 0.041 Uiso 1 1 calc R U . . .
C33 C 0.5889(2) 0.5139(2) 0.28898(6) 0.0386(7) Uani 1 1 d . . . . .
H33 H 0.5404 0.4738 0.2795 0.046 Uiso 1 1 calc R U . . .
C34 C 0.7232(2) 0.4276(2) 0.45426(5) 0.0335(7) Uani 1 1 d . . . . .
H34 H 0.7477 0.3950 0.4399 0.040 Uiso 1 1 calc R U . . .
C35 C 0.3125(2) 0.2513(2) 0.46585(6) 0.0393(7) Uani 1 1 d . . . . .
H35 H 0.2536 0.2687 0.4543 0.047 Uiso 1 1 calc R U . . .
C36 C 0.7319(2) -0.00920(18) 0.32282(5) 0.0294(6) Uani 1 1 d . . . . .
C37 C 0.4648(2) 0.48997(17) 0.41449(5) 0.0249(6) Uani 1 1 d . . . . .
C38 C 0.2980(2) 0.2106(2) 0.48928(6) 0.0423(8) Uani 1 1 d . . . . .
H38 H 0.2293 0.1984 0.4939 0.051 Uiso 1 1 calc R U . . .
C39 C 0.9748(2) 0.2248(2) 0.46194(5) 0.0335(7) Uani 1 1 d . . . . .
C40 C 0.6981(2) -0.0756(2) 0.33979(7) 0.0452(8) Uani 1 1 d . . . . .
H40 H 0.7250 -0.0757 0.3578 0.054 Uiso 1 1 calc R U . . .
C41 C 0.4045(2) 0.59098(18) 0.34295(5) 0.0273(6) Uani 1 1 d . . . . .
C42 C 0.2473(2) 0.0568(2) 0.33970(6) 0.0364(7) Uani 1 1 d . . . . .
H42 H 0.2033 0.0690 0.3533 0.044 Uiso 1 1 calc R U . . .
C43 C 0.2063(2) 0.0144(2) 0.31681(6) 0.0429(8) Uani 1 1 d . . . . .
H43 H 0.1347 -0.0030 0.3148 0.051 Uiso 1 1 calc R U . . .
C44 C 0.7143(2) 0.2020(2) 0.48957(5) 0.0303(6) Uani 1 1 d . . . . .
C45 C 0.8058(2) -0.1000(2) 0.44769(6) 0.0371(7) Uani 1 1 d . . . . .
H45 H 0.7830 -0.1623 0.4481 0.045 Uiso 1 1 calc R U . . .
C46 C 0.8915(2) -0.0710(2) 0.46401(6) 0.0372(7) Uani 1 1 d . . . . .
H46 H 0.9272 -0.1138 0.4758 0.045 Uiso 1 1 calc R U . . .
C47 C 0.6211(2) 0.4322(2) 0.49101(6) 0.0399(7) Uani 1 1 d . . . . .
H47 H 0.5759 0.4031 0.5022 0.048 Uiso 1 1 calc R U . . .
C48 C 0.4405(14) 0.0556(7) 0.4240(3) 0.0338(17) Uani 0.544(12) 1 d . U P B 1
H48 H 0.4426 0.1172 0.4304 0.041 Uiso 0.544(12) 1 calc R U P B 1
C49 C 0.3225(3) 0.5578(2) 0.43601(6) 0.0469(8) Uani 1 1 d . . . . .
H49 H 0.2555 0.5525 0.4423 0.056 Uiso 1 1 calc R U . . .
C50 C 0.6890(2) -0.0086(2) 0.29687(6) 0.0368(7) Uani 1 1 d . . . . .
H50 H 0.7088 0.0380 0.2852 0.044 Uiso 1 1 calc R U . . .
C51 C 0.2689(2) -0.0028(2) 0.29699(6) 0.0419(8) Uani 1 1 d . . . . .
H51 H 0.2406 -0.0312 0.2811 0.050 Uiso 1 1 calc R U . . .
C52 C 0.5873(3) 0.2002(2) 0.24944(6) 0.0444(8) Uani 1 1 d . . . . .
H52 H 0.5379 0.1657 0.2384 0.053 Uiso 1 1 calc R U . . .
C53 C 0.6172(2) -0.0758(2) 0.28780(7) 0.0487(9) Uani 1 1 d . . . . .
H53 H 0.5893 -0.0758 0.2699 0.058 Uiso 1 1 calc R U . . .
C54 C 0.3732(2) 0.0213(2) 0.30022(6) 0.0430(8) Uani 1 1 d . . . . .
H54 H 0.4166 0.0090 0.2865 0.052 Uiso 1 1 calc R U . . .
C55 C 0.4563(11) -0.0153(8) 0.4417(2) 0.0394(18) Uani 0.544(12) 1 d . U P B 1
H55 H 0.4657 -0.0030 0.4601 0.047 Uiso 0.544(12) 1 calc R U P B 1
C56 C 0.6689(3) 0.2443(2) 0.23913(6) 0.0484(9) Uani 1 1 d . . . . .
H56 H 0.6762 0.2394 0.2208 0.058 Uiso 1 1 calc R U . . .
C57 C 0.6511(2) 0.5926(2) 0.32839(6) 0.0447(8) Uani 1 1 d . . . . .
H57 H 0.6458 0.6062 0.3464 0.054 Uiso 1 1 calc R U . . .
C58 C 0.3135(2) 0.4965(2) 0.29123(6) 0.0397(7) Uani 1 1 d . . . . .
H58 H 0.3152 0.5614 0.2939 0.048 Uiso 1 1 calc R U . . .
C59 C 0.9527(2) 0.0517(2) 0.38223(6) 0.0438(8) Uani 1 1 d . . . . .
H59 H 0.9260 0.1088 0.3878 0.053 Uiso 1 1 calc R U . . .
C60 C 0.6790(3) 0.6583(2) 0.40534(7) 0.0443(8) Uani 1 1 d . . . . .
C61 C 0.4154(2) 0.67780(19) 0.33176(6) 0.0365(7) Uani 1 1 d . . . . .
H61 H 0.4633 0.6860 0.3188 0.044 Uiso 1 1 calc R U . . .
C62 C 0.3757(2) 0.3458(2) 0.30296(6) 0.0429(8) Uani 1 1 d . . . . .
H62 H 0.4201 0.3060 0.3137 0.052 Uiso 1 1 calc R U . . .
C63 C 0.4728(3) 0.6492(2) 0.42882(6) 0.0421(8) Uani 1 1 d . . . . .
H63 H 0.5090 0.7064 0.4307 0.051 Uiso 1 1 calc R U . . .
C64 C 0.7529(2) 0.5183(2) 0.45874(6) 0.0440(8) Uani 1 1 d . . . . .
H64 H 0.7990 0.5474 0.4478 0.053 Uiso 1 1 calc R U . . .
C65 C 0.9559(2) -0.0687(2) 0.35035(7) 0.0461(8) Uani 1 1 d . . . . .
H65 H 0.9309 -0.0948 0.3339 0.055 Uiso 1 1 calc R U . . .
C66 C 0.6712(3) 0.5518(3) 0.27647(7) 0.0555(10) Uani 1 1 d . . . . .
H66 H 0.6788 0.5369 0.2586 0.067 Uiso 1 1 calc R U . . .
C67 C 0.7818(2) 0.2478(2) 0.50783(6) 0.0438(8) Uani 1 1 d . . . . .
H67 H 0.7891 0.3130 0.5068 0.053 Uiso 1 1 calc R U . . .
C68 C 0.2762(2) 0.6553(3) 0.36923(6) 0.0477(8) Uani 1 1 d . . . . .
H68 H 0.2282 0.6477 0.3822 0.057 Uiso 1 1 calc R U . . .
C69 C 1.0292(2) 0.0054(3) 0.39832(7) 0.0596(10) Uani 1 1 d . . . . .
H69 H 1.0543 0.0308 0.4149 0.071 Uiso 1 1 calc R U . . .
C70 C 0.4833(2) 0.2039(3) 0.49922(6) 0.0547(10) Uani 1 1 d . . . . .
H70 H 0.5417 0.1876 0.5111 0.066 Uiso 1 1 calc R U . . .
C71 C 0.3769(3) 0.6399(2) 0.43838(6) 0.0494(9) Uani 1 1 d . . . . .
H71 H 0.3475 0.6909 0.4468 0.059 Uiso 1 1 calc R U . . .
C72 C 0.3342(2) 0.5807(2) 0.36178(5) 0.0356(7) Uani 1 1 d . . . . .
H72 H 0.3257 0.5220 0.3696 0.043 Uiso 1 1 calc R U . . .
C73 C 0.2450(2) 0.4590(3) 0.27164(6) 0.0471(8) Uani 1 1 d . . . . .
H73 H 0.1998 0.4984 0.2609 0.057 Uiso 1 1 calc R U . . .
C74 C 1.0684(3) -0.0773(3) 0.39022(8) 0.0617(11) Uani 1 1 d . . . . .
H74 H 1.1208 -0.1088 0.4012 0.074 Uiso 1 1 calc R U . . .
C75 C 1.0320(3) -0.1139(3) 0.36644(8) 0.0582(10) Uani 1 1 d . . . . .
H75 H 1.0593 -0.1709 0.3609 0.070 Uiso 1 1 calc R U . . .
C76 C 0.7066(2) 0.1063(2) 0.49125(6) 0.0420(8) Uani 1 1 d . . . . .
H76 H 0.6629 0.0735 0.4784 0.050 Uiso 1 1 calc R U . . .
C77 C 0.2882(3) 0.7406(2) 0.35788(7) 0.0506(9) Uani 1 1 d . . . . .
H77 H 0.2483 0.7917 0.3630 0.061 Uiso 1 1 calc R U . . .
C78 C 0.6501(3) 0.5240(2) 0.49525(7) 0.0534(9) Uani 1 1 d . . . . .
H78 H 0.6247 0.5575 0.5093 0.064 Uiso 1 1 calc R U . . .
C79 C 0.2418(2) 0.3657(3) 0.26755(6) 0.0499(9) Uani 1 1 d . . . . .
H79 H 0.1946 0.3402 0.2540 0.060 Uiso 1 1 calc R U . . .
C80 C 0.7155(3) 0.5661(2) 0.47911(7) 0.0535(9) Uani 1 1 d . . . . .
H80 H 0.7349 0.6288 0.4820 0.064 Uiso 1 1 calc R U . . .
C81 C 0.3069(3) 0.3092(2) 0.28309(7) 0.0565(10) Uani 1 1 d . . . . .
H81 H 0.3049 0.2444 0.2802 0.068 Uiso 1 1 calc R U . . .
C82 C 0.3576(3) 0.7518(2) 0.33917(7) 0.0446(8) Uani 1 1 d . . . . .
H82 H 0.3657 0.8106 0.3314 0.054 Uiso 1 1 calc R U . . .
C83 C 0.7624(3) 0.0582(3) 0.51152(7) 0.0562(10) Uani 1 1 d . . . . .
H83 H 0.7553 -0.0068 0.5129 0.067 Uiso 1 1 calc R U . . .
C84 C 0.7319(3) 0.6307(3) 0.31574(8) 0.0581(10) Uani 1 1 d . . . . .
H84 H 0.7808 0.6709 0.3250 0.070 Uiso 1 1 calc R U . . .
C85 C 0.4285(7) -0.0489(6) 0.38849(16) 0.0357(17) Uani 0.544(12) 1 d . U P B 1
H85 H 0.4212 -0.0616 0.3701 0.043 Uiso 0.544(12) 1 calc R U P B 1
C86 C 0.3831(3) 0.1873(3) 0.50615(7) 0.0622(11) Uani 1 1 d . . . . .
H86 H 0.3735 0.1597 0.5227 0.075 Uiso 1 1 calc R U . . .
C87 C 0.7410(3) 0.6103(3) 0.28982(8) 0.0579(10) Uani 1 1 d . . . . .
H87 H 0.7960 0.6369 0.2811 0.070 Uiso 1 1 calc R U . . .
C88 C 0.5866(3) -0.1419(3) 0.30465(8) 0.0616(10) Uani 1 1 d . . . . .
H88 H 0.5382 -0.1882 0.2983 0.074 Uiso 1 1 calc R U . . .
C89 C 0.6256(3) -0.1415(2) 0.33076(8) 0.0625(10) Uani 1 1 d . . . . .
H89 H 0.6028 -0.1864 0.3425 0.075 Uiso 1 1 calc R U . . .
C90 C 0.8504(3) 0.7108(2) 0.39384(7) 0.0542(9) Uani 1 1 d . . . . .
H90A H 0.8203 0.7729 0.3961 0.065 Uiso 1 1 calc R U . . .
H90B H 0.8792 0.7092 0.3765 0.065 Uiso 1 1 calc R U . . .
C91 C 0.8276(3) 0.1054(3) 0.52950(7) 0.0635(11) Uani 1 1 d . . . . .
H91 H 0.8654 0.0727 0.5434 0.076 Uiso 1 1 calc R U . . .
C92 C 0.8393(3) 0.1987(3) 0.52779(7) 0.0636(11) Uani 1 1 d . . . . .
H92 H 0.8865 0.2302 0.5402 0.076 Uiso 1 1 calc R U . . .
C93 C 0.1315(6) 0.3291(5) 0.3859(2) 0.047(2) Uani 0.455(13) 1 d G U P B 1
H93 H 0.0752 0.3705 0.3878 0.056 Uiso 0.455(13) 1 calc R U P B 1
C94 C 0.1486(7) 0.2550(7) 0.40303(16) 0.0407(18) Uani 0.455(13) 1 d G U P B 1
H94 H 0.1041 0.2456 0.4167 0.049 Uiso 0.455(13) 1 calc R U P B 1
C95 C 0.2310(9) 0.1946(6) 0.40025(19) 0.0368(18) Uani 0.455(13) 1 d G U P B 1
H95 H 0.2427 0.1439 0.4120 0.044 Uiso 0.455(13) 1 calc R U P B 1
C96 C 0.2962(8) 0.2083(6) 0.3803(2) 0.0291(18) Uani 0.455(13) 1 d G U P B 1
C97 C 0.2790(7) 0.2824(7) 0.3631(2) 0.0394(18) Uani 0.455(13) 1 d G U P B 1
H97 H 0.3236 0.2918 0.3495 0.047 Uiso 0.455(13) 1 calc R U P B 1
C98 C 0.1967(7) 0.3429(5) 0.3659(2) 0.0489(19) Uani 0.455(13) 1 d G U P B 1
H98 H 0.1849 0.3935 0.3542 0.059 Uiso 0.455(13) 1 calc R U P B 1
C99 C 0.4584(7) -0.1037(6) 0.43259(16) 0.0421(18) Uani 0.544(12) 1 d . U P B 1
H99 H 0.4685 -0.1536 0.4446 0.051 Uiso 0.544(12) 1 calc R U P B 1
C100 C 1.0415(3) 0.3785(3) 0.47363(8) 0.0700(11) Uani 1 1 d . . . . .
H10A H 1.0066 0.3889 0.4899 0.084 Uiso 1 1 calc R U . . .
H10B H 1.1100 0.3491 0.4788 0.084 Uiso 1 1 calc R U . . .
C1A C 1.059(4) 0.487(2) 0.3175(11) 0.070(5) Uani 0.118(8) 1 d D U P A 2
H1AA H 1.0918 0.4772 0.3356 0.084 Uiso 0.118(8) 1 calc R U P A 2
H1AB H 1.1031 0.4596 0.3046 0.084 Uiso 0.118(8) 1 calc R U P A 2
C102 C 0.9373(3) 0.6950(3) 0.41511(9) 0.0818(14) Uani 1 1 d . . . . .
H10C H 0.9693 0.6346 0.4126 0.123 Uiso 1 1 calc R U . . .
H10D H 0.9093 0.6967 0.4323 0.123 Uiso 1 1 calc R U . . .
H10E H 0.9902 0.7435 0.4143 0.123 Uiso 1 1 calc R U . . .
C1B C 1.035(3) 0.586(2) 0.3119(9) 0.077(6) Uani 0.118(8) 1 d D U P A 2
H1BA H 0.9703 0.5904 0.3000 0.115 Uiso 0.118(8) 1 calc R U P A 2
H1BB H 1.0926 0.6139 0.3036 0.115 Uiso 0.118(8) 1 calc R U P A 2
H1BC H 1.0250 0.6178 0.3284 0.115 Uiso 0.118(8) 1 calc R U P A 2
C104 C 1.0592(4) 0.4663(3) 0.46173(10) 0.1017(17) Uani 1 1 d . . . . .
H10F H 1.1002 0.4574 0.4466 0.153 Uiso 1 1 calc R U . . .
H10G H 1.0976 0.5067 0.4747 0.153 Uiso 1 1 calc R U . . .
H10H H 0.9919 0.4947 0.4557 0.153 Uiso 1 1 calc R U . . .
C106 C 0.4461(8) -0.1205(5) 0.40626(14) 0.0441(17) Uani 0.544(12) 1 d . U P B 1
H106 H 0.4495 -0.1821 0.4000 0.053 Uiso 0.544(12) 1 calc R U P B 1
Cl1 Cl 0.84190(5) 0.39635(5) 0.38116(2) 0.03100(16) Uani 1 1 d . . . . .
O2 O 0.74103(15) 0.43910(14) 0.37737(5) 0.0518(6) Uani 1 1 d . . . . .
O3 O 0.85373(16) 0.33511(15) 0.35950(4) 0.0477(6) Uani 1 1 d . . . . .
O5 O 0.8522(2) 0.34405(17) 0.40476(4) 0.0655(7) Uani 1 1 d . . . . .
O6 O 0.91917(17) 0.46695(16) 0.38190(6) 0.0727(8) Uani 1 1 d . . . . .
O8 O 1.0175(2) 0.3428(2) 0.22873(6) 0.0811(8) Uani 1 1 d . . . . .
H8 H 0.9812 0.3603 0.2407 0.122 Uiso 1 1 calc R U . . .
C105 C 0.9585(4) 0.2835(3) 0.21165(8) 0.0803(13) Uani 1 1 d . . . . .
H10I H 1.0015 0.2617 0.1980 0.120 Uiso 1 1 calc R U . . .
H10J H 0.8974 0.3165 0.2034 0.120 Uiso 1 1 calc R U . . .
H10K H 0.9353 0.2305 0.2216 0.120 Uiso 1 1 calc R U . . .
C98A C 0.1919(5) 0.3410(4) 0.37845(19) 0.0461(17) Uani 0.545(13) 1 d G U P B 2
H98A H 0.1793 0.4004 0.3709 0.055 Uiso 0.545(13) 1 calc R U P B 2
C93A C 0.1232(5) 0.3046(5) 0.39527(16) 0.0445(19) Uani 0.545(13) 1 d G U P B 2
H93A H 0.0637 0.3390 0.3992 0.053 Uiso 0.545(13) 1 calc R U P B 2
C94A C 0.1417(6) 0.2177(6) 0.40633(13) 0.0462(17) Uani 0.545(13) 1 d G U P B 2
H94A H 0.0947 0.1928 0.4178 0.055 Uiso 0.545(13) 1 calc R U P B 2
C95A C 0.2288(7) 0.1673(5) 0.40058(17) 0.0366(16) Uani 0.545(13) 1 d G U P B 2
H95A H 0.2414 0.1079 0.4081 0.044 Uiso 0.545(13) 1 calc R U P B 2
C96A C 0.2975(6) 0.2037(5) 0.38376(16) 0.0279(16) Uani 0.545(13) 1 d G U P B 2
C97A C 0.2790(5) 0.2906(5) 0.37270(17) 0.0373(16) Uani 0.545(13) 1 d G U P B 2
H97A H 0.3260 0.3155 0.3612 0.045 Uiso 0.545(13) 1 calc R U P B 2
C16A C 0.4123(13) 0.0417(6) 0.3969(2) 0.027(2) Uani 0.456(12) 1 d G U P B 2
C48A C 0.4422(16) 0.0646(6) 0.4230(3) 0.032(2) Uani 0.456(12) 1 d G U P B 2
H48A H 0.4603 0.1265 0.4276 0.038 Uiso 0.456(12) 1 calc R U P B 2
C55A C 0.4455(12) -0.0031(8) 0.4424(2) 0.039(2) Uani 0.456(12) 1 d G U P B 2
H55A H 0.4659 0.0126 0.4603 0.047 Uiso 0.456(12) 1 calc R U P B 2
C99A C 0.4190(8) -0.0937(7) 0.43572(14) 0.044(2) Uani 0.456(12) 1 d G U P B 2
H99A H 0.4213 -0.1399 0.4490 0.053 Uiso 0.456(12) 1 calc R U P B 2
C1C C 0.3892(9) -0.1165(5) 0.40962(15) 0.0459(19) Uani 0.456(12) 1 d G U P B 2
H1C H 0.3710 -0.1785 0.4050 0.055 Uiso 0.456(12) 1 calc R U P B 2
C85A C 0.3858(9) -0.0488(6) 0.39023(15) 0.0368(19) Uani 0.456(12) 1 d G U P B 2
H85A H 0.3654 -0.0645 0.3724 0.044 Uiso 0.456(12) 1 calc R U P B 2
C1D C 1.0246(4) 0.5080(4) 0.31053(11) 0.0677(17) Uani 0.882(8) 1 d D U P A 1
H1DA H 1.0102 0.5430 0.2939 0.081 Uiso 0.882(8) 1 calc R U P A 1
H1DB H 1.0887 0.4710 0.3092 0.081 Uiso 0.882(8) 1 calc R U P A 1
C1E C 1.0430(4) 0.5740(3) 0.33274(11) 0.0753(17) Uani 0.882(8) 1 d D U P A 1
H1EA H 1.1058 0.6105 0.3305 0.113 Uiso 0.882(8) 1 calc R U P A 1
H1EB H 1.0528 0.5397 0.3494 0.113 Uiso 0.882(8) 1 calc R U P A 1
H1EC H 0.9826 0.6152 0.3330 0.113 Uiso 0.882(8) 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
Cu1 C6 2.052(2) . ?
Cu1 C1 2.085(2) . ?
Cu1 C2 2.098(2) . ?
Cu1 P2 2.2571(7) . ?
Cu1 Cu4 2.4597(4) . ?
Cu1 Cu2 2.4685(4) . ?
Cu1 Cu3 2.4832(4) . ?
Cu2 C2 2.047(2) . ?
Cu2 C1 2.118(2) . ?
Cu2 C7 2.134(2) . ?
Cu2 P1 2.2485(7) . ?
Cu3 C1 2.030(2) . ?
Cu3 C6 2.123(2) . ?
Cu3 C9 2.183(2) . ?
Cu3 P4 2.2401(7) . ?
Cu4 C6 2.048(3) . ?
Cu4 C2 2.108(2) . ?
Cu4 C21 2.148(2) . ?
Cu4 P3 2.2367(7) . ?
P1 C11 1.821(3) . ?
P1 C44 1.828(3) . ?
P1 C15 1.830(3) . ?
P2 C16A 1.816(8) . ?
P2 C17 1.825(3) . ?
P2 C16 1.833(8) . ?
P2 C96 1.834(7) . ?
P2 C96A 1.839(5) . ?
P3 C14 1.818(3) . ?
P3 C41 1.831(3) . ?
P3 C13 1.832(3) . ?
P4 C36 1.824(3) . ?
P4 C28 1.829(3) . ?
P4 C23 1.8321(13) . ?
O1 C31 1.225(3) . ?
O4 C39 1.214(3) . ?
O7 C60 1.216(4) . ?
N1 C39 1.385(4) . ?
N1 C8 1.404(3) . ?
N1 H1 0.78(2) . ?
N2 C31 1.381(3) . ?
N2 C5 1.392(3) . ?
N2 H2 0.8800 . ?
N3 C60 1.392(4) . ?
N3 C30 1.401(3) . ?
N3 H3 0.8800 . ?
N4 C31 1.344(4) . ?
N4 C1D 1.446(5) . ?
N4 C1A 1.65(5) . ?
N4 H4B 0.8800 . ?
N4 H4A 0.8800 . ?
N5 C39 1.346(4) . ?
N5 C100 1.446(4) . ?
N5 H5 0.8800 . ?
N6 C60 1.343(4) . ?
N6 C90 1.454(4) . ?
N6 H6 0.8800 . ?
C1 C7 1.236(3) . ?
C2 C21 1.236(3) . ?
C3 C10 1.398(4) . ?
C3 C8 1.417(4) . ?
C3 C7 1.452(3) . ?
C4 C18 1.394(4) . ?
C4 C5 1.408(4) . ?
C4 C9 1.444(3) . ?
C5 C20 1.395(4) . ?
C6 C9 1.239(3) . ?
C8 C19 1.392(4) . ?
C10 C45 1.384(4) . ?
C10 H10 0.9500 . ?
C11 C34 1.383(4) . ?
C11 C47 1.384(4) . ?
C12 C35 1.386(4) . ?
C12 C15 1.387(4) . ?
C12 H12 0.9500 . ?
C13 C62 1.380(4) . ?
C13 C58 1.389(4) . ?
C14 C33 1.382(4) . ?
C14 C57 1.392(4) . ?
C15 C70 1.379(4) . ?
C16 C48 1.377(7) . ?
C16 C85 1.383(8) . ?
C17 C32 1.383(4) . ?
C17 C42 1.394(4) . ?
C18 C52 1.381(4) . ?
C18 H18 0.9500 . ?
C19 C46 1.389(4) . ?
C19 H19 0.9500 . ?
C20 C56 1.381(4) . ?
C20 H20 0.9500 . ?
C21 C37 1.448(3) . ?
C22 C23 1.3900 . ?
C22 C27 1.3900 . ?
C22 H22 0.9500 . ?
C23 C24 1.3900 . ?
C24 C25 1.3900 . ?
C24 H24 0.9500 . ?
C25 C26 1.3900 . ?
C25 H25 0.9500 . ?
C26 C27 1.3900 . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C59 1.373(4) . ?
C28 C65 1.396(4) . ?
C29 C49 1.386(4) . ?
C29 C37 1.395(4) . ?
C29 H29 0.9500 . ?
C30 C63 1.396(4) . ?
C30 C37 1.407(4) . ?
C32 C54 1.388(4) . ?
C32 H32 0.9500 . ?
C33 C66 1.397(4) . ?
C33 H33 0.9500 . ?
C34 C64 1.381(4) . ?
C34 H34 0.9500 . ?
C35 C38 1.361(4) . ?
C35 H35 0.9500 . ?
C36 C50 1.385(4) . ?
C36 C40 1.391(4) . ?
C38 C86 1.368(4) . ?
C38 H38 0.9500 . ?
C40 C89 1.381(5) . ?
C40 H40 0.9500 . ?
C41 C72 1.386(4) . ?
C41 C61 1.393(4) . ?
C42 C43 1.379(4) . ?
C42 H42 0.9500 . ?
C43 C51 1.371(4) . ?
C43 H43 0.9500 . ?
C44 C67 1.381(4) . ?
C44 C76 1.393(4) . ?
C45 C46 1.382(4) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C78 1.392(4) . ?
C47 H47 0.9500 . ?
C48 C55 1.371(8) . ?
C48 H48 0.9500 . ?
C49 C71 1.377(5) . ?
C49 H49 0.9500 . ?
C50 C53 1.390(4) . ?
C50 H50 0.9500 . ?
C51 C54 1.379(4) . ?
C51 H51 0.9500 . ?
C52 C56 1.373(4) . ?
C52 H52 0.9500 . ?
C53 C88 1.368(5) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C99 1.363(9) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C84 1.386(4) . ?
C57 H57 0.9500 . ?
C58 C73 1.379(4) . ?
C58 H58 0.9500 . ?
C59 C69 1.392(4) . ?
C59 H59 0.9500 . ?
C61 C82 1.376(4) . ?
C61 H61 0.9500 . ?
C62 C81 1.386(4) . ?
C62 H62 0.9500 . ?
C63 C71 1.373(4) . ?
C63 H63 0.9500 . ?
C64 C80 1.372(5) . ?
C64 H64 0.9500 . ?
C65 C75 1.381(4) . ?
C65 H65 0.9500 . ?
C66 C87 1.368(5) . ?
C66 H66 0.9500 . ?
C67 C92 1.395(4) . ?
C67 H67 0.9500 . ?
C68 C77 1.378(5) . ?
C68 C72 1.385(4) . ?
C68 H68 0.9500 . ?
C69 C74 1.377(5) . ?
C69 H69 0.9500 . ?
C70 C86 1.387(4) . ?
C70 H70 0.9500 . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 C79 1.368(5) . ?
C73 H73 0.9500 . ?
C74 C75 1.365(5) . ?
C74 H74 0.9500 . ?
C75 H75 0.9500 . ?
C76 C83 1.388(4) . ?
C76 H76 0.9500 . ?
C77 C82 1.375(5) . ?
C77 H77 0.9500 . ?
C78 C80 1.372(5) . ?
C78 H78 0.9500 . ?
C79 C81 1.369(5) . ?
C79 H79 0.9500 . ?
C80 H80 0.9500 . ?
C81 H81 0.9500 . ?
C82 H82 0.9500 . ?
C83 C91 1.366(5) . ?
C83 H83 0.9500 . ?
C84 C87 1.370(5) . ?
C84 H84 0.9500 . ?
C85 C106 1.381(8) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
C87 H87 0.9500 . ?
C88 C89 1.378(5) . ?
C88 H88 0.9500 . ?
C89 H89 0.9500 . ?
C90 C102 1.500(5) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 C92 1.362(5) . ?
C91 H91 0.9500 . ?
C92 H92 0.9500 . ?
C93 C94 1.3900 . ?
C93 C98 1.3900 . ?
C93 H93 0.9500 . ?
C94 C95 1.3900 . ?
C94 H94 0.9500 . ?
C95 C96 1.3900 . ?
C95 H95 0.9500 . ?
C96 C97 1.3900 . ?
C97 C98 1.3900 . ?
C97 H97 0.9500 . ?
C98 H98 0.9500 . ?
C99 C106 1.359(8) . ?
C99 H99 0.9500 . ?
C100 C104 1.435(5) . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
C1A C1B 1.487(12) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C102 H10C 0.9800 . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9800 . ?
C1B H1BC 0.9800 . ?
C104 H10F 0.9800 . ?
C104 H10G 0.9800 . ?
C104 H10H 0.9800 . ?
C106 H106 0.9500 . ?
Cl1 O5 1.417(2) . ?
Cl1 O6 1.423(2) . ?
Cl1 O2 1.432(2) . ?
Cl1 O3 1.435(2) . ?
O8 C105 1.395(5) . ?
O8 H8 0.8400 . ?
C105 H10I 0.9800 . ?
C105 H10J 0.9800 . ?
C105 H10K 0.9800 . ?
C98A C93A 1.3900 . ?
C98A C97A 1.3900 . ?
C98A H98A 0.9500 . ?
C93A C94A 1.3900 . ?
C93A H93A 0.9500 . ?
C94A C95A 1.3900 . ?
C94A H94A 0.9500 . ?
C95A C96A 1.3900 . ?
C95A H95A 0.9500 . ?
C96A C97A 1.3900 . ?
C97A H97A 0.9500 . ?
C16A C48A 1.3900 . ?
C16A C85A 1.3900 . ?
C48A C55A 1.3900 . ?
C48A H48A 0.9500 . ?
C55A C99A 1.3900 . ?
C55A H55A 0.9500 . ?
C99A C1C 1.3900 . ?
C99A H99A 0.9500 . ?
C1C C85A 1.3900 . ?
C1C H1C 0.9500 . ?
C85A H85A 0.9500 . ?
C1D C1E 1.483(7) . ?
C1D H1DA 0.9900 . ?
C1D H1DB 0.9900 . ?
C1E H1EA 0.9800 . ?
C1E H1EB 0.9800 . ?
C1E H1EC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 Cu1 C1 104.79(10) . . ?
C6 Cu1 C2 104.18(9) . . ?
C1 Cu1 C2 102.88(9) . . ?
C6 Cu1 P2 118.59(7) . . ?
C1 Cu1 P2 115.92(7) . . ?
C2 Cu1 P2 108.79(7) . . ?
C6 Cu1 Cu4 53.07(7) . . ?
C1 Cu1 Cu4 128.61(7) . . ?
C2 Cu1 Cu4 54.40(7) . . ?
P2 Cu1 Cu4 115.15(2) . . ?
C6 Cu1 Cu2 131.36(7) . . ?
C1 Cu1 Cu2 54.65(6) . . ?
C2 Cu1 Cu2 52.50(7) . . ?
P2 Cu1 Cu2 109.77(2) . . ?
Cu4 Cu1 Cu2 102.158(14) . . ?
C6 Cu1 Cu3 54.84(7) . . ?
C1 Cu1 Cu3 51.88(6) . . ?
C2 Cu1 Cu3 124.56(7) . . ?
P2 Cu1 Cu3 126.50(2) . . ?
Cu4 Cu1 Cu3 99.855(14) . . ?
Cu2 Cu1 Cu3 100.060(14) . . ?
C2 Cu2 C1 103.49(9) . . ?
C2 Cu2 C7 137.27(9) . . ?
C1 Cu2 C7 33.79(9) . . ?
C2 Cu2 P1 105.80(7) . . ?
C1 Cu2 P1 150.64(7) . . ?
C7 Cu2 P1 116.87(7) . . ?
C2 Cu2 Cu1 54.40(7) . . ?
C1 Cu2 Cu1 53.41(7) . . ?
C7 Cu2 Cu1 85.41(7) . . ?
P1 Cu2 Cu1 153.17(2) . . ?
C1 Cu3 C6 104.17(9) . . ?
C1 Cu3 C9 137.04(9) . . ?
C6 Cu3 C9 33.41(9) . . ?
C1 Cu3 P4 110.90(7) . . ?
C6 Cu3 P4 142.24(7) . . ?
C9 Cu3 P4 109.38(7) . . ?
C1 Cu3 Cu1 53.89(7) . . ?
C6 Cu3 Cu1 52.19(7) . . ?
C9 Cu3 Cu1 83.44(7) . . ?
P4 Cu3 Cu1 150.46(2) . . ?
C6 Cu4 C2 103.95(10) . . ?
C6 Cu4 C21 137.61(10) . . ?
C2 Cu4 C21 33.74(9) . . ?
C6 Cu4 P3 104.66(7) . . ?
C2 Cu4 P3 150.87(7) . . ?
C21 Cu4 P3 117.68(7) . . ?
C6 Cu4 Cu1 53.21(7) . . ?
C2 Cu4 Cu1 54.02(7) . . ?
C21 Cu4 Cu1 86.76(7) . . ?
P3 Cu4 Cu1 148.49(2) . . ?
C11 P1 C44 103.89(12) . . ?
C11 P1 C15 105.18(12) . . ?
C44 P1 C15 102.15(12) . . ?
C11 P1 Cu2 109.64(9) . . ?
C44 P1 Cu2 121.60(9) . . ?
C15 P1 Cu2 112.88(8) . . ?
C16A P2 C17 102.4(4) . . ?
C17 P2 C16 103.8(4) . . ?
C17 P2 C96 98.6(4) . . ?
C16 P2 C96 109.3(5) . . ?
C16A P2 C96A 100.9(6) . . ?
C17 P2 C96A 102.3(3) . . ?
C16A P2 Cu1 114.2(5) . . ?
C17 P2 Cu1 121.85(9) . . ?
C16 P2 Cu1 110.7(4) . . ?
C96 P2 Cu1 111.5(3) . . ?
C96A P2 Cu1 112.5(3) . . ?
C14 P3 C41 103.63(12) . . ?
C14 P3 C13 104.27(12) . . ?
C41 P3 C13 102.03(12) . . ?
C14 P3 Cu4 111.48(8) . . ?
C41 P3 Cu4 120.49(9) . . ?
C13 P3 Cu4 113.25(9) . . ?
C36 P4 C28 103.01(13) . . ?
C36 P4 C23 107.90(10) . . ?
C28 P4 C23 99.23(10) . . ?
C36 P4 Cu3 103.10(8) . . ?
C28 P4 Cu3 120.11(9) . . ?
C23 P4 Cu3 121.79(6) . . ?
C39 N1 C8 127.8(2) . . ?
C39 N1 H1 116.7(18) . . ?
C8 N1 H1 115.2(18) . . ?
C31 N2 C5 127.8(2) . . ?
C31 N2 H2 116.1 . . ?
C5 N2 H2 116.1 . . ?
C60 N3 C30 127.6(2) . . ?
C60 N3 H3 116.2 . . ?
C30 N3 H3 116.2 . . ?
C31 N4 C1D 120.8(3) . . ?
C31 N4 C1A 131(2) . . ?
C31 N4 H4B 114.7 . . ?
C1A N4 H4B 114.7 . . ?
C31 N4 H4A 119.6 . . ?
C1D N4 H4A 119.6 . . ?
C39 N5 C100 121.7(3) . . ?
C39 N5 H5 119.2 . . ?
C100 N5 H5 119.2 . . ?
C60 N6 C90 122.3(3) . . ?
C60 N6 H6 118.9 . . ?
C90 N6 H6 118.9 . . ?
C7 C1 Cu3 146.0(2) . . ?
C7 C1 Cu1 139.7(2) . . ?
Cu3 C1 Cu1 74.23(8) . . ?
C7 C1 Cu2 73.82(16) . . ?
Cu3 C1 Cu2 132.38(12) . . ?
Cu1 C1 Cu2 71.94(8) . . ?
C21 C2 Cu2 143.9(2) . . ?
C21 C2 Cu1 143.0(2) . . ?
Cu2 C2 Cu1 73.09(8) . . ?
C21 C2 Cu4 74.91(16) . . ?
Cu2 C2 Cu4 134.67(12) . . ?
Cu1 C2 Cu4 71.58(7) . . ?
C10 C3 C8 119.5(2) . . ?
C10 C3 C7 119.3(2) . . ?
C8 C3 C7 121.1(2) . . ?
C18 C4 C5 118.9(2) . . ?
C18 C4 C9 119.2(2) . . ?
C5 C4 C9 121.8(2) . . ?
N2 C5 C20 123.8(2) . . ?
N2 C5 C4 117.4(2) . . ?
C20 C5 C4 118.9(2) . . ?
C9 C6 Cu4 145.4(2) . . ?
C9 C6 Cu1 140.9(2) . . ?
Cu4 C6 Cu1 73.72(8) . . ?
C9 C6 Cu3 75.94(16) . . ?
Cu4 C6 Cu3 130.10(12) . . ?
Cu1 C6 Cu3 72.96(8) . . ?
C1 C7 C3 161.2(3) . . ?
C1 C7 Cu2 72.39(16) . . ?
C3 C7 Cu2 126.16(17) . . ?
C19 C8 N1 123.6(2) . . ?
C19 C8 C3 118.9(2) . . ?
N1 C8 C3 117.4(2) . . ?
C6 C9 C4 161.2(3) . . ?
C6 C9 Cu3 70.65(16) . . ?
C4 C9 Cu3 127.64(18) . . ?
C45 C10 C3 120.7(3) . . ?
C45 C10 H10 119.6 . . ?
C3 C10 H10 119.6 . . ?
C34 C11 C47 119.1(3) . . ?
C34 C11 P1 117.7(2) . . ?
C47 C11 P1 123.1(2) . . ?
C35 C12 C15 120.8(3) . . ?
C35 C12 H12 119.6 . . ?
C15 C12 H12 119.6 . . ?
C62 C13 C58 118.6(3) . . ?
C62 C13 P3 120.0(2) . . ?
C58 C13 P3 121.4(2) . . ?
C33 C14 C57 118.4(3) . . ?
C33 C14 P3 123.2(2) . . ?
C57 C14 P3 118.4(2) . . ?
C70 C15 C12 117.5(3) . . ?
C70 C15 P1 123.6(2) . . ?
C12 C15 P1 118.8(2) . . ?
C48 C16 C85 116.9(5) . . ?
C48 C16 P2 122.2(7) . . ?
C85 C16 P2 120.2(7) . . ?
C32 C17 C42 118.7(2) . . ?
C32 C17 P2 119.8(2) . . ?
C42 C17 P2 121.5(2) . . ?
C52 C18 C4 121.7(3) . . ?
C52 C18 H18 119.2 . . ?
C4 C18 H18 119.2 . . ?
C46 C19 C8 120.4(3) . . ?
C46 C19 H19 119.8 . . ?
C8 C19 H19 119.8 . . ?
C56 C20 C5 120.4(3) . . ?
C56 C20 H20 119.8 . . ?
C5 C20 H20 119.8 . . ?
C2 C21 C37 160.2(2) . . ?
C2 C21 Cu4 71.35(15) . . ?
C37 C21 Cu4 128.27(17) . . ?
C23 C22 C27 120.0 . . ?
C23 C22 H22 120.0 . . ?
C27 C22 H22 120.0 . . ?
C24 C23 C22 120.0 . . ?
C24 C23 P4 124.13(10) . . ?
C22 C23 P4 115.75(10) . . ?
C25 C24 C23 120.0 . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 120.0 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C27 120.0 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 C22 120.0 . . ?
C26 C27 H27 120.0 . . ?
C22 C27 H27 120.0 . . ?
C59 C28 C65 119.0(3) . . ?
C59 C28 P4 120.3(2) . . ?
C65 C28 P4 120.6(2) . . ?
C49 C29 C37 121.4(3) . . ?
C49 C29 H29 119.3 . . ?
C37 C29 H29 119.3 . . ?
C63 C30 N3 122.8(3) . . ?
C63 C30 C37 119.2(3) . . ?
N3 C30 C37 117.9(2) . . ?
O1 C31 N4 122.4(3) . . ?
O1 C31 N2 123.8(3) . . ?
N4 C31 N2 113.9(2) . . ?
C17 C32 C54 119.9(3) . . ?
C17 C32 H32 120.0 . . ?
C54 C32 H32 120.0 . . ?
C14 C33 C66 120.3(3) . . ?
C14 C33 H33 119.9 . . ?
C66 C33 H33 119.9 . . ?
C64 C34 C11 120.8(3) . . ?
C64 C34 H34 119.6 . . ?
C11 C34 H34 119.6 . . ?
C38 C35 C12 120.7(3) . . ?
C38 C35 H35 119.7 . . ?
C12 C35 H35 119.7 . . ?
C50 C36 C40 118.6(3) . . ?
C50 C36 P4 122.4(2) . . ?
C40 C36 P4 118.8(2) . . ?
C29 C37 C30 118.7(2) . . ?
C29 C37 C21 119.3(2) . . ?
C30 C37 C21 122.0(2) . . ?
C35 C38 C86 119.5(3) . . ?
C35 C38 H38 120.3 . . ?
C86 C38 H38 120.3 . . ?
O4 C39 N5 122.6(3) . . ?
O4 C39 N1 123.4(3) . . ?
N5 C39 N1 113.9(2) . . ?
C89 C40 C36 120.7(3) . . ?
C89 C40 H40 119.7 . . ?
C36 C40 H40 119.7 . . ?
C72 C41 C61 118.5(3) . . ?
C72 C41 P3 118.0(2) . . ?
C61 C41 P3 123.4(2) . . ?
C43 C42 C17 120.9(3) . . ?
C43 C42 H42 119.5 . . ?
C17 C42 H42 119.5 . . ?
C51 C43 C42 120.0(3) . . ?
C51 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C67 C44 C76 118.7(3) . . ?
C67 C44 P1 122.9(2) . . ?
C76 C44 P1 118.4(2) . . ?
C46 C45 C10 119.6(3) . . ?
C46 C45 H45 120.2 . . ?
C10 C45 H45 120.2 . . ?
C45 C46 C19 120.9(3) . . ?
C45 C46 H46 119.5 . . ?
C19 C46 H46 119.5 . . ?
C11 C47 C78 119.8(3) . . ?
C11 C47 H47 120.1 . . ?
C78 C47 H47 120.1 . . ?
C55 C48 C16 122.7(5) . . ?
C55 C48 H48 118.7 . . ?
C16 C48 H48 118.7 . . ?
C71 C49 C29 119.0(3) . . ?
C71 C49 H49 120.5 . . ?
C29 C49 H49 120.5 . . ?
C36 C50 C53 120.4(3) . . ?
C36 C50 H50 119.8 . . ?
C53 C50 H50 119.8 . . ?
C43 C51 C54 119.7(3) . . ?
C43 C51 H51 120.1 . . ?
C54 C51 H51 120.1 . . ?
C56 C52 C18 118.8(3) . . ?
C56 C52 H52 120.6 . . ?
C18 C52 H52 120.6 . . ?
C88 C53 C50 120.1(3) . . ?
C88 C53 H53 120.0 . . ?
C50 C53 H53 120.0 . . ?
C51 C54 C32 120.7(3) . . ?
C51 C54 H54 119.6 . . ?
C32 C54 H54 119.6 . . ?
C99 C55 C48 118.9(6) . . ?
C99 C55 H55 120.5 . . ?
C48 C55 H55 120.5 . . ?
C52 C56 C20 121.3(3) . . ?
C52 C56 H56 119.4 . . ?
C20 C56 H56 119.4 . . ?
C84 C57 C14 120.9(3) . . ?
C84 C57 H57 119.5 . . ?
C14 C57 H57 119.5 . . ?
C73 C58 C13 120.5(3) . . ?
C73 C58 H58 119.8 . . ?
C13 C58 H58 119.8 . . ?
C28 C59 C69 120.4(3) . . ?
C28 C59 H59 119.8 . . ?
C69 C59 H59 119.8 . . ?
O7 C60 N6 122.8(3) . . ?
O7 C60 N3 123.5(3) . . ?
N6 C60 N3 113.7(3) . . ?
C82 C61 C41 120.9(3) . . ?
C82 C61 H61 119.6 . . ?
C41 C61 H61 119.6 . . ?
C13 C62 C81 120.3(3) . . ?
C13 C62 H62 119.8 . . ?
C81 C62 H62 119.8 . . ?
C71 C63 C30 120.5(3) . . ?
C71 C63 H63 119.8 . . ?
C30 C63 H63 119.8 . . ?
C80 C64 C34 119.6(3) . . ?
C80 C64 H64 120.2 . . ?
C34 C64 H64 120.2 . . ?
C75 C65 C28 120.1(3) . . ?
C75 C65 H65 120.0 . . ?
C28 C65 H65 120.0 . . ?
C87 C66 C33 120.3(3) . . ?
C87 C66 H66 119.8 . . ?
C33 C66 H66 119.8 . . ?
C44 C67 C92 120.1(3) . . ?
C44 C67 H67 119.9 . . ?
C92 C67 H67 119.9 . . ?
C77 C68 C72 120.0(3) . . ?
C77 C68 H68 120.0 . . ?
C72 C68 H68 120.0 . . ?
C74 C69 C59 120.0(3) . . ?
C74 C69 H69 120.0 . . ?
C59 C69 H69 120.0 . . ?
C15 C70 C86 121.3(3) . . ?
C15 C70 H70 119.4 . . ?
C86 C70 H70 119.4 . . ?
C63 C71 C49 121.2(3) . . ?
C63 C71 H71 119.4 . . ?
C49 C71 H71 119.4 . . ?
C68 C72 C41 120.5(3) . . ?
C68 C72 H72 119.8 . . ?
C41 C72 H72 119.8 . . ?
C79 C73 C58 120.5(3) . . ?
C79 C73 H73 119.7 . . ?
C58 C73 H73 119.7 . . ?
C75 C74 C69 120.0(3) . . ?
C75 C74 H74 120.0 . . ?
C69 C74 H74 120.0 . . ?
C74 C75 C65 120.6(3) . . ?
C74 C75 H75 119.7 . . ?
C65 C75 H75 119.7 . . ?
C83 C76 C44 120.7(3) . . ?
C83 C76 H76 119.7 . . ?
C44 C76 H76 119.7 . . ?
C82 C77 C68 120.1(3) . . ?
C82 C77 H77 119.9 . . ?
C68 C77 H77 119.9 . . ?
C80 C78 C47 120.1(3) . . ?
C80 C78 H78 120.0 . . ?
C47 C78 H78 120.0 . . ?
C73 C79 C81 119.6(3) . . ?
C73 C79 H79 120.2 . . ?
C81 C79 H79 120.2 . . ?
C78 C80 C64 120.5(3) . . ?
C78 C80 H80 119.8 . . ?
C64 C80 H80 119.8 . . ?
C79 C81 C62 120.5(3) . . ?
C79 C81 H81 119.7 . . ?
C62 C81 H81 119.7 . . ?
C77 C82 C61 120.0(3) . . ?
C77 C82 H82 120.0 . . ?
C61 C82 H82 120.0 . . ?
C91 C83 C76 119.4(3) . . ?
C91 C83 H83 120.3 . . ?
C76 C83 H83 120.3 . . ?
C87 C84 C57 119.9(3) . . ?
C87 C84 H84 120.0 . . ?
C57 C84 H84 120.0 . . ?
C106 C85 C16 120.4(6) . . ?
C106 C85 H85 119.8 . . ?
C16 C85 H85 119.8 . . ?
C38 C86 C70 120.2(3) . . ?
C38 C86 H86 119.9 . . ?
C70 C86 H86 119.9 . . ?
C66 C87 C84 120.2(3) . . ?
C66 C87 H87 119.9 . . ?
C84 C87 H87 119.9 . . ?
C53 C88 C89 120.2(3) . . ?
C53 C88 H88 119.9 . . ?
C89 C88 H88 119.9 . . ?
C88 C89 C40 119.9(3) . . ?
C88 C89 H89 120.1 . . ?
C40 C89 H89 120.1 . . ?
N6 C90 C102 112.7(3) . . ?
N6 C90 H90A 109.1 . . ?
C102 C90 H90A 109.1 . . ?
N6 C90 H90B 109.1 . . ?
C102 C90 H90B 109.1 . . ?
H90A C90 H90B 107.8 . . ?
C92 C91 C83 121.1(3) . . ?
C92 C91 H91 119.4 . . ?
C83 C91 H91 119.4 . . ?
C91 C92 C67 119.9(4) . . ?
C91 C92 H92 120.0 . . ?
C67 C92 H92 120.0 . . ?
C94 C93 C98 120.0 . . ?
C94 C93 H93 120.0 . . ?
C98 C93 H93 120.0 . . ?
C95 C94 C93 120.0 . . ?
C95 C94 H94 120.0 . . ?
C93 C94 H94 120.0 . . ?
C94 C95 C96 120.0 . . ?
C94 C95 H95 120.0 . . ?
C96 C95 H95 120.0 . . ?
C95 C96 C97 120.0 . . ?
C95 C96 P2 126.4(5) . . ?
C97 C96 P2 113.6(5) . . ?
C98 C97 C96 120.0 . . ?
C98 C97 H97 120.0 . . ?
C96 C97 H97 120.0 . . ?
C97 C98 C93 120.0 . . ?
C97 C98 H98 120.0 . . ?
C93 C98 H98 120.0 . . ?
C106 C99 C55 120.1(6) . . ?
C106 C99 H99 120.0 . . ?
C55 C99 H99 120.0 . . ?
C104 C100 N5 113.9(3) . . ?
C104 C100 H10A 108.8 . . ?
N5 C100 H10A 108.8 . . ?
C104 C100 H10B 108.8 . . ?
N5 C100 H10B 108.8 . . ?
H10A C100 H10B 107.7 . . ?
C1B C1A N4 98(3) . . ?
C1B C1A H1AA 112.1 . . ?
N4 C1A H1AA 112.1 . . ?
C1B C1A H1AB 112.1 . . ?
N4 C1A H1AB 112.1 . . ?
H1AA C1A H1AB 109.8 . . ?
C90 C102 H10C 109.5 . . ?
C90 C102 H10D 109.5 . . ?
H10C C102 H10D 109.5 . . ?
C90 C102 H10E 109.5 . . ?
H10C C102 H10E 109.5 . . ?
H10D C102 H10E 109.5 . . ?
C1A C1B H1BA 109.5 . . ?
C1A C1B H1BB 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
C1A C1B H1BC 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
C100 C104 H10F 109.5 . . ?
C100 C104 H10G 109.5 . . ?
H10F C104 H10G 109.5 . . ?
C100 C104 H10H 109.5 . . ?
H10F C104 H10H 109.5 . . ?
H10G C104 H10H 109.5 . . ?
C99 C106 C85 120.7(6) . . ?
C99 C106 H106 119.6 . . ?
C85 C106 H106 119.6 . . ?
O5 Cl1 O6 110.58(17) . . ?
O5 Cl1 O2 110.96(15) . . ?
O6 Cl1 O2 108.21(14) . . ?
O5 Cl1 O3 108.33(14) . . ?
O6 Cl1 O3 109.93(15) . . ?
O2 Cl1 O3 108.80(13) . . ?
C105 O8 H8 109.5 . . ?
O8 C105 H10I 109.5 . . ?
O8 C105 H10J 109.5 . . ?
H10I C105 H10J 109.5 . . ?
O8 C105 H10K 109.5 . . ?
H10I C105 H10K 109.5 . . ?
H10J C105 H10K 109.5 . . ?
C93A C98A C97A 120.0 . . ?
C93A C98A H98A 120.0 . . ?
C97A C98A H98A 120.0 . . ?
C94A C93A C98A 120.0 . . ?
C94A C93A H93A 120.0 . . ?
C98A C93A H93A 120.0 . . ?
C93A C94A C95A 120.0 . . ?
C93A C94A H94A 120.0 . . ?
C95A C94A H94A 120.0 . . ?
C96A C95A C94A 120.0 . . ?
C96A C95A H95A 120.0 . . ?
C94A C95A H95A 120.0 . . ?
C95A C96A C97A 120.0 . . ?
C95A C96A P2 121.7(4) . . ?
C97A C96A P2 118.1(4) . . ?
C96A C97A C98A 120.0 . . ?
C96A C97A H97A 120.0 . . ?
C98A C97A H97A 120.0 . . ?
C48A C16A C85A 120.0 . . ?
C48A C16A P2 115.8(7) . . ?
C85A C16A P2 124.1(7) . . ?
C55A C48A C16A 120.0 . . ?
C55A C48A H48A 120.0 . . ?
C16A C48A H48A 120.0 . . ?
C99A C55A C48A 120.0 . . ?
C99A C55A H55A 120.0 . . ?
C48A C55A H55A 120.0 . . ?
C1C C99A C55A 120.0 . . ?
C1C C99A H99A 120.0 . . ?
C55A C99A H99A 120.0 . . ?
C85A C1C C99A 120.0 . . ?
C85A C1C H1C 120.0 . . ?
C99A C1C H1C 120.0 . . ?
C1C C85A C16A 120.0 . . ?
C1C C85A H85A 120.0 . . ?
C16A C85A H85A 120.0 . . ?
N4 C1D C1E 112.3(4) . . ?
N4 C1D H1DA 109.1 . . ?
C1E C1D H1DA 109.1 . . ?
N4 C1D H1DB 109.1 . . ?
C1E C1D H1DB 109.1 . . ?
H1DA C1D H1DB 107.9 . . ?
C1D C1E H1EA 109.5 . . ?
C1D C1E H1EB 109.5 . . ?
H1EA C1E H1EB 109.5 . . ?
C1D C1E H1EC 109.5 . . ?
H1EA C1E H1EC 109.5 . . ?
H1EB C1E H1EC 109.5 . . ?

_refine_diff_density_max         0.509
_refine_diff_density_min         -0.592
_refine_diff_density_rms         0.071

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_Cu4-PF6
_database_code_depnum_ccdc_archive 'CCDC 2505114'
loop_
_audit_author_name
_audit_author_address
'Si Li'
;ZhengZhou University
China
;
_audit_update_record             
;
2026-03-13 deposited with the CCDC.	2026-03-18 downloaded from the CCDC.
;
_audit_creation_date             2026-03-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        Cu4-PF6
_chemical_formula_moiety         
'C105 H93 Cu4 N6 O3 P4, F6 P, 0.5(C H2 Cl2), C H3 O, 2.5(C H4 O)'
_chemical_formula_sum            'C109 H107 Cl Cu4 F6 N6 O6.50 P5'
_chemical_formula_weight         2163.46
_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'
Cl Cl 0.1484 0.1585 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   25.6195(6)
_cell_length_b                   14.7688(3)
_cell_length_c                   27.4973(6)
_cell_angle_alpha                90
_cell_angle_beta                 96.158(2)
_cell_angle_gamma                90
_cell_volume                     10344.1(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    26102
_cell_measurement_temperature    200.00(10)
_cell_measurement_theta_max      28.4140
_cell_measurement_theta_min      2.2470
_shelx_estimated_absorpt_T_max   0.971
_shelx_estimated_absorpt_T_min   0.900
_exptl_absorpt_coefficient_mu    0.982
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56524
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             4468
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.895
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            83076
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.895
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.794
_diffrn_reflns_theta_min         2.122
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.895
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -93.00 -16.00   0.50   17.09    --  -10.60 -82.00  30.00  154
  2  ω   -100.00   9.00   0.50   17.09    --  -10.60 -77.00-120.00  218
  3  ω    -37.00  41.00   0.50   17.09    --   10.70 -57.00  90.00  156
  4  ω    -64.00   7.00   0.50   17.09    --   10.70 -57.00 -30.00  142
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0211509000
_diffrn_orient_matrix_UB_12      -0.0032162000
_diffrn_orient_matrix_UB_13      -0.0145735000
_diffrn_orient_matrix_UB_21      0.0180176000
_diffrn_orient_matrix_UB_22      -0.0009891000
_diffrn_orient_matrix_UB_23      0.0214744000
_diffrn_orient_matrix_UB_31      -0.0018113000
_diffrn_orient_matrix_UB_32      -0.0478909000
_diffrn_orient_matrix_UB_33      0.0005312000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Mo) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17669
_reflns_number_total             24134
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_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         0.529
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1467
_refine_ls_number_reflns         24134
_refine_ls_number_restraints     399
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0462
_refine_ls_restrained_S_all      1.035
_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)+(0.0501P)²+8.1471P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1045
_refine_ls_wR_factor_ref         0.1134
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C99-C102
 1.5 with sigma of 0.01
 O5-C113
 1.25 with sigma of 0.01
 O13-C122
 1.4 with sigma of 0.01
 O8-C120
 1.45 with sigma of 0.01
 C104-C103 \\sim C107-C108
 with sigma of 0.01
 N7-C110 \\sim N5-C99 \\sim N5-C43 \\sim N7-C43
 with sigma of 0.01
 C101-C100 \\sim C112-C111
 with sigma of 0.01
 N4-C100 \\sim N9-C111
 with sigma of 0.01
 C109-C110 \\sim C102-C99
 with sigma of 0.01
 N9-C113 \\sim C113-N2
 with sigma of 0.01
 N4-C98 \\sim N2-C98 \\sim N9-C113
 with sigma of 0.01
 Cl1-C114 \\sim C114-Cl2
 with sigma of 0.01
 C116-O7 \\sim C117_$1-O11_$1
 with sigma of 0.01
 O9-C121 \\sim C120-O8
 with sigma of 0.01
 O11-C117 \\sim O10-C119
 with sigma of 0.01
 C115-O6 \\sim C118-O12
 with sigma of 0.01
3. Rigid bond restraints
 O6, C115
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O9, C121
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C99 \\sim C102 \\sim C109 \\sim C110: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
C98 \\sim C100 \\sim C101 \\sim C111 \\sim C112: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02
N4 \\sim N9: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C98 \\sim C113: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
O2 \\sim O5: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
O6 \\sim O11 \\sim O7 \\sim O10 \\sim O8 \\sim O9: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02
C115: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
O11 \\sim O10 \\sim O9 \\sim O8 \\sim O13 \\sim O12 \\sim O6: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01
C114 \\sim C115 \\sim C117 \\sim C116 \\sim C119 \\sim C118 \\sim C120 \\sim
C121 \\sim C122: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01
Uanis(C108) \\sim Ueq, Uanis(C107) \\sim Ueq, Uanis(C103) \\sim Ueq,
Uanis(C104) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N6) \\sim Ueq, Uanis(N8) \\sim Ueq, Uanis(C106) \\sim Ueq, Uanis(C105)
\\sim Ueq, Uanis(O4) \\sim Ueq, Uanis(O3) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(N5) \\sim Ueq, Uanis(N7) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C110) \\sim Ueq, Uanis(C99) \\sim Ueq, Uanis(C109) \\sim Ueq, Uanis(C102)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N4) \\sim Ueq, Uanis(N9) \\sim Ueq, Uanis(C111) \\sim Ueq, Uanis(C100)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C114) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C117) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O5) \\sim Ueq, Uanis(O2) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C98) \\sim Ueq, Uanis(C113) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(Cl2) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C116) \\sim Ueq, Uanis(O7) \\sim Ueq, Uanis(C117) \\sim Ueq, Uanis(O11)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O8) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O9) \\sim Ueq, Uanis(O12) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(O11) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O13) \\sim Ueq, Uanis(C122) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O13) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C120) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O12) \\sim Ueq, Uanis(O6) \\sim Ueq, Uanis(C118) \\sim Ueq, Uanis(C115)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C120) \\sim Ueq, Uanis(C122) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C121) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
5. Others
 Sof(H3B)=Sof(O4)=Sof(N6)=Sof(H6)=Sof(C106)=1-FVAR(1)
 Sof(H3A)=Sof(O3)=Sof(N8)=Sof(H8A)=Sof(C105)=FVAR(1)
 Sof(N9)=Sof(H9)=Sof(C111)=Sof(H11C)=Sof(H11D)=Sof(C112)=Sof(H11E)=Sof(H11F)=
 Sof(H11G)=1-FVAR(2)
 Sof(N4)=Sof(H4)=Sof(C100)=Sof(H10A)=Sof(H10B)=Sof(C101)=Sof(H10C)=Sof(H10D)=
 Sof(H10E)=FVAR(2)
 Sof(H2A)=Sof(O2)=Sof(C98)=1-FVAR(3)
 Sof(H2B)=Sof(O5)=Sof(C113)=FVAR(3)
 Fixed Sof: N5(0.5) H5(0.5) C99(0.5) H99A(0.5) H99B(0.5) C102(0.5) H10F(0.5)
 H10G(0.5) H10H(0.5) C103(0.6) H10I(0.6) H10J(0.6) C104(0.6) H10K(0.6)
 H10L(0.6) H10M(0.6) N7(0.5) H7(0.5) C107(0.4) H10N(0.4) H10O(0.4) C108(0.4)
 H10P(0.4) H10Q(0.4) H10R(0.4) C109(0.5) H10S(0.5) H10T(0.5) H10U(0.5)
 C110(0.5) H11A(0.5) H11B(0.5) Cl1(0.5) Cl2(0.5) C114(0.5) H11Q(0.5) H11R(0.5)
 O6(0.6) C115(0.6) H11S(0.6) H11T(0.6) H11U(0.6) O11(0.5) H11(0.5) C117(0.5)
 H11H(0.5) H11I(0.5) H11J(0.5) O7(0.5) H7A(0.5) C116(0.5) H11K(0.5) H11L(0.5)
 H11M(0.5) O10(0.33333) H10(0.33333) C119(0.33333) H11N(0.33333) H11O(0.33333)
 H11P(0.33333) O12(0.4) C118(0.4) H11W(0.4) H11V(0.4) H11X(0.4) O8(0.5)
 H8B(0.5) C120(0.5) H12A(0.5) H12B(0.5) H12C(0.5) O9(0.33333) H9A(0.33333)
 C121(0.33333) H12D(0.33333) H12E(0.33333) H12F(0.33333) O13(0.33333)
 H13(0.33333) C122(0.33333) H12G(0.33333) H12H(0.33333) H12I(0.33333)
6.a Everything fixed:
 H11, H10, H8B, H9A
6.b Riding coordinates:
 N3(H3A), C115(H11S,H11T,H11U), C118(H11W,H11V,H11X)
6.c Secondary CH2 refined with riding coordinates:
 C99(H99A,H99B), C100(H10A,H10B), C103(H10I,H10J), C107(H10N,H10O), C110(H11A,
 H11B), C111(H11C,H11D), C114(H11Q,H11R)
6.d Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2A), N2(H2B), N3(H3B), C8(H8), C15(H15), C19(H19), C20(H20),
 C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C31(H31), C32(H32), C34(H34),
  C35(H35), C37(H37), C38(H38), C39(H39), C41(H41), C42(H42), C44(H44),
 C45(H45), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50), C51(H51), C52(H52),
  C53(H53), C54(H54), C55(H55), C56(H56), C57(H57), C58(H58), C59(H59),
 C60(H60), C61(H61), C62(H62), C63(H63), C64(H64), C65(H65), C66(H66), C67(H67),
  C68(H68), C69(H69), C70(H70), C71(H71), C72(H72), C73(H73), C74(H74),
 C75(H75), C76(H76), C77(H77), C78(H78), C79(H79), C80(H80), C81(H81), C82(H82),
  C83(H83), C84(H84), C85(H85), C86(H86), C87(H87), C88(H88), C89(H89),
 C90(H90), C91(H91), C92(H92), C93(H93), C94(H94), C95(H95), C96(H96), C97(H97),
  N4(H4), N5(H5), N8(H8A), N6(H6), N7(H7), N9(H9)
6.e Idealised Me refined as rotating group:
 C101(H10C,H10D,H10E), C102(H10F,H10G,H10H), C104(H10K,H10L,H10M), C108(H10P,
 H10Q,H10R), C109(H10S,H10T,H10U), C112(H11E,H11F,H11G), C117(H11H,H11I,H11J),
 C116(H11K,H11L,H11M), C119(H11N,H11O,H11P), C120(H12A,H12B,H12C), C121(H12D,
 H12E,H12F), C122(H12G,H12H,H12I)
6.f Idealised tetrahedral OH refined as rotating group:
 O7(H7A), O13(H13)
;
_atom_sites_solution_hydrogens   mixed
_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
Cu1 Cu 0.53647(2) 0.29669(2) 0.23349(2) 0.02286(7) Uani 1 1 d . . . . .
Cu2 Cu 0.47562(2) 0.28296(2) 0.15907(2) 0.02708(8) Uani 1 1 d . . . . .
Cu3 Cu 0.47896(2) 0.34304(2) 0.29490(2) 0.02717(8) Uani 1 1 d . . . . .
Cu4 Cu 0.55758(2) 0.13955(2) 0.25491(2) 0.02589(8) Uani 1 1 d . . . . .
P1 P 0.60535(3) 0.38643(5) 0.22336(2) 0.02703(14) Uani 1 1 d . . . . .
P2 P 0.60517(3) 0.04249(5) 0.30340(2) 0.02972(15) Uani 1 1 d . . . . .
P3 P 0.45837(3) 0.25053(5) 0.07961(2) 0.03177(16) Uani 1 1 d . . . . .
P4 P 0.43003(3) 0.45058(5) 0.32541(3) 0.03342(16) Uani 1 1 d . . . . .
O1 O 0.47320(11) -0.20603(16) 0.15779(11) 0.0728(8) Uani 1 1 d . . . . .
N1 N 0.49667(10) -0.05806(17) 0.17487(10) 0.0452(6) Uani 1 1 d . . . . .
H1 H 0.4875 -0.0101 0.1910 0.054 Uiso 1 1 calc R . . . .
N2 N 0.33612(9) 0.3407(2) 0.14532(9) 0.0502(7) Uani 1 1 d D . . . .
H2A H 0.3562 0.3111 0.1680 0.060 Uiso 0.84(3) 1 calc R . P A 1
H2B H 0.3593 0.3024 0.1595 0.060 Uiso 0.16(3) 1 calc R . P A 2
N3 N 0.45162(11) 0.19216(19) 0.40167(9) 0.0528(7) Uani 1 1 d . . . . .
H3B H 0.4483 0.1973 0.3696 0.063 Uiso 0.37(3) 1 calc R . P B 2
H3A H 0.4465 0.2173 0.3734 0.063 Uiso 0.63(3) 1 d R . P B 1
C1 C 0.52928(10) 0.18789(17) 0.18546(8) 0.0252(5) Uani 1 1 d . . . . .
C2 C 0.53592(9) 0.23935(17) 0.30181(9) 0.0260(5) Uani 1 1 d . . . . .
C3 C 0.58929(10) 0.48287(18) 0.18329(9) 0.0291(6) Uani 1 1 d . . . . .
C4 C 0.54029(12) -0.04845(19) 0.14916(10) 0.0377(7) Uani 1 1 d . . . . .
C5 C 0.56631(11) 0.03562(18) 0.15132(9) 0.0322(6) Uani 1 1 d . . . . .
C6 C 0.52808(10) 0.25815(18) 0.34414(9) 0.0295(6) Uani 1 1 d . . . . .
C7 C 0.63760(10) 0.43743(18) 0.27919(9) 0.0317(6) Uani 1 1 d . . . . .
C8 C 0.55080(13) 0.5365(2) 0.10446(11) 0.0496(8) Uani 1 1 d . . . . .
H8 H 0.5344 0.5240 0.0725 0.060 Uiso 1 1 calc R . . . .
C9 C 0.40102(10) 0.4574(2) 0.15758(10) 0.0361(6) Uani 1 1 d . . . . .
C10 C 0.53527(12) 0.2618(2) 0.39725(10) 0.0380(7) Uani 1 1 d . . . . .
C11 C 0.46551(10) 0.36380(17) 0.22067(9) 0.0271(5) Uani 1 1 d . . . . .
C12 C 0.43612(10) 0.39603(18) 0.18624(9) 0.0282(5) Uani 1 1 d . . . . .
C13 C 0.51573(11) 0.25464(19) 0.04531(9) 0.0339(6) Uani 1 1 d . . . . .
C14 C 0.56932(12) 0.01143(19) 0.35455(10) 0.0363(6) Uani 1 1 d . . . . .
C15 C 0.59948(13) 0.5713(2) 0.19666(11) 0.0443(7) Uani 1 1 d . . . . .
H15 H 0.6165 0.5845 0.2283 0.053 Uiso 1 1 calc R . . . .
C16 C 0.45883(10) 0.5631(2) 0.32115(11) 0.0373(6) Uani 1 1 d . . . . .
C17 C 0.36651(11) 0.4591(2) 0.28831(11) 0.0377(7) Uani 1 1 d . . . . .
C18 C 0.66672(11) 0.09514(19) 0.32978(9) 0.0337(6) Uani 1 1 d . . . . .
C19 C 0.56576(11) 0.2495(2) 0.06912(10) 0.0385(7) Uani 1 1 d . . . . .
H19 H 0.5705 0.2431 0.1037 0.046 Uiso 1 1 calc R . . . .
C20 C 0.34620(12) 0.5389(2) 0.26826(13) 0.0513(8) Uani 1 1 d . . . . .
H20 H 0.3659 0.5933 0.2726 0.062 Uiso 1 1 calc R . . . .
C21 C 0.62742(10) -0.06473(18) 0.27986(10) 0.0330(6) Uani 1 1 d . . . . .
C22 C 0.65820(10) 0.32901(19) 0.19620(10) 0.0334(6) Uani 1 1 d . . . . .
C23 C 0.62186(12) -0.1469(2) 0.30336(11) 0.0415(7) Uani 1 1 d . . . . .
H23 H 0.6046 -0.1491 0.3322 0.050 Uiso 1 1 calc R . . . .
C24 C 0.61073(13) 0.0468(2) 0.12657(11) 0.0446(7) Uani 1 1 d . . . . .
H24 H 0.6284 0.1035 0.1282 0.054 Uiso 1 1 calc R . . . .
C25 C 0.66722(12) -0.2230(2) 0.24353(13) 0.0489(8) Uani 1 1 d . . . . .
H25 H 0.6813 -0.2770 0.2315 0.059 Uiso 1 1 calc R . . . .
C26 C 0.48047(12) 0.5860(2) 0.27857(12) 0.0462(7) Uani 1 1 d . . . . .
H26 H 0.4820 0.5420 0.2536 0.055 Uiso 1 1 calc R . . . .
C27 C 0.56391(12) 0.4662(2) 0.13680(10) 0.0425(7) Uani 1 1 d . . . . .
H27 H 0.5555 0.4057 0.1271 0.051 Uiso 1 1 calc R . . . .
C28 C 0.54758(10) 0.11217(18) 0.17760(9) 0.0281(5) Uani 1 1 d . . . . .
C29 C 0.41232(11) 0.3217(2) 0.04141(10) 0.0390(7) Uani 1 1 d . . . . .
C30 C 0.35094(11) 0.4293(2) 0.13648(11) 0.0445(8) Uani 1 1 d . . . . .
C31 C 0.58147(13) 0.3007(2) 0.42044(11) 0.0524(8) Uani 1 1 d . . . . .
H31 H 0.6068 0.3253 0.4013 0.063 Uiso 1 1 calc R . . . .
C32 C 0.69179(12) 0.4474(2) 0.28850(12) 0.0460(7) Uani 1 1 d . . . . .
H32 H 0.7141 0.4272 0.2652 0.055 Uiso 1 1 calc R . . . .
C33 C 0.41249(13) 0.4479(2) 0.38784(11) 0.0465(8) Uani 1 1 d . . . . .
C34 C 0.65249(11) -0.0632(2) 0.23739(10) 0.0401(7) Uani 1 1 d . . . . .
H34 H 0.6557 -0.0077 0.2206 0.048 Uiso 1 1 calc R . . . .
C35 C 0.55953(14) -0.1182(2) 0.12142(12) 0.0493(8) Uani 1 1 d . . . . .
H35 H 0.5422 -0.1752 0.1190 0.059 Uiso 1 1 calc R . . . .
C36 C 0.43336(11) 0.1354(2) 0.07175(10) 0.0377(6) Uani 1 1 d . . . . .
C37 C 0.67265(12) -0.1416(2) 0.21950(12) 0.0454(7) Uani 1 1 d . . . . .
H37 H 0.6902 -0.1398 0.1908 0.055 Uiso 1 1 calc R . . . .
C38 C 0.56152(14) 0.6237(2) 0.11859(12) 0.0508(8) Uani 1 1 d . . . . .
H38 H 0.5526 0.6721 0.0965 0.061 Uiso 1 1 calc R . . . .
C39 C 0.67434(12) 0.2454(2) 0.21577(13) 0.0457(7) Uani 1 1 d . . . . .
H39 H 0.6582 0.2215 0.2425 0.055 Uiso 1 1 calc R . . . .
C40 C 0.49760(13) 0.2270(2) 0.42601(11) 0.0459(8) Uani 1 1 d . . . . .
C41 C 0.75774(13) 0.1875(3) 0.36487(12) 0.0545(9) Uani 1 1 d . . . . .
H41 H 0.7888 0.2187 0.3772 0.065 Uiso 1 1 calc R . . . .
C42 C 0.41679(13) 0.5471(2) 0.15126(11) 0.0460(8) Uani 1 1 d . . . . .
H42 H 0.4505 0.5666 0.1651 0.055 Uiso 1 1 calc R . . . .
C43 C 0.46607(14) -0.1346(2) 0.17798(14) 0.0542(9) Uani 1 1 d D . . . .
C44 C 0.49971(14) 0.6721(2) 0.27215(15) 0.0610(10) Uani 1 1 d . . . . .
H44 H 0.5139 0.6872 0.2427 0.073 Uiso 1 1 calc R . . . .
C45 C 0.42387(14) 0.4134(2) 0.03955(12) 0.0512(8) Uani 1 1 d . . . . .
H45 H 0.4537 0.4368 0.0590 0.061 Uiso 1 1 calc R . . . .
C46 C 0.36781(13) 0.2888(3) 0.01419(11) 0.0526(8) Uani 1 1 d . . . . .
H46 H 0.3589 0.2265 0.0153 0.063 Uiso 1 1 calc R . . . .
C47 C 0.62950(15) -0.0230(2) 0.09982(12) 0.0552(9) Uani 1 1 d . . . . .
H47 H 0.6599 -0.0148 0.0833 0.066 Uiso 1 1 calc R . . . .
C48 C 0.51551(13) -0.0007(2) 0.34492(12) 0.0496(8) Uani 1 1 d . . . . .
H48 H 0.4991 0.0088 0.3127 0.060 Uiso 1 1 calc R . . . .
C49 C 0.58512(15) 0.6415(2) 0.16454(12) 0.0577(9) Uani 1 1 d . . . . .
H49 H 0.5917 0.7024 0.1745 0.069 Uiso 1 1 calc R . . . .
C50 C 0.60358(15) -0.1043(2) 0.09759(12) 0.0578(9) Uani 1 1 d . . . . .
H50 H 0.6163 -0.1524 0.0791 0.069 Uiso 1 1 calc R . . . .
C51 C 0.66504(13) 0.1845(2) 0.34509(13) 0.0563(9) Uani 1 1 d . . . . .
H51 H 0.6323 0.2151 0.3434 0.068 Uiso 1 1 calc R . . . .
C52 C 0.60601(13) 0.4674(2) 0.31375(11) 0.0480(8) Uani 1 1 d . . . . .
H52 H 0.5690 0.4599 0.3081 0.058 Uiso 1 1 calc R . . . .
C53 C 0.68184(12) 0.3621(2) 0.15698(12) 0.0484(8) Uani 1 1 d . . . . .
H53 H 0.6714 0.4191 0.1431 0.058 Uiso 1 1 calc R . . . .
C54 C 0.60931(12) 0.2536(2) 0.04327(11) 0.0456(7) Uani 1 1 d . . . . .
H54 H 0.6436 0.2497 0.0601 0.055 Uiso 1 1 calc R . . . .
C55 C 0.45862(15) 0.6275(2) 0.35777(14) 0.0585(9) Uani 1 1 d . . . . .
H55 H 0.4450 0.6126 0.3876 0.070 Uiso 1 1 calc R . . . .
C56 C 0.50997(13) 0.2616(2) -0.00553(11) 0.0512(8) Uani 1 1 d . . . . .
H56 H 0.4758 0.2638 -0.0227 0.061 Uiso 1 1 calc R . . . .
C57 C 0.71344(13) 0.1967(2) 0.19679(15) 0.0587(9) Uani 1 1 d . . . . .
H57 H 0.7246 0.1403 0.2109 0.070 Uiso 1 1 calc R . . . .
C58 C 0.64144(13) -0.2256(2) 0.28480(13) 0.0510(8) Uani 1 1 d . . . . .
H58 H 0.6370 -0.2817 0.3007 0.061 Uiso 1 1 calc R . . . .
C59 C 0.59269(15) -0.0011(3) 0.40151(11) 0.0602(10) Uani 1 1 d . . . . .
H59 H 0.6294 0.0074 0.4090 0.072 Uiso 1 1 calc R . . . .
C60 C 0.71523(12) 0.0539(2) 0.33206(13) 0.0537(9) Uani 1 1 d . . . . .
H60 H 0.7177 -0.0072 0.3217 0.064 Uiso 1 1 calc R . . . .
C61 C 0.76021(14) 0.1002(3) 0.34915(16) 0.0679(11) Uani 1 1 d . . . . .
H61 H 0.7933 0.0709 0.3500 0.081 Uiso 1 1 calc R . . . .
C62 C 0.60275(13) 0.2632(2) -0.00683(12) 0.0487(8) Uani 1 1 d . . . . .
H62 H 0.6325 0.2685 -0.0245 0.058 Uiso 1 1 calc R . . . .
C63 C 0.73636(13) 0.2300(3) 0.15735(15) 0.0629(10) Uani 1 1 d . . . . .
H63 H 0.7628 0.1960 0.1439 0.075 Uiso 1 1 calc R . . . .
C64 C 0.50853(17) 0.2293(3) 0.47716(12) 0.0637(10) Uani 1 1 d . . . . .
H64 H 0.4841 0.2045 0.4972 0.076 Uiso 1 1 calc R . . . .
C65 C 0.33767(12) 0.3801(2) 0.28045(14) 0.0546(9) Uani 1 1 d . . . . .
H65 H 0.3518 0.3243 0.2930 0.065 Uiso 1 1 calc R . . . .
C66 C 0.49832(15) 0.7361(3) 0.30845(18) 0.0727(12) Uani 1 1 d . . . . .
H66 H 0.5112 0.7955 0.3040 0.087 Uiso 1 1 calc R . . . .
C67 C 0.44677(15) 0.0764(2) 0.03654(14) 0.0609(10) Uani 1 1 d . . . . .
H67 H 0.4701 0.0955 0.0139 0.073 Uiso 1 1 calc R . . . .
C68 C 0.31864(13) 0.4920(3) 0.10985(14) 0.0680(12) Uani 1 1 d . . . . .
H68 H 0.2848 0.4743 0.0954 0.082 Uiso 1 1 calc R . . . .
C69 C 0.34913(17) 0.4392(3) -0.01753(14) 0.0735(12) Uani 1 1 d . . . . .
H69 H 0.3279 0.4791 -0.0383 0.088 Uiso 1 1 calc R . . . .
C70 C 0.33592(16) 0.3498(4) -0.01525(13) 0.0744(12) Uani 1 1 d . . . . .
H70 H 0.3049 0.3284 -0.0337 0.089 Uiso 1 1 calc R . . . .
C71 C 0.72101(13) 0.3119(3) 0.13767(13) 0.0609(10) Uani 1 1 d . . . . .
H71 H 0.7371 0.3350 0.1107 0.073 Uiso 1 1 calc R . . . .
C72 C 0.55298(14) 0.2651(3) -0.03123(12) 0.0570(9) Uani 1 1 d . . . . .
H72 H 0.5484 0.2690 -0.0659 0.068 Uiso 1 1 calc R . . . .
C73 C 0.26811(14) 0.4625(3) 0.23549(15) 0.0689(11) Uani 1 1 d . . . . .
H73 H 0.2340 0.4641 0.2181 0.083 Uiso 1 1 calc R . . . .
C74 C 0.50896(18) -0.0388(3) 0.42803(15) 0.0688(11) Uani 1 1 d . . . . .
H74 H 0.4885 -0.0558 0.4534 0.083 Uiso 1 1 calc R . . . .
C75 C 0.71321(15) 0.4871(2) 0.33219(14) 0.0603(10) Uani 1 1 d . . . . .
H75 H 0.7502 0.4934 0.3387 0.072 Uiso 1 1 calc R . . . .
C76 C 0.48528(16) -0.0266(3) 0.38156(15) 0.0641(10) Uani 1 1 d . . . . .
H76 H 0.4486 -0.0357 0.3744 0.077 Uiso 1 1 calc R . . . .
C77 C 0.39222(18) 0.4708(3) 0.00953(14) 0.0677(11) Uani 1 1 d . . . . .
H77 H 0.4010 0.5332 0.0080 0.081 Uiso 1 1 calc R . . . .
C78 C 0.71045(14) 0.2296(3) 0.36280(14) 0.0634(10) Uani 1 1 d . . . . .
H78 H 0.7085 0.2905 0.3736 0.076 Uiso 1 1 calc R . . . .
C79 C 0.29681(14) 0.5396(3) 0.24169(15) 0.0673(11) Uani 1 1 d . . . . .
H79 H 0.2831 0.5946 0.2278 0.081 Uiso 1 1 calc R . . . .
C80 C 0.39826(16) 0.1062(2) 0.10332(13) 0.0622(10) Uani 1 1 d . . . . .
H80 H 0.3884 0.1462 0.1278 0.075 Uiso 1 1 calc R . . . .
C81 C 0.68152(18) 0.5169(2) 0.36556(13) 0.0651(11) Uani 1 1 d . . . . .
H81 H 0.6965 0.5437 0.3952 0.078 Uiso 1 1 calc R . . . .
C82 C 0.39227(18) -0.0380(3) 0.06531(15) 0.0704(11) Uani 1 1 d . . . . .
H82 H 0.3786 -0.0978 0.0634 0.084 Uiso 1 1 calc R . . . .
C83 C 0.59044(17) 0.3035(3) 0.47116(13) 0.0731(12) Uani 1 1 d . . . . .
H83 H 0.6215 0.3306 0.4867 0.088 Uiso 1 1 calc R . . . .
C84 C 0.62782(17) 0.5082(3) 0.35648(12) 0.0636(10) Uani 1 1 d . . . . .
H84 H 0.6058 0.5302 0.3795 0.076 Uiso 1 1 calc R . . . .
C85 C 0.45117(17) 0.4347(3) 0.42575(13) 0.0659(11) Uani 1 1 d . . . . .
H85 H 0.4862 0.4239 0.4189 0.079 Uiso 1 1 calc R . . . .
C86 C 0.28825(14) 0.3823(3) 0.25434(16) 0.0702(11) Uani 1 1 d . . . . .
H86 H 0.2683 0.3282 0.2495 0.084 Uiso 1 1 calc R . . . .
C87 C 0.47813(17) 0.7134(3) 0.35113(17) 0.0784(13) Uani 1 1 d . . . . .
H87 H 0.4776 0.7572 0.3764 0.094 Uiso 1 1 calc R . . . .
C88 C 0.37734(19) 0.0204(3) 0.09991(15) 0.0773(13) Uani 1 1 d . . . . .
H88 H 0.3527 0.0018 0.1214 0.093 Uiso 1 1 calc R . . . .
C89 C 0.33566(17) 0.5790(3) 0.10453(16) 0.0775(14) Uani 1 1 d . . . . .
H89 H 0.3133 0.6207 0.0861 0.093 Uiso 1 1 calc R . . . .
C90 C 0.36115(16) 0.4626(3) 0.39861(15) 0.0738(12) Uani 1 1 d . . . . .
H90 H 0.3336 0.4711 0.3730 0.089 Uiso 1 1 calc R . . . .
C91 C 0.42635(18) -0.0112(3) 0.03371(17) 0.0774(13) Uani 1 1 d . . . . .
H91 H 0.4363 -0.0520 0.0097 0.093 Uiso 1 1 calc R . . . .
C92 C 0.38338(16) 0.6074(3) 0.12480(14) 0.0655(11) Uani 1 1 d . . . . .
H92 H 0.3939 0.6684 0.1209 0.079 Uiso 1 1 calc R . . . .
C93 C 0.5615(2) -0.0268(3) 0.43831(13) 0.0777(13) Uani 1 1 d . . . . .
H93 H 0.5774 -0.0359 0.4708 0.093 Uiso 1 1 calc R . . . .
C94 C 0.55434(19) 0.2670(3) 0.49837(13) 0.0796(13) Uani 1 1 d . . . . .
H94 H 0.5611 0.2678 0.5330 0.095 Uiso 1 1 calc R . . . .
C95 C 0.4395(2) 0.4369(3) 0.47473(15) 0.0882(15) Uani 1 1 d . . . . .
H95 H 0.4664 0.4277 0.5008 0.106 Uiso 1 1 calc R . . . .
C96 C 0.3890(3) 0.4525(3) 0.48427(17) 0.0987(17) Uani 1 1 d . . . . .
H96 H 0.3809 0.4547 0.5172 0.118 Uiso 1 1 calc R . . . .
C97 C 0.3506(2) 0.4648(4) 0.44721(19) 0.1066(18) Uani 1 1 d . . . . .
H97 H 0.3157 0.4751 0.4545 0.128 Uiso 1 1 calc R . . . .
O2 O 0.2680(3) 0.3186(9) 0.0850(3) 0.088(3) Uani 0.84(3) 1 d . U P A 1
O3 O 0.3981(4) 0.1973(12) 0.4649(3) 0.085(3) Uani 0.63(3) 1 d . U P B 1
N4 N 0.2839(8) 0.2094(9) 0.1411(7) 0.061(4) Uani 0.49(3) 1 d D U P A 1
H4 H 0.3064 0.1867 0.1643 0.073 Uiso 0.49(3) 1 calc R . P A 1
N5 N 0.4218(4) -0.1245(11) 0.2023(5) 0.061(4) Uani 0.5 1 d D U P C 1
H5 H 0.4131 -0.0682 0.2081 0.074 Uiso 0.5 1 calc R . P C 1
N8 N 0.3629(5) 0.1606(12) 0.3879(4) 0.075(3) Uani 0.63(3) 1 d . U P B 1
H8A H 0.3695 0.1493 0.3577 0.090 Uiso 0.63(3) 1 calc R . P B 1
C98 C 0.2934(2) 0.2935(6) 0.1226(2) 0.0555(18) Uani 0.84(3) 1 d D U P A 1
C99 C 0.3877(4) -0.1928(11) 0.2195(4) 0.077(3) Uani 0.5 1 d D U P C 1
H99A H 0.3806 -0.1808 0.2536 0.093 Uiso 0.5 1 calc R . P C 1
H99B H 0.4030 -0.2541 0.2176 0.093 Uiso 0.5 1 calc R . P C 1
C100 C 0.2375(6) 0.1565(16) 0.1234(10) 0.089(4) Uani 0.49(3) 1 d D U P A 1
H10A H 0.2401 0.0974 0.1405 0.107 Uiso 0.49(3) 1 calc R . P A 1
H10B H 0.2393 0.1441 0.0882 0.107 Uiso 0.49(3) 1 calc R . P A 1
C101 C 0.1835(6) 0.1950(13) 0.1287(10) 0.094(4) Uani 0.49(3) 1 d D U P A 1
H10C H 0.1805 0.2080 0.1632 0.140 Uiso 0.49(3) 1 calc GR . P A 1
H10D H 0.1566 0.1509 0.1166 0.140 Uiso 0.49(3) 1 calc GR . P A 1
H10E H 0.1785 0.2510 0.1097 0.140 Uiso 0.49(3) 1 calc GR . P A 1
C102 C 0.3399(3) -0.1831(5) 0.1854(3) 0.064(2) Uani 0.5 1 d D U P C 1
H10F H 0.3234 -0.1246 0.1908 0.096 Uiso 0.5 1 calc GR . P C 1
H10G H 0.3155 -0.2321 0.1909 0.096 Uiso 0.5 1 calc GR . P C 1
H10H H 0.3491 -0.1860 0.1517 0.096 Uiso 0.5 1 calc GR . P C 1
C103 C 0.3086(3) 0.1537(6) 0.4004(3) 0.089(2) Uani 0.6 1 d D U P B 1
H10I H 0.3087 0.1399 0.4357 0.106 Uiso 0.6 1 calc R . P B 1
H10J H 0.2900 0.1043 0.3814 0.106 Uiso 0.6 1 calc R . P B 1
C104 C 0.2816(4) 0.2409(7) 0.3890(4) 0.127(4) Uani 0.6 1 d D U P B 1
H10K H 0.2586 0.2547 0.4142 0.190 Uiso 0.6 1 calc GR . P B 1
H10L H 0.2607 0.2366 0.3571 0.190 Uiso 0.6 1 calc GR . P B 1
H10M H 0.3078 0.2892 0.3880 0.190 Uiso 0.6 1 calc GR . P B 1
C105 C 0.4025(6) 0.1839(11) 0.4216(5) 0.061(3) Uani 0.63(3) 1 d . U P B 1
O4 O 0.4086(8) 0.145(3) 0.4638(6) 0.109(7) Uani 0.37(3) 1 d . U P B 2
O5 O 0.2546(14) 0.352(2) 0.1006(18) 0.077(7) Uani 0.16(3) 1 d D U P A 2
N6 N 0.3740(8) 0.1206(17) 0.3893(7) 0.077(5) Uani 0.37(3) 1 d . U P B 2
H6 H 0.3782 0.1283 0.3582 0.093 Uiso 0.37(3) 1 calc R . P B 2
N7 N 0.4324(5) -0.1219(11) 0.2137(5) 0.059(3) Uani 0.5 1 d D U P C 2
H7 H 0.4346 -0.0800 0.2365 0.071 Uiso 0.5 1 calc R . P C 2
N9 N 0.2784(7) 0.2272(10) 0.1504(6) 0.058(3) Uani 0.51(3) 1 d D U P A 2
H9 H 0.3021 0.2057 0.1729 0.069 Uiso 0.51(3) 1 calc R . P A 2
C106 C 0.4114(10) 0.151(2) 0.4210(10) 0.072(6) Uani 0.37(3) 1 d . U P B 2
C107 C 0.3268(6) 0.0755(11) 0.3996(6) 0.119(5) Uani 0.4 1 d D U P B 2
H10N H 0.2967 0.0952 0.3765 0.143 Uiso 0.4 1 calc R . P B 2
H10O H 0.3190 0.0891 0.4334 0.143 Uiso 0.4 1 calc R . P B 2
C108 C 0.3371(7) -0.0234(13) 0.3939(7) 0.147(6) Uani 0.4 1 d D U P B 2
H10P H 0.3368 -0.0379 0.3591 0.220 Uiso 0.4 1 calc GR . P B 2
H10Q H 0.3097 -0.0584 0.4077 0.220 Uiso 0.4 1 calc GR . P B 2
H10R H 0.3714 -0.0387 0.4112 0.220 Uiso 0.4 1 calc GR . P B 2
C109 C 0.3546(5) -0.1876(9) 0.2390(5) 0.132(4) Uani 0.5 1 d D U P C 2
H10S H 0.3400 -0.1262 0.2390 0.198 Uiso 0.5 1 calc GR . P C 2
H10T H 0.3708 -0.2028 0.2719 0.198 Uiso 0.5 1 calc GR . P C 2
H10U H 0.3264 -0.2308 0.2292 0.198 Uiso 0.5 1 calc GR . P C 2
C110 C 0.3932(5) -0.1920(13) 0.2053(6) 0.096(4) Uani 0.5 1 d D U P C 2
H11A H 0.3756 -0.1864 0.1716 0.115 Uiso 0.5 1 calc R . P C 2
H11B H 0.4106 -0.2519 0.2082 0.115 Uiso 0.5 1 calc R . P C 2
C111 C 0.2329(6) 0.1711(15) 0.1337(9) 0.085(4) Uani 0.51(3) 1 d D U P A 2
H11C H 0.2368 0.1092 0.1475 0.102 Uiso 0.51(3) 1 calc R . P A 2
H11D H 0.2280 0.1672 0.0976 0.102 Uiso 0.51(3) 1 calc R . P A 2
C112 C 0.1873(6) 0.2199(15) 0.1529(9) 0.109(5) Uani 0.51(3) 1 d D U P A 2
H11E H 0.1799 0.2759 0.1343 0.163 Uiso 0.51(3) 1 calc GR . P A 2
H11F H 0.1964 0.2347 0.1875 0.163 Uiso 0.51(3) 1 calc GR . P A 2
H11G H 0.1562 0.1809 0.1493 0.163 Uiso 0.51(3) 1 calc GR . P A 2
C113 C 0.2853(7) 0.3127(17) 0.1319(15) 0.058(6) Uani 0.16(3) 1 d D U P A 2
P5 P 0.37706(3) 0.11004(6) 0.25250(3) 0.0456(2) Uani 1 1 d . . . . .
F1 F 0.41108(7) 0.16828(14) 0.29378(7) 0.0607(5) Uani 1 1 d . . . . .
F2 F 0.43011(8) 0.07434(15) 0.23403(9) 0.0724(6) Uani 1 1 d . . . . .
F3 F 0.37805(9) 0.19403(14) 0.21669(8) 0.0700(6) Uani 1 1 d . . . . .
F4 F 0.34296(9) 0.05392(15) 0.21108(8) 0.0728(6) Uani 1 1 d . . . . .
F5 F 0.32477(8) 0.14676(16) 0.27184(10) 0.0838(7) Uani 1 1 d . . . . .
F6 F 0.37682(10) 0.02635(16) 0.28838(9) 0.0823(7) Uani 1 1 d . . . . .
Cl1 Cl 0.35706(16) -0.0691(3) 0.44346(17) 0.1498(13) Uani 0.5 1 d D . P D 1
Cl2 Cl 0.28865(12) -0.0075(3) 0.51357(13) 0.1453(14) Uani 0.5 1 d D U P D 1
C114 C 0.3204(5) -0.0956(9) 0.4891(4) 0.114(4) Uani 0.5 1 d D U P D 1
H11Q H 0.3436 -0.1247 0.5157 0.137 Uiso 0.5 1 calc R . P D 1
H11R H 0.2938 -0.1409 0.4766 0.137 Uiso 0.5 1 calc R . P D 1
O6 O 0.3543(3) 0.2658(5) 0.5785(2) 0.0844(17) Uani 0.6 1 d D U P E 1
C115 C 0.3353(5) 0.2475(9) 0.5312(3) 0.122(3) Uani 0.6 1 d D U P E 1
H11S H 0.3329 0.3033 0.5132 0.182 Uiso 0.6 1 d R . P E 1
H11T H 0.3570 0.2057 0.5158 0.182 Uiso 0.6 1 d R . P E 1
H11U H 0.3008 0.2222 0.5317 0.182 Uiso 0.6 1 d R . P E 1
O11 O 0.2402(3) 0.6238(6) 0.5308(4) 0.110(3) Uani 0.5 1 d D U P F 1
H11 H 0.2468 0.5721 0.5228 0.166 Uiso 0.5 1 d . . P G 1
C117 C 0.2662(5) 0.6853(9) 0.5025(4) 0.119(3) Uani 0.5 1 d D U P F 1
H11H H 0.2604 0.6677 0.4679 0.178 Uiso 0.5 1 calc GR . P F 1
H11I H 0.3039 0.6846 0.5133 0.178 Uiso 0.5 1 calc GR . P F 1
H11J H 0.2523 0.7464 0.5064 0.178 Uiso 0.5 1 calc GR . P F 1
O7 O 0.2886(4) -0.2196(6) 0.4954(3) 0.128(3) Uani 0.5 1 d D U P H 2
H7A H 0.2751 -0.2100 0.4667 0.192 Uiso 0.5 1 calc GR . P H 2
C116 C 0.3127(5) -0.1394(8) 0.5149(4) 0.111(3) Uani 0.5 1 d D U P H 2
H11K H 0.3448 -0.1279 0.4994 0.167 Uiso 0.5 1 calc GR . P H 2
H11L H 0.3216 -0.1463 0.5502 0.167 Uiso 0.5 1 calc GR . P H 2
H11M H 0.2885 -0.0884 0.5085 0.167 Uiso 0.5 1 calc GR . P H 2
O10 O 0.2765(6) 0.6084(10) 0.5270(6) 0.135(4) Uani 0.3333 1 d D U P I 2
H10 H 0.2791 0.6590 0.5389 0.203 Uiso 0.3333 1 d . . P J 2
C119 C 0.2276(6) 0.5794(14) 0.5053(6) 0.103(4) Uani 0.3333 1 d D U P I 2
H11N H 0.1999 0.6068 0.5224 0.154 Uiso 0.3333 1 calc GR . P I 2
H11O H 0.2255 0.5133 0.5075 0.154 Uiso 0.3333 1 calc GR . P I 2
H11P H 0.2232 0.5978 0.4709 0.154 Uiso 0.3333 1 calc GR . P I 2
O12 O 0.3919(4) 0.2725(6) 0.5794(3) 0.091(3) Uani 0.4 1 d D U P K 2
C118 C 0.3497(8) 0.2337(16) 0.5542(8) 0.138(6) Uani 0.4 1 d D U P K 2
H11W H 0.3598 0.2417 0.5219 0.206 Uiso 0.4 1 d R . P K 2
H11V H 0.3493 0.1703 0.5619 0.206 Uiso 0.4 1 d R . P K 2
H11X H 0.3153 0.2586 0.5558 0.206 Uiso 0.4 1 d R . P K 2
O8 O 0.2643(4) 0.2936(7) 0.5248(3) 0.129(3) Uani 0.5 1 d D U P L 3
H8B H 0.2757 0.2926 0.5500 0.193 Uiso 0.5 1 d . . P M 3
C120 C 0.2257(5) 0.3576(10) 0.5096(6) 0.137(4) Uani 0.5 1 d D U P L 3
H12A H 0.2366 0.4172 0.5225 0.206 Uiso 0.5 1 calc GR . P L 3
H12B H 0.1925 0.3403 0.5218 0.206 Uiso 0.5 1 calc GR . P L 3
H12C H 0.2209 0.3599 0.4738 0.206 Uiso 0.5 1 calc GR . P L 3
O9 O 0.2653(6) 0.3695(12) 0.5287(5) 0.147(4) Uani 0.3333 1 d D U P N 4
H9A H 0.2940 0.3878 0.5246 0.221 Uiso 0.3333 1 d . . P O 4
C121 C 0.2258(6) 0.4323(12) 0.5128(7) 0.100(4) Uani 0.3333 1 d D U P N 4
H12D H 0.2402 0.4938 0.5158 0.151 Uiso 0.3333 1 calc GR . P N 4
H12E H 0.1966 0.4266 0.5328 0.151 Uiso 0.3333 1 calc GR . P N 4
H12F H 0.2132 0.4203 0.4785 0.151 Uiso 0.3333 1 calc GR . P N 4
O13 O 0.2689(5) 0.1178(10) 0.5226(5) 0.135(4) Uani 0.3333 1 d D U P P 5
H13 H 0.2438 0.0832 0.5133 0.203 Uiso 0.3333 1 calc GR . P P 5
C122 C 0.2545(9) 0.2076(13) 0.5114(7) 0.139(7) Uani 0.3333 1 d D U P P 5
H12G H 0.2854 0.2468 0.5175 0.209 Uiso 0.3333 1 calc GR . P P 5
H12H H 0.2277 0.2269 0.5320 0.209 Uiso 0.3333 1 calc GR . P P 5
H12I H 0.2405 0.2119 0.4769 0.209 Uiso 0.3333 1 calc GR . P P 5


_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 2.4444(4) . ?
Cu1 Cu3 2.4545(4) . ?
Cu1 Cu4 2.4406(4) . ?
Cu1 P1 2.2481(7) . ?
Cu1 C1 2.076(2) . ?
Cu1 C2 2.062(2) . ?
Cu1 C11 2.067(2) . ?
Cu2 P3 2.2343(7) . ?
Cu2 C1 2.043(2) . ?
Cu2 C11 2.111(2) . ?
Cu2 C12 2.129(2) . ?
Cu3 P4 2.2412(7) . ?
Cu3 C2 2.110(2) . ?
Cu3 C6 2.150(3) . ?
Cu3 C11 2.056(3) . ?
Cu4 P2 2.2295(7) . ?
Cu4 C1 2.094(2) . ?
Cu4 C2 2.073(2) . ?
Cu4 C28 2.152(2) . ?
P1 C3 1.821(3) . ?
P1 C7 1.826(3) . ?
P1 C22 1.824(3) . ?
P2 C14 1.819(3) . ?
P2 C18 1.836(3) . ?
P2 C21 1.825(3) . ?
P3 C13 1.830(3) . ?
P3 C29 1.826(3) . ?
P3 C36 1.821(3) . ?
P4 C16 1.827(3) . ?
P4 C17 1.830(3) . ?
P4 C33 1.821(3) . ?
O1 C43 1.215(4) . ?
N1 H1 0.8800 . ?
N1 C4 1.392(4) . ?
N1 C43 1.384(4) . ?
N2 H2A 0.8800 . ?
N2 H2B 0.8800 . ?
N2 C30 1.391(4) . ?
N2 C98 1.388(5) . ?
N2 C113 1.379(9) . ?
N3 H3B 0.8800 . ?
N3 H3A 0.8597 . ?
N3 C40 1.390(4) . ?
N3 C105 1.432(14) . ?
N3 C106 1.35(3) . ?
C1 C28 1.241(3) . ?
C2 C6 1.234(3) . ?
C3 C15 1.374(4) . ?
C3 C27 1.393(4) . ?
C4 C5 1.408(4) . ?
C4 C35 1.403(4) . ?
C5 C24 1.397(4) . ?
C5 C28 1.451(4) . ?
C6 C10 1.453(4) . ?
C7 C32 1.392(4) . ?
C7 C52 1.385(4) . ?
C8 H8 0.9500 . ?
C8 C27 1.384(4) . ?
C8 C38 1.365(5) . ?
C9 C12 1.449(4) . ?
C9 C30 1.412(4) . ?
C9 C42 1.402(4) . ?
C10 C31 1.406(4) . ?
C10 C40 1.408(4) . ?
C11 C12 1.240(4) . ?
C13 C19 1.377(4) . ?
C13 C56 1.394(4) . ?
C14 C48 1.387(4) . ?
C14 C59 1.376(4) . ?
C15 H15 0.9500 . ?
C15 C49 1.385(4) . ?
C16 C26 1.390(4) . ?
C16 C55 1.385(4) . ?
C17 C20 1.379(4) . ?
C17 C65 1.384(4) . ?
C18 C51 1.387(4) . ?
C18 C60 1.380(4) . ?
C19 H19 0.9500 . ?
C19 C54 1.387(4) . ?
C20 H20 0.9500 . ?
C20 C79 1.392(5) . ?
C21 C23 1.389(4) . ?
C21 C34 1.392(4) . ?
C22 C39 1.392(4) . ?
C22 C53 1.382(4) . ?
C23 H23 0.9500 . ?
C23 C58 1.385(4) . ?
C24 H24 0.9500 . ?
C24 C47 1.383(4) . ?
C25 H25 0.9500 . ?
C25 C37 1.386(5) . ?
C25 C58 1.373(5) . ?
C26 H26 0.9500 . ?
C26 C44 1.381(5) . ?
C27 H27 0.9500 . ?
C29 C45 1.388(5) . ?
C29 C46 1.383(4) . ?
C30 C68 1.396(4) . ?
C31 H31 0.9500 . ?
C31 C83 1.390(5) . ?
C32 H32 0.9500 . ?
C32 C75 1.396(4) . ?
C33 C85 1.373(5) . ?
C33 C90 1.396(5) . ?
C34 H34 0.9500 . ?
C34 C37 1.380(4) . ?
C35 H35 0.9500 . ?
C35 C50 1.380(5) . ?
C36 C67 1.373(4) . ?
C36 C80 1.384(4) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C38 C49 1.366(4) . ?
C39 H39 0.9500 . ?
C39 C57 1.380(4) . ?
C40 C64 1.405(4) . ?
C41 H41 0.9500 . ?
C41 C61 1.365(5) . ?
C41 C78 1.357(5) . ?
C42 H42 0.9500 . ?
C42 C92 1.386(5) . ?
C43 N5 1.386(7) . ?
C43 N7 1.386(7) . ?
C44 H44 0.9500 . ?
C44 C66 1.378(5) . ?
C45 H45 0.9500 . ?
C45 C77 1.384(5) . ?
C46 H46 0.9500 . ?
C46 C70 1.411(5) . ?
C47 H47 0.9500 . ?
C47 C50 1.370(5) . ?
C48 H48 0.9500 . ?
C48 C76 1.388(5) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C51 C78 1.383(5) . ?
C52 H52 0.9500 . ?
C52 C84 1.384(4) . ?
C53 H53 0.9500 . ?
C53 C71 1.397(5) . ?
C54 H54 0.9500 . ?
C54 C62 1.377(4) . ?
C55 H55 0.9500 . ?
C55 C87 1.383(5) . ?
C56 H56 0.9500 . ?
C56 C72 1.372(5) . ?
C57 H57 0.9500 . ?
C57 C63 1.378(5) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
C59 C93 1.408(5) . ?
C60 H60 0.9500 . ?
C60 C61 1.378(5) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C62 C72 1.376(5) . ?
C63 H63 0.9500 . ?
C63 C71 1.366(5) . ?
C64 H64 0.9500 . ?
C64 C94 1.372(6) . ?
C65 H65 0.9500 . ?
C65 C86 1.387(5) . ?
C66 H66 0.9500 . ?
C66 C87 1.374(6) . ?
C67 H67 0.9500 . ?
C67 C91 1.395(5) . ?
C68 H68 0.9500 . ?
C68 C89 1.370(6) . ?
C69 H69 0.9500 . ?
C69 C70 1.366(6) . ?
C69 C77 1.347(6) . ?
C70 H70 0.9500 . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 H73 0.9500 . ?
C73 C79 1.356(6) . ?
C73 C86 1.371(6) . ?
C74 H74 0.9500 . ?
C74 C76 1.366(6) . ?
C74 C93 1.356(6) . ?
C75 H75 0.9500 . ?
C75 C81 1.362(5) . ?
C76 H76 0.9500 . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
C79 H79 0.9500 . ?
C80 H80 0.9500 . ?
C80 C88 1.376(5) . ?
C81 H81 0.9500 . ?
C81 C84 1.378(6) . ?
C82 H82 0.9500 . ?
C82 C88 1.368(5) . ?
C82 C91 1.355(5) . ?
C83 H83 0.9500 . ?
C83 C94 1.361(6) . ?
C84 H84 0.9500 . ?
C85 H85 0.9500 . ?
C85 C95 1.411(5) . ?
C86 H86 0.9500 . ?
C87 H87 0.9500 . ?
C88 H88 0.9500 . ?
C89 H89 0.9500 . ?
C89 C92 1.355(6) . ?
C90 H90 0.9500 . ?
C90 C97 1.392(6) . ?
C91 H91 0.9500 . ?
C92 H92 0.9500 . ?
C93 H93 0.9500 . ?
C94 H94 0.9500 . ?
C95 H95 0.9500 . ?
C95 C96 1.367(7) . ?
C96 H96 0.9500 . ?
C96 C97 1.350(7) . ?
C97 H97 0.9500 . ?
O2 C98 1.219(5) . ?
O3 C105 1.222(14) . ?
N4 H4 0.8800 . ?
N4 C98 1.373(8) . ?
N4 C100 1.462(8) . ?
N5 H5 0.8800 . ?
N5 C99 1.447(8) . ?
N8 H8A 0.8800 . ?
N8 C103 1.471(12) . ?
N8 C105 1.345(16) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C99 C102 1.466(8) . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
C100 C101 1.518(10) . ?
C101 H10C 0.9800 . ?
C101 H10D 0.9800 . ?
C101 H10E 0.9800 . ?
C102 H10F 0.9800 . ?
C102 H10G 0.9800 . ?
C102 H10H 0.9800 . ?
C103 H10I 0.9900 . ?
C103 H10J 0.9900 . ?
C103 C104 1.479(11) . ?
C104 H10K 0.9800 . ?
C104 H10L 0.9800 . ?
C104 H10M 0.9800 . ?
O4 C106 1.19(3) . ?
O5 C113 1.245(10) . ?
N6 H6 0.8800 . ?
N6 C106 1.31(3) . ?
N6 C107 1.43(2) . ?
N7 H7 0.8800 . ?
N7 C110 1.445(8) . ?
N9 H9 0.8800 . ?
N9 C111 1.463(7) . ?
N9 C113 1.379(9) . ?
C107 H10N 0.9900 . ?
C107 H10O 0.9900 . ?
C107 C108 1.496(13) . ?
C108 H10P 0.9800 . ?
C108 H10Q 0.9800 . ?
C108 H10R 0.9800 . ?
C109 H10S 0.9800 . ?
C109 H10T 0.9800 . ?
C109 H10U 0.9800 . ?
C109 C110 1.426(10) . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C111 H11C 0.9900 . ?
C111 H11D 0.9900 . ?
C111 C112 1.513(10) . ?
C112 H11E 0.9800 . ?
C112 H11F 0.9800 . ?
C112 H11G 0.9800 . ?
P5 F1 1.605(2) . ?
P5 F2 1.591(2) . ?
P5 F3 1.586(2) . ?
P5 F4 1.592(2) . ?
P5 F5 1.589(2) . ?
P5 F6 1.582(2) . ?
Cl1 C114 1.692(9) . ?
Cl2 C114 1.709(9) . ?
C114 H11Q 0.9900 . ?
C114 H11R 0.9900 . ?
O6 C115 1.366(10) . ?
C115 H11S 0.9596 . ?
C115 H11T 0.9599 . ?
C115 H11U 0.9601 . ?
O11 H11 0.8161 . ?
O11 C117 1.410(9) . ?
C117 H11H 0.9800 . ?
C117 H11I 0.9800 . ?
C117 H11J 0.9800 . ?
O7 H7A 0.8400 . ?
O7 C116 1.414(10) . ?
C116 H11K 0.9800 . ?
C116 H11L 0.9800 . ?
C116 H11M 0.9800 . ?
O10 H10 0.8158 . ?
O10 C119 1.394(12) . ?
C119 H11N 0.9800 . ?
C119 H11O 0.9800 . ?
C119 H11P 0.9800 . ?
O12 C118 1.349(12) . ?
C118 H11W 0.9597 . ?
C118 H11V 0.9595 . ?
C118 H11X 0.9606 . ?
O8 H8B 0.7219 . ?
O8 C120 1.399(8) . ?
C120 H12A 0.9800 . ?
C120 H12B 0.9800 . ?
C120 H12C 0.9800 . ?
O9 H9A 0.8043 . ?
O9 C121 1.408(12) . ?
C121 H12D 0.9800 . ?
C121 H12E 0.9800 . ?
C121 H12F 0.9800 . ?
O13 H13 0.8400 . ?
O13 C122 1.402(10) . ?
C122 H12G 0.9800 . ?
C122 H12H 0.9800 . ?
C122 H12I 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu2 Cu1 Cu3 102.885(15) . . ?
Cu4 Cu1 Cu2 103.181(14) . . ?
Cu4 Cu1 Cu3 103.472(14) . . ?
P1 Cu1 Cu2 112.57(2) . . ?
P1 Cu1 Cu3 117.26(2) . . ?
P1 Cu1 Cu4 115.72(2) . . ?
C1 Cu1 Cu2 52.98(7) . . ?
C1 Cu1 Cu3 129.40(7) . . ?
C1 Cu1 Cu4 54.53(7) . . ?
C1 Cu1 P1 113.26(7) . . ?
C2 Cu1 Cu2 131.49(7) . . ?
C2 Cu1 Cu3 54.86(7) . . ?
C2 Cu1 Cu4 54.03(7) . . ?
C2 Cu1 P1 115.93(7) . . ?
C2 Cu1 C1 104.66(10) . . ?
C2 Cu1 C11 105.09(10) . . ?
C11 Cu1 Cu2 55.02(7) . . ?
C11 Cu1 Cu3 53.26(7) . . ?
C11 Cu1 Cu4 131.68(7) . . ?
C11 Cu1 P1 112.57(7) . . ?
C11 Cu1 C1 104.25(10) . . ?
P3 Cu2 Cu1 151.40(2) . . ?
C1 Cu2 Cu1 54.21(7) . . ?
C1 Cu2 P3 104.77(7) . . ?
C1 Cu2 C11 103.86(10) . . ?
C1 Cu2 C12 137.86(10) . . ?
C11 Cu2 Cu1 53.37(7) . . ?
C11 Cu2 P3 151.35(7) . . ?
C11 Cu2 C12 34.00(10) . . ?
C12 Cu2 Cu1 85.74(7) . . ?
C12 Cu2 P3 117.36(7) . . ?
P4 Cu3 Cu1 148.90(2) . . ?
C2 Cu3 Cu1 53.06(7) . . ?
C2 Cu3 P4 152.86(7) . . ?
C2 Cu3 C6 33.65(9) . . ?
C6 Cu3 Cu1 85.21(7) . . ?
C6 Cu3 P4 119.38(7) . . ?
C11 Cu3 Cu1 53.68(7) . . ?
C11 Cu3 P4 103.01(7) . . ?
C11 Cu3 C2 103.78(10) . . ?
C11 Cu3 C6 137.43(10) . . ?
P2 Cu4 Cu1 148.05(2) . . ?
C1 Cu4 Cu1 53.82(7) . . ?
C1 Cu4 P2 151.42(7) . . ?
C1 Cu4 C28 33.94(9) . . ?
C2 Cu4 Cu1 53.62(7) . . ?
C2 Cu4 P2 104.53(7) . . ?
C2 Cu4 C1 103.61(10) . . ?
C2 Cu4 C28 137.45(10) . . ?
C28 Cu4 Cu1 86.59(7) . . ?
C28 Cu4 P2 117.99(7) . . ?
C3 P1 Cu1 114.00(9) . . ?
C3 P1 C7 103.81(12) . . ?
C3 P1 C22 104.21(12) . . ?
C7 P1 Cu1 115.42(9) . . ?
C22 P1 Cu1 113.80(9) . . ?
C22 P1 C7 104.32(12) . . ?
C14 P2 Cu4 109.60(9) . . ?
C14 P2 C18 106.55(13) . . ?
C14 P2 C21 104.97(13) . . ?
C18 P2 Cu4 110.81(9) . . ?
C21 P2 Cu4 121.15(9) . . ?
C21 P2 C18 102.69(12) . . ?
C13 P3 Cu2 114.28(9) . . ?
C29 P3 Cu2 119.15(10) . . ?
C29 P3 C13 100.93(13) . . ?
C36 P3 Cu2 110.25(9) . . ?
C36 P3 C13 105.16(13) . . ?
C36 P3 C29 105.75(14) . . ?
C16 P4 Cu3 112.01(9) . . ?
C16 P4 C17 104.08(13) . . ?
C17 P4 Cu3 109.84(9) . . ?
C33 P4 Cu3 122.84(11) . . ?
C33 P4 C16 102.83(14) . . ?
C33 P4 C17 103.43(14) . . ?
C4 N1 H1 116.4 . . ?
C43 N1 H1 116.4 . . ?
C43 N1 C4 127.3(3) . . ?
C30 N2 H2A 116.2 . . ?
C30 N2 H2B 119.9 . . ?
C98 N2 H2A 116.2 . . ?
C98 N2 C30 127.6(4) . . ?
C113 N2 H2B 119.9 . . ?
C113 N2 C30 120.2(9) . . ?
C40 N3 H3B 115.9 . . ?
C40 N3 H3A 108.3 . . ?
C40 N3 C105 125.6(6) . . ?
C105 N3 H3A 109.2 . . ?
C106 N3 H3B 115.9 . . ?
C106 N3 C40 128.3(12) . . ?
Cu1 C1 Cu4 71.64(8) . . ?
Cu2 C1 Cu1 72.81(8) . . ?
Cu2 C1 Cu4 135.40(12) . . ?
C28 C1 Cu1 143.1(2) . . ?
C28 C1 Cu2 144.1(2) . . ?
C28 C1 Cu4 75.59(16) . . ?
Cu1 C2 Cu3 72.07(8) . . ?
Cu1 C2 Cu4 72.35(8) . . ?
Cu4 C2 Cu3 133.53(12) . . ?
C6 C2 Cu1 141.7(2) . . ?
C6 C2 Cu3 74.97(16) . . ?
C6 C2 Cu4 145.9(2) . . ?
C15 C3 P1 123.9(2) . . ?
C15 C3 C27 118.1(3) . . ?
C27 C3 P1 118.0(2) . . ?
N1 C4 C5 118.1(2) . . ?
N1 C4 C35 123.3(3) . . ?
C35 C4 C5 118.6(3) . . ?
C4 C5 C28 121.9(2) . . ?
C24 C5 C4 119.4(3) . . ?
C24 C5 C28 118.7(3) . . ?
C2 C6 Cu3 71.38(16) . . ?
C2 C6 C10 160.1(3) . . ?
C10 C6 Cu3 127.86(19) . . ?
C32 C7 P1 123.4(2) . . ?
C52 C7 P1 117.6(2) . . ?
C52 C7 C32 119.0(3) . . ?
C27 C8 H8 120.1 . . ?
C38 C8 H8 120.1 . . ?
C38 C8 C27 119.8(3) . . ?
C30 C9 C12 121.6(3) . . ?
C42 C9 C12 119.2(3) . . ?
C42 C9 C30 119.2(3) . . ?
C31 C10 C6 118.7(3) . . ?
C31 C10 C40 119.2(3) . . ?
C40 C10 C6 122.0(3) . . ?
Cu1 C11 Cu2 71.61(8) . . ?
Cu3 C11 Cu1 73.06(8) . . ?
Cu3 C11 Cu2 133.66(13) . . ?
C12 C11 Cu1 139.9(2) . . ?
C12 C11 Cu2 73.81(16) . . ?
C12 C11 Cu3 147.0(2) . . ?
C9 C12 Cu2 126.18(19) . . ?
C11 C12 Cu2 72.19(16) . . ?
C11 C12 C9 161.1(3) . . ?
C19 C13 P3 120.7(2) . . ?
C19 C13 C56 118.3(3) . . ?
C56 C13 P3 121.0(2) . . ?
C48 C14 P2 117.3(2) . . ?
C59 C14 P2 123.7(3) . . ?
C59 C14 C48 119.0(3) . . ?
C3 C15 H15 119.6 . . ?
C3 C15 C49 120.7(3) . . ?
C49 C15 H15 119.6 . . ?
C26 C16 P4 118.4(2) . . ?
C55 C16 P4 123.0(2) . . ?
C55 C16 C26 118.6(3) . . ?
C20 C17 P4 123.8(2) . . ?
C20 C17 C65 119.0(3) . . ?
C65 C17 P4 117.2(2) . . ?
C51 C18 P2 118.0(2) . . ?
C60 C18 P2 124.2(2) . . ?
C60 C18 C51 117.6(3) . . ?
C13 C19 H19 119.6 . . ?
C13 C19 C54 120.9(3) . . ?
C54 C19 H19 119.6 . . ?
C17 C20 H20 120.0 . . ?
C17 C20 C79 120.0(3) . . ?
C79 C20 H20 120.0 . . ?
C23 C21 P2 122.8(2) . . ?
C23 C21 C34 118.9(3) . . ?
C34 C21 P2 118.3(2) . . ?
C39 C22 P1 117.2(2) . . ?
C53 C22 P1 124.2(2) . . ?
C53 C22 C39 118.6(3) . . ?
C21 C23 H23 119.9 . . ?
C58 C23 C21 120.1(3) . . ?
C58 C23 H23 119.9 . . ?
C5 C24 H24 119.4 . . ?
C47 C24 C5 121.2(3) . . ?
C47 C24 H24 119.4 . . ?
C37 C25 H25 120.0 . . ?
C58 C25 H25 120.0 . . ?
C58 C25 C37 120.0(3) . . ?
C16 C26 H26 119.6 . . ?
C44 C26 C16 120.8(3) . . ?
C44 C26 H26 119.6 . . ?
C3 C27 H27 119.5 . . ?
C8 C27 C3 120.9(3) . . ?
C8 C27 H27 119.5 . . ?
C1 C28 Cu4 70.47(15) . . ?
C1 C28 C5 160.2(3) . . ?
C5 C28 Cu4 128.89(18) . . ?
C45 C29 P3 117.1(2) . . ?
C46 C29 P3 123.6(3) . . ?
C46 C29 C45 119.3(3) . . ?
N2 C30 C9 117.2(3) . . ?
N2 C30 C68 123.9(3) . . ?
C68 C30 C9 118.8(3) . . ?
C10 C31 H31 119.7 . . ?
C83 C31 C10 120.5(3) . . ?
C83 C31 H31 119.7 . . ?
C7 C32 H32 120.2 . . ?
C7 C32 C75 119.7(3) . . ?
C75 C32 H32 120.2 . . ?
C85 C33 P4 119.2(3) . . ?
C85 C33 C90 118.7(3) . . ?
C90 C33 P4 122.0(3) . . ?
C21 C34 H34 119.7 . . ?
C37 C34 C21 120.7(3) . . ?
C37 C34 H34 119.7 . . ?
C4 C35 H35 119.9 . . ?
C50 C35 C4 120.1(3) . . ?
C50 C35 H35 119.9 . . ?
C67 C36 P3 124.4(2) . . ?
C67 C36 C80 118.2(3) . . ?
C80 C36 P3 117.4(2) . . ?
C25 C37 H37 120.1 . . ?
C34 C37 C25 119.8(3) . . ?
C34 C37 H37 120.1 . . ?
C8 C38 H38 120.0 . . ?
C8 C38 C49 120.0(3) . . ?
C49 C38 H38 120.0 . . ?
C22 C39 H39 119.6 . . ?
C57 C39 C22 120.9(3) . . ?
C57 C39 H39 119.6 . . ?
N3 C40 C10 117.5(3) . . ?
N3 C40 C64 123.9(3) . . ?
C64 C40 C10 118.6(3) . . ?
C61 C41 H41 120.3 . . ?
C78 C41 H41 120.3 . . ?
C78 C41 C61 119.4(3) . . ?
C9 C42 H42 119.9 . . ?
C92 C42 C9 120.2(3) . . ?
C92 C42 H42 119.9 . . ?
O1 C43 N1 124.6(3) . . ?
O1 C43 N5 119.0(7) . . ?
O1 C43 N7 125.2(7) . . ?
N1 C43 N5 116.1(7) . . ?
N1 C43 N7 109.4(7) . . ?
C26 C44 H44 120.0 . . ?
C66 C44 C26 120.1(4) . . ?
C66 C44 H44 120.0 . . ?
C29 C45 H45 119.8 . . ?
C77 C45 C29 120.4(3) . . ?
C77 C45 H45 119.8 . . ?
C29 C46 H46 120.7 . . ?
C29 C46 C70 118.7(4) . . ?
C70 C46 H46 120.7 . . ?
C24 C47 H47 120.6 . . ?
C50 C47 C24 118.9(3) . . ?
C50 C47 H47 120.6 . . ?
C14 C48 H48 119.4 . . ?
C14 C48 C76 121.2(3) . . ?
C76 C48 H48 119.4 . . ?
C15 C49 H49 119.8 . . ?
C38 C49 C15 120.4(3) . . ?
C38 C49 H49 119.8 . . ?
C35 C50 H50 119.1 . . ?
C47 C50 C35 121.8(3) . . ?
C47 C50 H50 119.1 . . ?
C18 C51 H51 119.6 . . ?
C78 C51 C18 120.9(3) . . ?
C78 C51 H51 119.6 . . ?
C7 C52 H52 119.7 . . ?
C84 C52 C7 120.6(3) . . ?
C84 C52 H52 119.7 . . ?
C22 C53 H53 119.9 . . ?
C22 C53 C71 120.1(3) . . ?
C71 C53 H53 119.9 . . ?
C19 C54 H54 120.1 . . ?
C62 C54 C19 119.9(3) . . ?
C62 C54 H54 120.1 . . ?
C16 C55 H55 119.9 . . ?
C87 C55 C16 120.3(3) . . ?
C87 C55 H55 119.9 . . ?
C13 C56 H56 119.5 . . ?
C72 C56 C13 121.0(3) . . ?
C72 C56 H56 119.5 . . ?
C39 C57 H57 120.0 . . ?
C63 C57 C39 120.0(3) . . ?
C63 C57 H57 120.0 . . ?
C23 C58 H58 119.8 . . ?
C25 C58 C23 120.4(3) . . ?
C25 C58 H58 119.8 . . ?
C14 C59 H59 120.4 . . ?
C14 C59 C93 119.1(4) . . ?
C93 C59 H59 120.4 . . ?
C18 C60 H60 119.6 . . ?
C61 C60 C18 120.8(3) . . ?
C61 C60 H60 119.6 . . ?
C41 C61 C60 120.8(3) . . ?
C41 C61 H61 119.6 . . ?
C60 C61 H61 119.6 . . ?
C54 C62 H62 120.1 . . ?
C72 C62 C54 119.8(3) . . ?
C72 C62 H62 120.1 . . ?
C57 C63 H63 120.0 . . ?
C71 C63 C57 119.9(3) . . ?
C71 C63 H63 120.0 . . ?
C40 C64 H64 119.8 . . ?
C94 C64 C40 120.3(4) . . ?
C94 C64 H64 119.8 . . ?
C17 C65 H65 119.9 . . ?
C17 C65 C86 120.3(3) . . ?
C86 C65 H65 119.9 . . ?
C44 C66 H66 120.2 . . ?
C87 C66 C44 119.5(4) . . ?
C87 C66 H66 120.2 . . ?
C36 C67 H67 119.8 . . ?
C36 C67 C91 120.5(3) . . ?
C91 C67 H67 119.8 . . ?
C30 C68 H68 120.0 . . ?
C89 C68 C30 120.0(4) . . ?
C89 C68 H68 120.0 . . ?
C70 C69 H69 119.9 . . ?
C77 C69 H69 119.9 . . ?
C77 C69 C70 120.1(4) . . ?
C46 C70 H70 119.6 . . ?
C69 C70 C46 120.8(4) . . ?
C69 C70 H70 119.6 . . ?
C53 C71 H71 119.8 . . ?
C63 C71 C53 120.5(3) . . ?
C63 C71 H71 119.8 . . ?
C56 C72 C62 120.1(3) . . ?
C56 C72 H72 120.0 . . ?
C62 C72 H72 120.0 . . ?
C79 C73 H73 120.0 . . ?
C79 C73 C86 120.0(4) . . ?
C86 C73 H73 120.0 . . ?
C76 C74 H74 119.7 . . ?
C93 C74 H74 119.7 . . ?
C93 C74 C76 120.6(3) . . ?
C32 C75 H75 119.7 . . ?
C81 C75 C32 120.5(3) . . ?
C81 C75 H75 119.7 . . ?
C48 C76 H76 120.4 . . ?
C74 C76 C48 119.2(4) . . ?
C74 C76 H76 120.4 . . ?
C45 C77 H77 119.7 . . ?
C69 C77 C45 120.7(4) . . ?
C69 C77 H77 119.7 . . ?
C41 C78 C51 120.5(3) . . ?
C41 C78 H78 119.7 . . ?
C51 C78 H78 119.7 . . ?
C20 C79 H79 119.7 . . ?
C73 C79 C20 120.7(4) . . ?
C73 C79 H79 119.7 . . ?
C36 C80 H80 119.4 . . ?
C88 C80 C36 121.3(3) . . ?
C88 C80 H80 119.4 . . ?
C75 C81 H81 119.9 . . ?
C75 C81 C84 120.3(3) . . ?
C84 C81 H81 119.9 . . ?
C88 C82 H82 119.7 . . ?
C91 C82 H82 119.7 . . ?
C91 C82 C88 120.6(4) . . ?
C31 C83 H83 120.3 . . ?
C94 C83 C31 119.4(4) . . ?
C94 C83 H83 120.3 . . ?
C52 C84 H84 120.0 . . ?
C81 C84 C52 119.9(3) . . ?
C81 C84 H84 120.0 . . ?
C33 C85 H85 119.6 . . ?
C33 C85 C95 120.8(4) . . ?
C95 C85 H85 119.6 . . ?
C65 C86 H86 120.0 . . ?
C73 C86 C65 120.1(4) . . ?
C73 C86 H86 120.0 . . ?
C55 C87 H87 119.6 . . ?
C66 C87 C55 120.7(4) . . ?
C66 C87 H87 119.6 . . ?
C80 C88 H88 120.3 . . ?
C82 C88 C80 119.5(4) . . ?
C82 C88 H88 120.3 . . ?
C68 C89 H89 119.0 . . ?
C92 C89 C68 122.0(3) . . ?
C92 C89 H89 119.0 . . ?
C33 C90 H90 120.3 . . ?
C97 C90 C33 119.4(4) . . ?
C97 C90 H90 120.3 . . ?
C67 C91 H91 120.0 . . ?
C82 C91 C67 119.9(4) . . ?
C82 C91 H91 120.0 . . ?
C42 C92 H92 120.1 . . ?
C89 C92 C42 119.7(4) . . ?
C89 C92 H92 120.1 . . ?
C59 C93 H93 119.6 . . ?
C74 C93 C59 120.9(4) . . ?
C74 C93 H93 119.6 . . ?
C64 C94 H94 119.1 . . ?
C83 C94 C64 121.9(3) . . ?
C83 C94 H94 119.1 . . ?
C85 C95 H95 120.4 . . ?
C96 C95 C85 119.3(5) . . ?
C96 C95 H95 120.4 . . ?
C95 C96 H96 119.8 . . ?
C97 C96 C95 120.4(4) . . ?
C97 C96 H96 119.8 . . ?
C90 C97 H97 119.3 . . ?
C96 C97 C90 121.4(5) . . ?
C96 C97 H97 119.3 . . ?
C98 N4 H4 119.0 . . ?
C98 N4 C100 122.1(17) . . ?
C100 N4 H4 119.0 . . ?
C43 N5 H5 115.2 . . ?
C43 N5 C99 129.6(11) . . ?
C99 N5 H5 115.2 . . ?
C103 N8 H8A 119.4 . . ?
C105 N8 H8A 119.4 . . ?
C105 N8 C103 121.1(10) . . ?
O2 C98 N2 123.5(5) . . ?
O2 C98 N4 119.3(9) . . ?
N4 C98 N2 116.8(8) . . ?
N5 C99 H99A 111.3 . . ?
N5 C99 H99B 111.3 . . ?
N5 C99 C102 102.3(10) . . ?
H99A C99 H99B 109.2 . . ?
C102 C99 H99A 111.3 . . ?
C102 C99 H99B 111.3 . . ?
N4 C100 H10A 107.6 . . ?
N4 C100 H10B 107.6 . . ?
N4 C100 C101 119.0(17) . . ?
H10A C100 H10B 107.0 . . ?
C101 C100 H10A 107.6 . . ?
C101 C100 H10B 107.6 . . ?
C100 C101 H10C 109.5 . . ?
C100 C101 H10D 109.5 . . ?
C100 C101 H10E 109.5 . . ?
H10C C101 H10D 109.5 . . ?
H10C C101 H10E 109.5 . . ?
H10D C101 H10E 109.5 . . ?
C99 C102 H10F 109.5 . . ?
C99 C102 H10G 109.5 . . ?
C99 C102 H10H 109.5 . . ?
H10F C102 H10G 109.5 . . ?
H10F C102 H10H 109.5 . . ?
H10G C102 H10H 109.5 . . ?
N8 C103 H10I 109.9 . . ?
N8 C103 H10J 109.9 . . ?
N8 C103 C104 108.8(9) . . ?
H10I C103 H10J 108.3 . . ?
C104 C103 H10I 109.9 . . ?
C104 C103 H10J 109.9 . . ?
C103 C104 H10K 109.5 . . ?
C103 C104 H10L 109.5 . . ?
C103 C104 H10M 109.5 . . ?
H10K C104 H10L 109.5 . . ?
H10K C104 H10M 109.5 . . ?
H10L C104 H10M 109.5 . . ?
O3 C105 N3 122.3(11) . . ?
O3 C105 N8 125.0(12) . . ?
N8 C105 N3 112.7(10) . . ?
C106 N6 H6 116.5 . . ?
C106 N6 C107 127(2) . . ?
C107 N6 H6 116.5 . . ?
C43 N7 H7 127.3 . . ?
C43 N7 C110 105.4(9) . . ?
C110 N7 H7 127.3 . . ?
C111 N9 H9 118.9 . . ?
C113 N9 H9 118.9 . . ?
C113 N9 C111 122.1(17) . . ?
O4 C106 N3 124(2) . . ?
O4 C106 N6 121(2) . . ?
N6 C106 N3 115(2) . . ?
N6 C107 H10N 110.6 . . ?
N6 C107 H10O 110.6 . . ?
N6 C107 C108 105.7(16) . . ?
H10N C107 H10O 108.7 . . ?
C108 C107 H10N 110.6 . . ?
C108 C107 H10O 110.6 . . ?
C107 C108 H10P 109.5 . . ?
C107 C108 H10Q 109.5 . . ?
C107 C108 H10R 109.5 . . ?
H10P C108 H10Q 109.5 . . ?
H10P C108 H10R 109.5 . . ?
H10Q C108 H10R 109.5 . . ?
H10S C109 H10T 109.5 . . ?
H10S C109 H10U 109.5 . . ?
H10T C109 H10U 109.5 . . ?
C110 C109 H10S 109.5 . . ?
C110 C109 H10T 109.5 . . ?
C110 C109 H10U 109.5 . . ?
N7 C110 H11A 109.1 . . ?
N7 C110 H11B 109.1 . . ?
C109 C110 N7 112.6(12) . . ?
C109 C110 H11A 109.1 . . ?
C109 C110 H11B 109.1 . . ?
H11A C110 H11B 107.8 . . ?
N9 C111 H11C 111.0 . . ?
N9 C111 H11D 111.0 . . ?
N9 C111 C112 103.9(14) . . ?
H11C C111 H11D 109.0 . . ?
C112 C111 H11C 111.0 . . ?
C112 C111 H11D 111.0 . . ?
C111 C112 H11E 109.5 . . ?
C111 C112 H11F 109.5 . . ?
C111 C112 H11G 109.5 . . ?
H11E C112 H11F 109.5 . . ?
H11E C112 H11G 109.5 . . ?
H11F C112 H11G 109.5 . . ?
N2 C113 N9 109.3(13) . . ?
O5 C113 N2 123.6(18) . . ?
O5 C113 N9 125.8(19) . . ?
F2 P5 F1 89.17(12) . . ?
F2 P5 F4 91.21(13) . . ?
F3 P5 F1 88.64(11) . . ?
F3 P5 F2 89.42(13) . . ?
F3 P5 F4 90.40(12) . . ?
F3 P5 F5 90.63(14) . . ?
F4 P5 F1 178.96(14) . . ?
F5 P5 F1 89.65(12) . . ?
F5 P5 F2 178.82(14) . . ?
F5 P5 F4 89.97(13) . . ?
F6 P5 F1 90.91(12) . . ?
F6 P5 F2 90.04(13) . . ?
F6 P5 F3 179.31(14) . . ?
F6 P5 F4 90.05(13) . . ?
F6 P5 F5 89.90(14) . . ?
Cl1 C114 Cl2 116.2(8) . . ?
Cl1 C114 H11Q 108.2 . . ?
Cl1 C114 H11R 108.2 . . ?
Cl2 C114 H11Q 108.2 . . ?
Cl2 C114 H11R 108.2 . . ?
H11Q C114 H11R 107.4 . . ?
O6 C115 H11S 108.6 . . ?
O6 C115 H11T 112.4 . . ?
O6 C115 H11U 107.3 . . ?
H11S C115 H11T 109.5 . . ?
H11S C115 H11U 109.5 . . ?
H11T C115 H11U 109.5 . . ?
C117 O11 H11 109.3 . . ?
O11 C117 H11H 109.5 . . ?
O11 C117 H11I 109.5 . . ?
O11 C117 H11J 109.5 . . ?
H11H C117 H11I 109.5 . . ?
H11H C117 H11J 109.5 . . ?
H11I C117 H11J 109.5 . . ?
C116 O7 H7A 109.5 . . ?
O7 C116 H11K 109.5 . . ?
O7 C116 H11L 109.5 . . ?
O7 C116 H11M 109.5 . . ?
H11K C116 H11L 109.5 . . ?
H11K C116 H11M 109.5 . . ?
H11L C116 H11M 109.5 . . ?
C119 O10 H10 118.9 . . ?
O10 C119 H11N 109.5 . . ?
O10 C119 H11O 109.5 . . ?
O10 C119 H11P 109.5 . . ?
H11N C119 H11O 109.5 . . ?
H11N C119 H11P 109.5 . . ?
H11O C119 H11P 109.5 . . ?
O12 C118 H11W 98.2 . . ?
O12 C118 H11V 109.2 . . ?
O12 C118 H11X 120.2 . . ?
H11W C118 H11V 109.5 . . ?
H11W C118 H11X 109.5 . . ?
H11V C118 H11X 109.4 . . ?
C120 O8 H8B 120.1 . . ?
O8 C120 H12A 109.5 . . ?
O8 C120 H12B 109.5 . . ?
O8 C120 H12C 109.5 . . ?
H12A C120 H12B 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
C121 O9 H9A 111.8 . . ?
O9 C121 H12D 109.5 . . ?
O9 C121 H12E 109.5 . . ?
O9 C121 H12F 109.5 . . ?
H12D C121 H12E 109.5 . . ?
H12D C121 H12F 109.5 . . ?
H12E C121 H12F 109.5 . . ?
C122 O13 H13 109.5 . . ?
O13 C122 H12G 109.5 . . ?
O13 C122 H12H 109.5 . . ?
O13 C122 H12I 109.5 . . ?
H12G C122 H12H 109.5 . . ?
H12G C122 H12I 109.5 . . ?
H12H C122 H12I 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.648
_oxdiff_exptl_absorpt_empirical_full_min 0.598
# start Validation Reply Form
_vrf_PLAT420_Cu4-PF6             
;
PROBLEM:  D-H Bond Without Acceptor O11 --H11. Please Check
RESPONSE: Possibly a potential hydrogen bond to the unmodelled solvent.
;
# end Validation Reply Form

# start Validation Reply Form
_vrf_PLAT910_Cu4-PF6             
;
PROBLEM:   Missing FCF Reflection(s) Below Theta(Min)[Deg]= 2.12 Note
 1 1 0, 2 0 0, 2 1 0, -1 0 1, -1 1 1, 0 1 1,
 1 0 1, 1 1 1, -2 0 2, 0 0 2, 0 1 2,
RESPONSE: These low angle reflections are probably missing due to the beam stop.
;
# end Validation Reply Form

####################################################################### 
# 
# 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_Cu4-BF4
_database_code_depnum_ccdc_archive 'CCDC 2505115'
loop_
_audit_author_name
_audit_author_address
'Si Li'
;ZhengZhou University
China
;
_audit_update_record             
;
2026-03-13 deposited with the CCDC.	2026-03-18 downloaded from the CCDC.
;
_audit_creation_date             2025-11-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        Cu4-BF4
_chemical_formula_moiety         'C105 H93 Cu4 N6 O3 P4, B F4, C H4 O'
_chemical_formula_sum            'C106 H97 B Cu4 F4 N6 O4 P4'
_chemical_formula_weight         1983.74
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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                   12.81400(10)
_cell_length_b                   14.46030(10)
_cell_length_c                   50.8898(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.3480(10)
_cell_angle_gamma                90
_cell_volume                     9388.54(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    54261
_cell_measurement_temperature    200
_cell_measurement_theta_max      75.1270
_cell_measurement_theta_min      3.1520
_shelx_estimated_absorpt_T_max   0.899
_shelx_estimated_absorpt_T_min   0.735
_exptl_absorpt_coefficient_mu    2.185
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67135
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.92a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear whiteish blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             4096
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0623
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       63
_diffrn_reflns_limit_l_min       -63
_diffrn_reflns_number            111641
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.457
_diffrn_reflns_theta_min         3.178
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -54.00 -18.28   0.38    0.09    --  -97.00  45.00-150.00   94
  2  ω    -53.00 -24.88   0.38    0.09    --  -97.00  45.00 -90.00   74
  3  ω    -53.00 -26.78   0.38    0.09    --  -97.00  45.00 -60.00   69
  4  ω    -47.00 -17.74   0.38    0.09    --  -97.00  45.00  90.00   77
  5  ω    -50.00 -21.88   0.38    0.09    --  -97.00  45.00 150.00   74
  6  ω    -43.00  30.72   0.38    0.04    --  -37.15  38.00  60.00  194
  7  ω    -47.00  16.08   0.38    0.04    --   37.15 -19.00 -60.00  166
  8  ω    -44.00  22.12   0.38    0.04    --   37.15 -19.00  60.00  174
  9  ω     76.00 168.72   0.38    0.09    --  108.41 125.00  90.00  244
 10  ω    128.00 166.76   0.38    0.09    --  108.41 106.00  70.00  102
 11  ω    -47.00  18.36   0.38    0.04    --   37.15 -19.00-180.00  172
 12  ω     38.00 101.08   0.38    0.09    --  108.41 -77.00-180.00  166
 13  ω     37.00  63.22   0.38    0.09    --  108.41 -61.00-120.00   69
 14  ω     71.00  97.22   0.38    0.09    --  108.41 -77.00   0.00   69
 15  ω     37.00  64.36   0.38    0.09    --  108.41 -77.00   0.00   72
 16  ω     54.00  80.22   0.38    0.09    --  108.41 -77.00 150.00   69
 17  ω     38.00  67.64   0.38    0.09    --  108.41 -61.00 120.00   78
 18  ω     34.00  67.06   0.38    0.09    --  108.41 -61.00  30.00   87
 19  ω     39.00  65.22   0.38    0.09    --  108.41 -61.00   0.00   69
 20  ω     38.00  66.50   0.38    0.09    --  108.41 -61.00-180.00   75
 21  ω     22.00 130.30   0.38    0.09    --  108.41   0.00-150.00  285
 22  ω    142.00 166.70   0.38    0.09    --  108.41   0.00-150.00   65
 23  ω     82.00 143.94   0.38    0.09    --  108.41  45.00-150.00  163
 24  ω    149.00 173.70   0.38    0.09    --  108.41   0.00   0.00   65
 25  ω     29.00 174.16   0.38    0.09    --  108.41  15.00  60.00  382
 26  ω     31.00 100.16   0.38    0.09    --  108.41   0.00   0.00  182
 27  ω     68.00  94.22   0.38    0.09    --  108.41 -95.00-150.00   69
 28  ω     33.00 111.28   0.38    0.09    --  108.41-125.00-180.00  206
 29  ω     44.00  69.08   0.38    0.09    --  108.41-125.00 -90.00   66
 30  ω     76.00 101.08   0.38    0.09    --  108.41-125.00 -90.00   66
 31  ω     33.00 111.28   0.38    0.09    --  108.41-125.00 -30.00  206
 32  ω     59.00 111.06   0.38    0.09    --  108.41-125.00 -60.00  137
 33  ω     72.00  98.22   0.38    0.09    --  108.41-125.00 120.00   69
 34  ω     75.00 111.10   0.38    0.09    --  108.41-125.00 150.00   95
 35  ω     42.00  67.08   0.38    0.09    --  108.41-125.00 150.00   66
 36  ω     37.00  63.22   0.38    0.09    --  108.41-125.00 120.00   69
 37  ω     44.00  69.08   0.38    0.09    --  108.41 -95.00  90.00   66
 38  ω     28.00  99.06   0.38    0.09    --  108.41 -95.00   0.00  187
 39  ω     81.00 106.08   0.38    0.09    --  108.41-106.00 -29.00   66
 40  ω     34.00  67.06   0.38    0.04    --   37.15-106.00 -29.00   87
 41  ω      2.00  27.08   0.38    0.04    --   37.15-106.00 -29.00   66
 42  ω    -84.00 -18.26   0.38    0.04    --  -37.15 106.00  70.00  173
 43  ω    -54.00 -24.74   0.38    0.09    --  -97.00 125.00 120.00   77
 44  ω   -100.00 -72.64   0.38    0.09    --  -97.00 125.00 120.00   72
 45  ω    -88.00 -61.78   0.38    0.09    --  -97.00 106.00  70.00   69
 46  ω    -93.00 -66.78   0.38    0.04    --  -37.15 125.00  30.00   69
 47  ω    -78.00 -28.98   0.38    0.04    --  -37.15 125.00 -30.00  129
 48  ω   -127.00 -58.98   0.38    0.09    --  -97.00 146.00-120.43  179
 49  ω   -142.08 -60.00   0.38    0.09    --  -97.00 -30.00-150.00  216
 50  ω   -173.00 -90.92   0.38    0.09    --  -97.00-106.00 -29.00  216
 51  ω   -110.00  -9.68   0.38    0.04    --  -37.15 -57.00 -90.00  264
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0035068000
_diffrn_orient_matrix_UB_12      0.0425458000
_diffrn_orient_matrix_UB_13      0.0276597000
_diffrn_orient_matrix_UB_21      0.0985179000
_diffrn_orient_matrix_UB_22      -0.0554241000
_diffrn_orient_matrix_UB_23      0.0099677000
_diffrn_orient_matrix_UB_31      0.0697148000
_diffrn_orient_matrix_UB_32      0.0804213000
_diffrn_orient_matrix_UB_33      -0.0077657000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17306
_reflns_number_total             19160
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1253
_refine_ls_number_reflns         19160
_refine_ls_number_restraints     366
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0393
_refine_ls_restrained_S_all      1.016
_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)+(0.0673P)²+4.6844P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1068
_refine_ls_wR_factor_ref         0.1097
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
H55 \\sim C18 \\sim C42 \\sim C59 \\sim C93 \\sim C96 \\sim C105 \\sim C107
\\sim C108 \\sim C109 \\sim C110 \\sim C111 \\sim C112: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02
C16 \\sim C57 \\sim C87 \\sim C99 \\sim C100 \\sim C101 \\sim C113 \\sim C114
\\sim C115 \\sim C116 \\sim C117 \\sim C118: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
3. Others
 Sof(C107)=Sof(H107)=Sof(C108)=Sof(H108)=Sof(C109)=Sof(C110)=Sof(H110)=
 Sof(C111)=Sof(H111)=Sof(C112)=Sof(H112)=1-FVAR(1)
 Sof(C18)=Sof(C42)=Sof(H42)=Sof(C59)=Sof(H59)=Sof(C93)=Sof(H93)=Sof(C96)=
 Sof(H96)=Sof(C105)=Sof(H105)=FVAR(1)
 Sof(C113)=Sof(H113)=Sof(C114)=Sof(H114)=Sof(C115)=Sof(H115)=Sof(C116)=
 Sof(H116)=Sof(C117)=Sof(H117)=Sof(C118)=1-FVAR(2)
 Sof(C16)=Sof(C57)=Sof(H57)=Sof(C87)=Sof(H87)=Sof(C99)=Sof(H99)=Sof(C100)=
 Sof(H100)=Sof(C101)=Sof(H101)=FVAR(2)
4.a Secondary CH2 refined with riding coordinates:
 C88(H88A,H88B), C97(H97A,H97B), C98(H98A,H98B)
4.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), N3(H3), N4(H4), N5(H5), N6(H6), C15(H15), C19(H19), C23(H23),
 C24(H24), C25(H25), C26(H26), C27(H27), C29(H29), C30(H30), C32(H32), C36(H36),
  C37(H37), C38(H38), C39(H39), C41(H41), C43(H43), C44(H44), C45(H45),
 C46(H46), C47(H47), C48(H48), C49(H49), C51(H51), C52(H52), C53(H53), C54(H54),
  C55(H55), C56(H56), C58(H58), C60(H60), C61(H61), C62(H62), C63(H63),
 C64(H64), C65(H65), C66(H66), C67(H67), C68(H68), C69(H69), C70(H70), C71(H71),
  C72(H72), C73(H73), C74(H74), C75(H75), C76(H76), C77(H77), C78(H78),
 C79(H79), C80(H80), C81(H81), C82(H82), C83(H83), C84(H84), C85(H85), C86(H86),
  C89(H89), C90(H90), C91(H91), C92(H92), C94(H94), C95(H95), C42(H42),
 C57(H57), C59(H59), C87(H87), C93(H93), C96(H96), C99(H99), C100(H100),
 C101(H101), C105(H105), C107(H107), C108(H108), C110(H110), C111(H111),
 C112(H112), C113(H113), C114(H114), C115(H115), C116(H116), C117(H117)
4.c Fitted hexagon refined as free rotating group:
 C107(C108,C109,C110,C111,C112), C113(C114,C115,C116,C117,C118)
4.d Idealised Me refined as rotating group:
 C102(H10A,H10B,H10C), C103(H10D,H10E,H10F), C104(H10G,H10H,H10I), C106(H10J,
 H10K,H10L)
4.e Idealised tetrahedral OH refined as rotating group:
 O4(H4A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.44356(2) 0.77968(2) 0.62486(2) 0.02075(7) Uani 1 1 d . . . . .
Cu2 Cu 0.36559(2) 0.76981(2) 0.57887(2) 0.02324(7) Uani 1 1 d . . . . .
Cu3 Cu 0.28607(2) 0.81766(2) 0.64746(2) 0.02386(7) Uani 1 1 d . . . . .
Cu4 Cu 0.46733(2) 0.61639(2) 0.63723(2) 0.02465(7) Uani 1 1 d . . . . .
P1 P 0.37161(4) 0.73861(3) 0.53580(2) 0.02625(10) Uani 1 1 d . . . . .
P2 P 0.59287(3) 0.86270(3) 0.62659(2) 0.02348(9) Uani 1 1 d . . . . .
P3 P 0.52758(4) 0.51124(3) 0.66709(2) 0.02678(10) Uani 1 1 d . . . . .
P4 P 0.17836(4) 0.92004(3) 0.66385(2) 0.02666(10) Uani 1 1 d . . . . .
O1 O 0.08925(15) 0.57777(13) 0.72864(3) 0.0522(4) Uani 1 1 d . . . . .
O2 O -0.02426(15) 0.80848(14) 0.51937(4) 0.0584(5) Uani 1 1 d . . . . .
O3 O 0.33740(18) 0.26767(13) 0.58654(6) 0.0790(8) Uani 1 1 d . . . . .
N1 N 0.09556(13) 0.82303(12) 0.55548(3) 0.0321(3) Uani 1 1 d . . . . .
H1 H 0.1229 0.7926 0.5694 0.039 Uiso 1 1 calc R . . . .
N2 N 0.38339(14) 0.41912(12) 0.59491(4) 0.0353(4) Uani 1 1 d . . . . .
H2 H 0.3631 0.4696 0.6027 0.042 Uiso 1 1 calc R . . . .
N3 N 0.19858(14) 0.64196(13) 0.70033(3) 0.0341(4) Uani 1 1 d . . . . .
H3 H 0.2121 0.6423 0.6837 0.041 Uiso 1 1 calc R . . . .
N4 N 0.02197(16) 0.68328(14) 0.54402(4) 0.0440(4) Uani 1 1 d . . . . .
H4 H 0.0552 0.6627 0.5588 0.053 Uiso 1 1 calc R . . . .
N5 N 0.06074(17) 0.55154(15) 0.68477(4) 0.0481(5) Uani 1 1 d . . . . .
H5 H 0.0809 0.5630 0.6690 0.058 Uiso 1 1 calc R . . . .
N6 N 0.22708(17) 0.36102(14) 0.60594(5) 0.0484(5) Uani 1 1 d . . . . .
H6 H 0.2178 0.4160 0.6127 0.058 Uiso 1 1 calc R . . . .
C1 C 0.45453(14) 0.66971(12) 0.59849(3) 0.0236(3) Uani 1 1 d . . . . .
C2 C 0.21366(14) 0.94586(13) 0.57016(3) 0.0271(4) Uani 1 1 d . . . . .
C3 C 0.27020(14) 0.88309(12) 0.58857(3) 0.0248(3) Uani 1 1 d . . . . .
C4 C 0.30893(14) 0.84810(12) 0.60957(3) 0.0234(3) Uani 1 1 d . . . . .
C5 C 0.36321(14) 0.73629(12) 0.67946(4) 0.0255(4) Uani 1 1 d . . . . .
C6 C 0.64828(15) 0.91764(13) 0.65707(4) 0.0284(4) Uani 1 1 d . . . . .
C7 C 0.40236(14) 0.71753(12) 0.65862(3) 0.0237(3) Uani 1 1 d . . . . .
C8 C 0.42228(16) 0.46479(14) 0.68495(4) 0.0311(4) Uani 1 1 d . . . . .
C9 C 0.34821(16) 0.74155(13) 0.70708(4) 0.0282(4) Uani 1 1 d . . . . .
C10 C 0.34158(15) 0.61710(14) 0.52994(4) 0.0302(4) Uani 1 1 d . . . . .
C11 C 0.47881(16) 0.42425(13) 0.58367(4) 0.0318(4) Uani 1 1 d . . . . .
C12 C 0.12623(15) 0.91607(14) 0.55354(4) 0.0291(4) Uani 1 1 d . . . . .
C13 C 0.50211(16) 0.75565(14) 0.52474(4) 0.0295(4) Uani 1 1 d . . . . .
C14 C 0.26566(16) 0.69416(14) 0.71764(4) 0.0309(4) Uani 1 1 d . . . . .
C15 C 0.07295(17) 0.97990(16) 0.53651(4) 0.0367(4) Uani 1 1 d . . . . .
H15 H 0.0136 0.9607 0.5253 0.044 Uiso 1 1 calc R . . . .
C17 C 0.09374(15) 0.88748(14) 0.68937(4) 0.0295(4) Uani 1 1 d . . . . .
C19 C 0.24591(17) 1.03838(14) 0.56943(4) 0.0336(4) Uani 1 1 d . . . . .
H19 H 0.3048 1.0586 0.5807 0.040 Uiso 1 1 calc R . . . .
C20 C 0.02782(16) 0.77414(16) 0.53813(4) 0.0351(4) Uani 1 1 d . . . . .
C21 C 0.62087(16) 0.55901(15) 0.69290(4) 0.0325(4) Uani 1 1 d . . . . .
C22 C 0.49041(14) 0.59030(13) 0.59676(3) 0.0250(3) Uani 1 1 d . . . . .
C23 C 0.27469(17) 0.57465(16) 0.54609(4) 0.0372(4) Uani 1 1 d . . . . .
H23 H 0.2499 0.6082 0.5603 0.045 Uiso 1 1 calc R . . . .
C24 C 0.58437(17) 0.93541(16) 0.67710(4) 0.0368(4) Uani 1 1 d . . . . .
H24 H 0.5124 0.9184 0.6750 0.044 Uiso 1 1 calc R . . . .
C25 C 0.58914(17) 0.73036(15) 0.54147(4) 0.0351(4) Uani 1 1 d . . . . .
H25 H 0.5798 0.7021 0.5579 0.042 Uiso 1 1 calc R . . . .
C26 C 0.41926(19) 0.79221(16) 0.72393(4) 0.0377(5) Uani 1 1 d . . . . .
H26 H 0.4758 0.8232 0.7169 0.045 Uiso 1 1 calc R . . . .
C27 C 0.03746(18) 0.80570(15) 0.68512(5) 0.0393(5) Uani 1 1 d . . . . .
H27 H 0.0486 0.7680 0.6704 0.047 Uiso 1 1 calc R . . . .
C28 C 0.11409(18) 0.59014(16) 0.70611(4) 0.0393(5) Uani 1 1 d . . . . .
C29 C 0.63100(18) 0.51462(15) 0.57541(4) 0.0383(5) Uani 1 1 d . . . . .
H29 H 0.6686 0.5713 0.5768 0.046 Uiso 1 1 calc R . . . .
C30 C 0.07522(16) 0.94275(16) 0.71086(4) 0.0350(4) Uani 1 1 d . . . . .
H30 H 0.1115 0.9997 0.7137 0.042 Uiso 1 1 calc R . . . .
C31 C 0.26801(16) 1.00930(14) 0.67745(4) 0.0324(4) Uani 1 1 d . . . . .
C32 C 0.2561(2) 0.70148(18) 0.74475(4) 0.0447(5) Uani 1 1 d . . . . .
H32 H 0.2003 0.6707 0.7522 0.054 Uiso 1 1 calc R . . . .
C33 C 0.08487(16) 0.98521(15) 0.64183(4) 0.0343(4) Uani 1 1 d . . . . .
C34 C 0.53334(16) 0.50879(13) 0.58541(4) 0.0289(4) Uani 1 1 d . . . . .
C35 C 0.59580(16) 0.40791(14) 0.65698(4) 0.0311(4) Uani 1 1 d . . . . .
C36 C 0.41211(19) 0.48387(18) 0.71120(4) 0.0436(5) Uani 1 1 d . . . . .
H36 H 0.4614 0.5229 0.7209 0.052 Uiso 1 1 calc R . . . .
C37 C 0.37881(19) 0.56691(16) 0.50943(5) 0.0420(5) Uani 1 1 d . . . . .
H37 H 0.4249 0.5950 0.4982 0.050 Uiso 1 1 calc R . . . .
C38 C 0.75328(17) 0.94415(17) 0.66046(4) 0.0399(5) Uani 1 1 d . . . . .
H38 H 0.7976 0.9324 0.6469 0.048 Uiso 1 1 calc R . . . .
C39 C 0.5216(2) 0.34941(15) 0.57082(5) 0.0437(5) Uani 1 1 d . . . . .
H39 H 0.4838 0.2930 0.5687 0.052 Uiso 1 1 calc R . . . .
C40 C 0.28773(16) 0.79905(16) 0.51039(4) 0.0342(4) Uani 1 1 d . . . . .
C41 C 0.68958(19) 0.50225(17) 0.70839(4) 0.0424(5) Uani 1 1 d . . . . .
H41 H 0.6892 0.4374 0.7054 0.051 Uiso 1 1 calc R . . . .
C43 C -0.0501(2) 0.83311(19) 0.72400(5) 0.0477(6) Uani 1 1 d . . . . .
H43 H -0.0982 0.8139 0.7361 0.057 Uiso 1 1 calc R . . . .
C44 C 0.00436(18) 0.91502(18) 0.72814(4) 0.0429(5) Uani 1 1 d . . . . .
H44 H -0.0070 0.9525 0.7429 0.051 Uiso 1 1 calc R . . . .
C45 C 0.10640(18) 1.07072(16) 0.53599(4) 0.0415(5) Uani 1 1 d . . . . .
H45 H 0.0700 1.1133 0.5242 0.050 Uiso 1 1 calc R . . . .
C46 C 0.68925(18) 0.74582(17) 0.53442(5) 0.0408(5) Uani 1 1 d . . . . .
H46 H 0.7480 0.7276 0.5460 0.049 Uiso 1 1 calc R . . . .
C47 C 0.34793(19) 0.40900(19) 0.67112(5) 0.0479(6) Uani 1 1 d . . . . .
H47 H 0.3527 0.3971 0.6529 0.057 Uiso 1 1 calc R . . . .
C48 C 0.31108(17) 1.00823(17) 0.70362(5) 0.0393(5) Uani 1 1 d . . . . .
H48 H 0.2917 0.9612 0.7153 0.047 Uiso 1 1 calc R . . . .
C49 C 0.19237(18) 1.10064(15) 0.55240(4) 0.0392(5) Uani 1 1 d . . . . .
H49 H 0.2144 1.1633 0.5520 0.047 Uiso 1 1 calc R . . . .
C50 C 0.31720(19) 0.34330(16) 0.59519(5) 0.0442(5) Uani 1 1 d . . . . .
C51 C 0.7305(2) 1.00358(18) 0.70335(5) 0.0466(5) Uani 1 1 d . . . . .
H51 H 0.7586 1.0322 0.7193 0.056 Uiso 1 1 calc R . . . .
C52 C 0.4088(2) 0.79806(18) 0.75081(4) 0.0477(6) Uani 1 1 d . . . . .
H52 H 0.4574 0.8327 0.7621 0.057 Uiso 1 1 calc R . . . .
C53 C 0.58405(19) 0.32141(15) 0.66842(4) 0.0398(5) Uani 1 1 d . . . . .
H53 H 0.5363 0.3139 0.6815 0.048 Uiso 1 1 calc R . . . .
C54 C 0.04713(18) 0.9483(2) 0.61765(4) 0.0461(6) Uani 1 1 d . . . . .
H54 H 0.0738 0.8911 0.6120 0.055 Uiso 1 1 calc R . . . .
C55 C 0.70470(19) 0.78730(17) 0.51077(5) 0.0443(5) Uani 1 1 d . . . . .
H55 H 0.7737 0.7991 0.5062 0.053 Uiso 1 1 calc R U . . .
C56 C 0.6741(2) 0.43903(17) 0.56349(5) 0.0477(6) Uani 1 1 d . . . . .
H56 H 0.7411 0.4435 0.5570 0.057 Uiso 1 1 calc R . . . .
C58 C 0.79352(19) 0.98748(19) 0.68343(5) 0.0470(6) Uani 1 1 d . . . . .
H58 H 0.8649 1.0061 0.6854 0.056 Uiso 1 1 calc R . . . .
C60 C -0.0346(2) 0.77900(17) 0.70227(6) 0.0494(6) Uani 1 1 d . . . . .
H60 H -0.0735 0.7235 0.6991 0.059 Uiso 1 1 calc R . . . .
C61 C 0.7103(2) 0.25656(19) 0.64191(6) 0.0523(6) Uani 1 1 d . . . . .
H61 H 0.7497 0.2050 0.6368 0.063 Uiso 1 1 calc R . . . .
C62 C 0.3268(2) 0.7529(2) 0.76081(4) 0.0520(6) Uani 1 1 d . . . . .
H62 H 0.3186 0.7571 0.7791 0.062 Uiso 1 1 calc R . . . .
C63 C 0.2435(2) 0.48373(17) 0.54172(5) 0.0460(5) Uani 1 1 d . . . . .
H63 H 0.1964 0.4556 0.5527 0.055 Uiso 1 1 calc R . . . .
C64 C 0.6264(2) 0.97826(19) 0.70022(5) 0.0476(6) Uani 1 1 d . . . . .
H64 H 0.5829 0.9901 0.7140 0.057 Uiso 1 1 calc R . . . .
C65 C 0.3020(2) 1.07639(18) 0.66046(5) 0.0490(6) Uani 1 1 d . . . . .
H65 H 0.2750 1.0768 0.6424 0.059 Uiso 1 1 calc R . . . .
C66 C 0.7584(2) 0.5400(2) 0.72811(5) 0.0507(6) Uani 1 1 d . . . . .
H66 H 0.8051 0.5007 0.7385 0.061 Uiso 1 1 calc R . . . .
C67 C 0.66531(17) 0.41738(16) 0.63781(4) 0.0386(5) Uani 1 1 d . . . . .
H67 H 0.6739 0.4758 0.6298 0.046 Uiso 1 1 calc R . . . .
C68 C 0.6415(2) 0.24624(17) 0.66088(5) 0.0486(6) Uani 1 1 d . . . . .
H68 H 0.6333 0.1876 0.6688 0.058 Uiso 1 1 calc R . . . .
C69 C 0.6182(2) 0.35745(17) 0.56122(5) 0.0511(6) Uani 1 1 d . . . . .
H69 H 0.6469 0.3058 0.5529 0.061 Uiso 1 1 calc R . . . .
C70 C 0.2957(2) 0.89492(17) 0.50905(5) 0.0455(5) Uani 1 1 d . . . . .
H70 H 0.3393 0.9274 0.5221 0.055 Uiso 1 1 calc R . . . .
C71 C 0.5189(2) 0.7959(2) 0.50073(5) 0.0548(7) Uani 1 1 d . . . . .
H71 H 0.4605 0.8129 0.4888 0.066 Uiso 1 1 calc R . . . .
C72 C 0.22040(19) 0.7531(2) 0.49184(5) 0.0460(5) Uani 1 1 d . . . . .
H72 H 0.2131 0.6878 0.4927 0.055 Uiso 1 1 calc R . . . .
C73 C 0.7222(2) 0.3417(2) 0.63037(5) 0.0503(6) Uani 1 1 d . . . . .
H73 H 0.7697 0.3486 0.6172 0.060 Uiso 1 1 calc R . . . .
C74 C 0.3824(2) 1.0761(2) 0.71265(6) 0.0518(6) Uani 1 1 d . . . . .
H74 H 0.4097 1.0763 0.7307 0.062 Uiso 1 1 calc R . . . .
C75 C 0.0438(2) 1.06885(18) 0.64988(5) 0.0481(6) Uani 1 1 d . . . . .
H75 H 0.0685 1.0947 0.6665 0.058 Uiso 1 1 calc R . . . .
C76 C 0.2810(2) 0.43432(17) 0.52151(6) 0.0531(6) Uani 1 1 d . . . . .
H76 H 0.2605 0.3717 0.5187 0.064 Uiso 1 1 calc R . . . .
C77 C -0.0295(2) 0.9947(2) 0.60159(5) 0.0594(7) Uani 1 1 d . . . . .
H77 H -0.0544 0.9696 0.5849 0.071 Uiso 1 1 calc R . . . .
C78 C 0.62379(19) 0.65343(17) 0.69765(5) 0.0467(5) Uani 1 1 d . . . . .
H78 H 0.5781 0.6935 0.6872 0.056 Uiso 1 1 calc R . . . .
C79 C 0.3482(2) 0.47545(19) 0.50541(6) 0.0553(7) Uani 1 1 d . . . . .
H79 H 0.3737 0.4410 0.4915 0.066 Uiso 1 1 calc R . . . .
C80 C 0.3295(2) 0.4458(2) 0.72342(5) 0.0581(7) Uani 1 1 d . . . . .
H80 H 0.3226 0.4595 0.7414 0.070 Uiso 1 1 calc R . . . .
C81 C 0.2400(2) 0.9433(2) 0.48869(5) 0.0595(8) Uani 1 1 d . . . . .
H81 H 0.2470 1.0086 0.4875 0.071 Uiso 1 1 calc R . . . .
C82 C 0.7601(2) 0.6335(2) 0.73279(5) 0.0530(6) Uani 1 1 d . . . . .
H82 H 0.8071 0.6589 0.7464 0.064 Uiso 1 1 calc R . . . .
C83 C -0.0694(2) 1.0773(2) 0.60985(6) 0.0613(8) Uani 1 1 d . . . . .
H83 H -0.1223 1.1086 0.5989 0.074 Uiso 1 1 calc R . . . .
C84 C 0.2668(2) 0.3706(2) 0.68369(6) 0.0607(7) Uani 1 1 d . . . . .
H84 H 0.2172 0.3314 0.6742 0.073 Uiso 1 1 calc R . . . .
C85 C -0.0328(2) 1.1144(2) 0.63382(6) 0.0590(7) Uani 1 1 d . . . . .
H85 H -0.0602 1.1714 0.6394 0.071 Uiso 1 1 calc R . . . .
C86 C 0.6191(2) 0.8115(2) 0.49383(6) 0.0641(8) Uani 1 1 d . . . . .
H86 H 0.6290 0.8392 0.4773 0.077 Uiso 1 1 calc R . . . .
C88 C 0.1447(2) 0.2920(2) 0.60664(6) 0.0567(7) Uani 1 1 d . . . . .
H88A H 0.1156 0.2947 0.6240 0.068 Uiso 1 1 calc R . . . .
H88B H 0.1750 0.2297 0.6047 0.068 Uiso 1 1 calc R . . . .
C89 C 0.1636(2) 0.8028(3) 0.47193(6) 0.0654(8) Uani 1 1 d . . . . .
H89 H 0.1168 0.7712 0.4594 0.079 Uiso 1 1 calc R . . . .
C90 C 0.2579(2) 0.3889(2) 0.70987(6) 0.0587(7) Uani 1 1 d . . . . .
H90 H 0.2026 0.3623 0.7185 0.070 Uiso 1 1 calc R . . . .
C91 C 0.3746(3) 1.1421(2) 0.66966(7) 0.0658(8) Uani 1 1 d . . . . .
H91 H 0.3978 1.1871 0.6579 0.079 Uiso 1 1 calc R . . . .
C92 C 0.4136(2) 1.1424(2) 0.69595(7) 0.0644(8) Uani 1 1 d . . . . .
H92 H 0.4621 1.1887 0.7024 0.077 Uiso 1 1 calc R . . . .
C94 C 0.6930(2) 0.6898(2) 0.71757(6) 0.0596(7) Uani 1 1 d . . . . .
H94 H 0.6938 0.7546 0.7207 0.072 Uiso 1 1 calc R . . . .
C95 C 0.1745(2) 0.8963(3) 0.47021(5) 0.0671(9) Uani 1 1 d . . . . .
H95 H 0.1369 0.9292 0.4562 0.080 Uiso 1 1 calc R . . . .
C97 C -0.0372(3) 0.6191(2) 0.52676(7) 0.0672(8) Uani 1 1 d . . . . .
H97A H -0.1021 0.6501 0.5192 0.081 Uiso 1 1 calc R . . . .
H97B H 0.0045 0.6032 0.5120 0.081 Uiso 1 1 calc R . . . .
C98 C -0.0285(3) 0.4919(3) 0.68696(7) 0.0762(10) Uani 1 1 d . . . . .
H98A H -0.0929 0.5299 0.6864 0.091 Uiso 1 1 calc R . . . .
H98B H -0.0202 0.4595 0.7042 0.091 Uiso 1 1 calc R . . . .
C102 C -0.0402(3) 0.4233(3) 0.66570(8) 0.0833(11) Uani 1 1 d . . . . .
H10A H -0.0507 0.4550 0.6486 0.125 Uiso 1 1 calc GR . . . .
H10B H -0.1009 0.3838 0.6680 0.125 Uiso 1 1 calc GR . . . .
H10C H 0.0232 0.3851 0.6662 0.125 Uiso 1 1 calc GR . . . .
C103 C -0.0652(4) 0.5354(3) 0.53942(9) 0.0986(14) Uani 1 1 d . . . . .
H10D H -0.1069 0.4963 0.5267 0.148 Uiso 1 1 calc GR . . . .
H10E H -0.1065 0.5503 0.5541 0.148 Uiso 1 1 calc GR . . . .
H10F H -0.0015 0.5023 0.5461 0.148 Uiso 1 1 calc GR . . . .
C104 C 0.0583(3) 0.3070(3) 0.58525(9) 0.0843(11) Uani 1 1 d . . . . .
H10G H 0.0868 0.3046 0.5680 0.126 Uiso 1 1 calc GR . . . .
H10H H 0.0263 0.3677 0.5875 0.126 Uiso 1 1 calc GR . . . .
H10I H 0.0052 0.2586 0.5861 0.126 Uiso 1 1 calc GR . . . .
C16 C 0.7044(7) 0.7953(6) 0.61715(19) 0.0337(16) Uani 0.530(15) 1 d . U P A 1
C18 C 0.5798(7) 0.9577(4) 0.60258(15) 0.0280(13) Uani 0.618(12) 1 d . U P A 1
C42 C 0.5650(9) 0.9423(5) 0.57547(16) 0.0348(13) Uani 0.618(12) 1 d . U P A 1
H42 H 0.5667 0.8808 0.5690 0.042 Uiso 0.618(12) 1 calc R . P A 1
C57 C 0.7735(8) 0.8300(7) 0.60037(18) 0.0397(14) Uani 0.530(15) 1 d . U P A 1
H57 H 0.7613 0.8891 0.5925 0.048 Uiso 0.530(15) 1 calc R . P A 1
C59 C 0.5481(8) 1.0140(5) 0.55800(13) 0.0437(13) Uani 0.618(12) 1 d . U P A 1
H59 H 0.5410 1.0022 0.5396 0.052 Uiso 0.618(12) 1 calc R . P A 1
C87 C 0.7242(7) 0.7077(6) 0.6282(2) 0.0446(15) Uani 0.530(15) 1 d . U P A 1
H87 H 0.6765 0.6821 0.6394 0.054 Uiso 0.530(15) 1 calc R . P A 1
C93 C 0.5702(6) 1.0478(4) 0.61146(10) 0.0418(12) Uani 0.618(12) 1 d . U P A 1
H93 H 0.5757 1.0602 0.6299 0.050 Uiso 0.618(12) 1 calc R . P A 1
C96 C 0.5415(6) 1.1030(4) 0.56721(12) 0.0492(13) Uani 0.618(12) 1 d . U P A 1
H96 H 0.5292 1.1527 0.5551 0.059 Uiso 0.618(12) 1 calc R . P A 1
C99 C 0.8611(7) 0.7788(7) 0.59496(17) 0.0507(15) Uani 0.530(15) 1 d . U P A 1
H99 H 0.9087 0.8034 0.5835 0.061 Uiso 0.530(15) 1 calc R . P A 1
C100 C 0.8789(6) 0.6937(6) 0.60594(19) 0.0488(16) Uani 0.530(15) 1 d . U P A 1
H100 H 0.9381 0.6588 0.6018 0.059 Uiso 0.530(15) 1 calc R . P A 1
C101 C 0.8118(7) 0.6577(5) 0.6229(2) 0.0521(15) Uani 0.530(15) 1 d . U P A 1
H101 H 0.8256 0.5991 0.6310 0.063 Uiso 0.530(15) 1 calc R . P A 1
C105 C 0.5525(7) 1.1199(3) 0.59356(10) 0.0526(14) Uani 0.618(12) 1 d . U P A 1
H105 H 0.5481 1.1816 0.5998 0.063 Uiso 0.618(12) 1 calc R . P A 1
C107 C 0.6077(10) 1.1157(5) 0.59033(15) 0.0531(18) Uani 0.382(12) 1 d . U P A 2
H107 H 0.6250 1.1781 0.5947 0.064 Uiso 0.382(12) 1 calc R . P A 2
C108 C 0.6125(9) 1.0488(6) 0.61002(13) 0.0397(17) Uani 0.382(12) 1 d G U P A 2
H108 H 0.6331 1.0655 0.6278 0.048 Uiso 0.382(12) 1 calc R . P A 2
C109 C 0.5872(12) 0.9575(5) 0.6037(2) 0.029(2) Uani 0.382(12) 1 d G U P A 2
C110 C 0.5571(15) 0.9331(6) 0.5777(2) 0.035(2) Uani 0.382(12) 1 d G U P A 2
H110 H 0.5398 0.8707 0.5733 0.042 Uiso 0.382(12) 1 calc R . P A 2
C111 C 0.5523(12) 1.0000(7) 0.55797(17) 0.044(2) Uani 0.382(12) 1 d G U P A 2
H111 H 0.5317 0.9834 0.5402 0.053 Uiso 0.382(12) 1 calc R . P A 2
C112 C 0.5776(9) 1.0913(6) 0.56430(13) 0.0490(19) Uani 0.382(12) 1 d G U P A 2
H112 H 0.5743 1.1370 0.5508 0.059 Uiso 0.382(12) 1 calc R . P A 2
C113 C 0.7203(6) 0.7160(6) 0.63638(18) 0.0415(17) Uani 0.470(15) 1 d . U P A 2
H113 H 0.6744 0.7060 0.6497 0.050 Uiso 0.470(15) 1 calc R . P A 2
C114 C 0.8035(6) 0.6559(5) 0.6339(2) 0.0508(17) Uani 0.470(15) 1 d G U P A 2
H114 H 0.8145 0.6048 0.6456 0.061 Uiso 0.470(15) 1 calc R . P A 2
C115 C 0.8707(6) 0.6705(5) 0.61441(19) 0.0490(18) Uani 0.470(15) 1 d G U P A 2
H115 H 0.9275 0.6295 0.6127 0.059 Uiso 0.470(15) 1 calc R . P A 2
C116 C 0.8547(7) 0.7453(7) 0.59734(15) 0.0502(17) Uani 0.470(15) 1 d G U P A 2
H116 H 0.9006 0.7553 0.5840 0.060 Uiso 0.470(15) 1 calc R . P A 2
C117 C 0.7715(8) 0.8054(6) 0.59979(17) 0.0416(19) Uani 0.470(15) 1 d G U P A 2
H117 H 0.7605 0.8565 0.5881 0.050 Uiso 0.470(15) 1 calc R . P A 2
C118 C 0.7043(7) 0.7908(6) 0.61931(19) 0.0335(18) Uani 0.470(15) 1 d G U P A 2
F1 F 0.25509(11) 0.56253(10) 0.62004(3) 0.0516(3) Uani 1 1 d . . . . .
F2 F 0.14633(12) 0.65675(11) 0.64011(3) 0.0530(4) Uani 1 1 d . . . . .
F3 F 0.14403(15) 0.65859(12) 0.59587(3) 0.0622(4) Uani 1 1 d . . . . .
F4 F 0.08227(13) 0.53427(12) 0.61646(5) 0.0763(6) Uani 1 1 d . . . . .
B1 B 0.15701(18) 0.60326(17) 0.61805(5) 0.0336(5) Uani 1 1 d . . . . .
O4 O -0.0154(2) 0.6547(2) 0.77152(5) 0.0819(7) Uani 1 1 d . . . . .
H4A H 0.0195 0.6399 0.7590 0.123 Uiso 1 1 calc GR . . . .
C106 C 0.0416(3) 0.7167(3) 0.78783(7) 0.0774(9) Uani 1 1 d . . . . .
H10J H 0.0700 0.7653 0.7771 0.116 Uiso 1 1 calc GR . . . .
H10K H 0.0993 0.6841 0.7979 0.116 Uiso 1 1 calc GR . . . .
H10L H -0.0042 0.7445 0.8000 0.116 Uiso 1 1 calc GR . . . .


_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 2.4618(3) . ?
Cu1 Cu3 2.4759(3) . ?
Cu1 Cu4 2.4553(3) . ?
Cu1 P2 2.2535(5) . ?
Cu1 C1 2.0939(18) . ?
Cu1 C4 2.0761(18) . ?
Cu1 C7 2.0511(17) . ?
Cu2 P1 2.2458(5) . ?
Cu2 C1 2.0443(17) . ?
Cu2 C3 2.1293(18) . ?
Cu2 C4 2.1123(17) . ?
Cu3 P4 2.2376(5) . ?
Cu3 C4 2.0256(17) . ?
Cu3 C5 2.1709(18) . ?
Cu3 C7 2.1170(18) . ?
Cu4 P3 2.2356(5) . ?
Cu4 C1 2.1091(17) . ?
Cu4 C7 2.0457(18) . ?
Cu4 C22 2.1415(17) . ?
P1 C10 1.817(2) . ?
P1 C13 1.830(2) . ?
P1 C40 1.826(2) . ?
P2 C6 1.8261(19) . ?
P2 C16 1.831(7) . ?
P2 C18 1.836(5) . ?
P2 C109 1.797(7) . ?
P2 C118 1.832(6) . ?
P3 C8 1.824(2) . ?
P3 C21 1.827(2) . ?
P3 C35 1.829(2) . ?
P4 C17 1.829(2) . ?
P4 C31 1.821(2) . ?
P4 C33 1.825(2) . ?
O1 C28 1.231(3) . ?
O2 C20 1.218(3) . ?
O3 C50 1.216(3) . ?
N1 H1 0.8800 . ?
N1 C12 1.408(3) . ?
N1 C20 1.375(3) . ?
N2 H2 0.8800 . ?
N2 C11 1.399(3) . ?
N2 C50 1.387(3) . ?
N3 H3 0.8800 . ?
N3 C14 1.394(3) . ?
N3 C28 1.371(3) . ?
N4 H4 0.8800 . ?
N4 C20 1.351(3) . ?
N4 C97 1.443(3) . ?
N5 H5 0.8800 . ?
N5 C28 1.349(3) . ?
N5 C98 1.445(3) . ?
N6 H6 0.8800 . ?
N6 C50 1.348(3) . ?
N6 C88 1.455(3) . ?
C1 C22 1.243(3) . ?
C2 C3 1.449(2) . ?
C2 C12 1.407(3) . ?
C2 C19 1.402(3) . ?
C3 C4 1.243(3) . ?
C5 C7 1.245(3) . ?
C5 C9 1.439(2) . ?
C6 C24 1.390(3) . ?
C6 C38 1.394(3) . ?
C8 C36 1.382(3) . ?
C8 C47 1.389(3) . ?
C9 C14 1.408(3) . ?
C9 C26 1.398(3) . ?
C10 C23 1.385(3) . ?
C10 C37 1.392(3) . ?
C11 C34 1.407(3) . ?
C11 C39 1.402(3) . ?
C12 C15 1.400(3) . ?
C13 C25 1.387(3) . ?
C13 C71 1.388(3) . ?
C14 C32 1.400(3) . ?
C15 H15 0.9500 . ?
C15 C45 1.382(3) . ?
C17 C27 1.392(3) . ?
C17 C30 1.393(3) . ?
C19 H19 0.9500 . ?
C19 C49 1.386(3) . ?
C21 C41 1.393(3) . ?
C21 C78 1.386(3) . ?
C22 C34 1.444(2) . ?
C23 H23 0.9500 . ?
C23 C63 1.386(3) . ?
C24 H24 0.9500 . ?
C24 C64 1.393(3) . ?
C25 H25 0.9500 . ?
C25 C46 1.382(3) . ?
C26 H26 0.9500 . ?
C26 C52 1.390(3) . ?
C27 H27 0.9500 . ?
C27 C60 1.384(3) . ?
C29 H29 0.9500 . ?
C29 C34 1.397(3) . ?
C29 C56 1.389(3) . ?
C30 H30 0.9500 . ?
C30 C44 1.381(3) . ?
C31 C48 1.393(3) . ?
C31 C65 1.396(3) . ?
C32 H32 0.9500 . ?
C32 C62 1.379(4) . ?
C33 C54 1.386(3) . ?
C33 C75 1.396(3) . ?
C35 C53 1.393(3) . ?
C35 C67 1.388(3) . ?
C36 H36 0.9500 . ?
C36 C80 1.391(4) . ?
C37 H37 0.9500 . ?
C37 C79 1.389(4) . ?
C38 H38 0.9500 . ?
C38 C58 1.383(3) . ?
C39 H39 0.9500 . ?
C39 C69 1.377(4) . ?
C40 C70 1.392(3) . ?
C40 C72 1.387(3) . ?
C41 H41 0.9500 . ?
C41 C66 1.385(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.381(4) . ?
C43 C60 1.384(4) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C45 C49 1.388(3) . ?
C46 H46 0.9500 . ?
C46 C55 1.375(3) . ?
C47 H47 0.9500 . ?
C47 C84 1.387(4) . ?
C48 H48 0.9500 . ?
C48 C74 1.389(3) . ?
C49 H49 0.9500 . ?
C51 H51 0.9500 . ?
C51 C58 1.373(4) . ?
C51 C64 1.378(4) . ?
C52 H52 0.9500 . ?
C52 C62 1.374(4) . ?
C53 H53 0.9500 . ?
C53 C68 1.387(3) . ?
C54 H54 0.9500 . ?
C54 C77 1.390(3) . ?
C55 H55 0.9500 . ?
C55 C86 1.376(4) . ?
C56 H56 0.9500 . ?
C56 C69 1.379(4) . ?
C58 H58 0.9500 . ?
C60 H60 0.9500 . ?
C61 H61 0.9500 . ?
C61 C68 1.375(4) . ?
C61 C73 1.378(4) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C63 C76 1.375(4) . ?
C64 H64 0.9500 . ?
C65 H65 0.9500 . ?
C65 C91 1.380(4) . ?
C66 H66 0.9500 . ?
C66 C82 1.372(4) . ?
C67 H67 0.9500 . ?
C67 C73 1.387(3) . ?
C68 H68 0.9500 . ?
C69 H69 0.9500 . ?
C70 H70 0.9500 . ?
C70 C81 1.391(3) . ?
C71 H71 0.9500 . ?
C71 C86 1.382(4) . ?
C72 H72 0.9500 . ?
C72 C89 1.391(4) . ?
C73 H73 0.9500 . ?
C74 H74 0.9500 . ?
C74 C92 1.366(4) . ?
C75 H75 0.9500 . ?
C75 C85 1.384(4) . ?
C76 H76 0.9500 . ?
C76 C79 1.378(4) . ?
C77 H77 0.9500 . ?
C77 C83 1.379(5) . ?
C78 H78 0.9500 . ?
C78 C94 1.386(4) . ?
C79 H79 0.9500 . ?
C80 H80 0.9500 . ?
C80 C90 1.370(4) . ?
C81 H81 0.9500 . ?
C81 C95 1.380(5) . ?
C82 H82 0.9500 . ?
C82 C94 1.370(4) . ?
C83 H83 0.9500 . ?
C83 C85 1.375(5) . ?
C84 H84 0.9500 . ?
C84 C90 1.373(4) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C88 C104 1.494(5) . ?
C89 H89 0.9500 . ?
C89 C95 1.363(5) . ?
C90 H90 0.9500 . ?
C91 H91 0.9500 . ?
C91 C92 1.384(5) . ?
C92 H92 0.9500 . ?
C94 H94 0.9500 . ?
C95 H95 0.9500 . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C97 C103 1.432(5) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C98 C102 1.465(5) . ?
C102 H10A 0.9800 . ?
C102 H10B 0.9800 . ?
C102 H10C 0.9800 . ?
C103 H10D 0.9800 . ?
C103 H10E 0.9800 . ?
C103 H10F 0.9800 . ?
C104 H10G 0.9800 . ?
C104 H10H 0.9800 . ?
C104 H10I 0.9800 . ?
C16 C57 1.381(8) . ?
C16 C87 1.399(7) . ?
C18 C42 1.393(5) . ?
C18 C93 1.389(6) . ?
C42 H42 0.9500 . ?
C42 C59 1.369(7) . ?
C57 H57 0.9500 . ?
C57 C99 1.393(8) . ?
C59 H59 0.9500 . ?
C59 C96 1.375(8) . ?
C87 H87 0.9500 . ?
C87 C101 1.382(9) . ?
C93 H93 0.9500 . ?
C93 C105 1.389(6) . ?
C96 H96 0.9500 . ?
C96 C105 1.358(7) . ?
C99 H99 0.9500 . ?
C99 C100 1.362(9) . ?
C100 H100 0.9500 . ?
C100 C101 1.377(9) . ?
C101 H101 0.9500 . ?
C105 H105 0.9500 . ?
C107 H107 0.9500 . ?
C107 C108 1.3900 . ?
C107 C112 1.3900 . ?
C108 H108 0.9500 . ?
C108 C109 1.3900 . ?
C109 C110 1.3900 . ?
C110 H110 0.9500 . ?
C110 C111 1.3900 . ?
C111 H111 0.9500 . ?
C111 C112 1.3900 . ?
C112 H112 0.9500 . ?
C113 H113 0.9500 . ?
C113 C114 1.3900 . ?
C113 C118 1.3900 . ?
C114 H114 0.9500 . ?
C114 C115 1.3900 . ?
C115 H115 0.9500 . ?
C115 C116 1.3900 . ?
C116 H116 0.9500 . ?
C116 C117 1.3900 . ?
C117 H117 0.9500 . ?
C117 C118 1.3900 . ?
F1 B1 1.383(3) . ?
F2 B1 1.381(3) . ?
F3 B1 1.381(3) . ?
F4 B1 1.380(3) . ?
O4 H4A 0.8400 . ?
O4 C106 1.382(4) . ?
C106 H10J 0.9800 . ?
C106 H10K 0.9800 . ?
C106 H10L 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu2 Cu1 Cu3 100.277(12) . . ?
Cu4 Cu1 Cu2 102.575(12) . . ?
Cu4 Cu1 Cu3 100.436(12) . . ?
P2 Cu1 Cu2 109.634(16) . . ?
P2 Cu1 Cu3 126.118(17) . . ?
P2 Cu1 Cu4 114.689(16) . . ?
C1 Cu1 Cu2 52.57(5) . . ?
C1 Cu1 Cu3 124.93(5) . . ?
C1 Cu1 Cu4 54.54(5) . . ?
C1 Cu1 P2 108.80(5) . . ?
C4 Cu1 Cu2 54.69(5) . . ?
C4 Cu1 Cu3 51.94(5) . . ?
C4 Cu1 Cu4 129.29(5) . . ?
C4 Cu1 P2 115.70(5) . . ?
C4 Cu1 C1 102.99(7) . . ?
C7 Cu1 Cu2 131.12(5) . . ?
C7 Cu1 Cu3 54.79(5) . . ?
C7 Cu1 Cu4 53.08(5) . . ?
C7 Cu1 P2 118.98(5) . . ?
C7 Cu1 C1 104.00(7) . . ?
C7 Cu1 C4 104.65(7) . . ?
P1 Cu2 Cu1 153.071(18) . . ?
C1 Cu2 Cu1 54.43(5) . . ?
C1 Cu2 P1 105.43(5) . . ?
C1 Cu2 C3 137.51(7) . . ?
C1 Cu2 C4 103.45(7) . . ?
C3 Cu2 Cu1 85.75(5) . . ?
C3 Cu2 P1 116.97(5) . . ?
C4 Cu2 Cu1 53.32(5) . . ?
C4 Cu2 P1 151.04(5) . . ?
C4 Cu2 C3 34.08(7) . . ?
P4 Cu3 Cu1 151.368(19) . . ?
C4 Cu3 Cu1 53.81(5) . . ?
C4 Cu3 P4 111.10(5) . . ?
C4 Cu3 C5 137.36(7) . . ?
C4 Cu3 C7 104.08(7) . . ?
C5 Cu3 Cu1 83.93(5) . . ?
C5 Cu3 P4 109.42(5) . . ?
C7 Cu3 Cu1 52.34(5) . . ?
C7 Cu3 P4 142.72(5) . . ?
C7 Cu3 C5 33.72(7) . . ?
P3 Cu4 Cu1 148.768(18) . . ?
C1 Cu4 Cu1 53.97(5) . . ?
C1 Cu4 P3 151.14(5) . . ?
C1 Cu4 C22 34.00(7) . . ?
C7 Cu4 Cu1 53.28(5) . . ?
C7 Cu4 P3 104.87(5) . . ?
C7 Cu4 C1 103.65(7) . . ?
C7 Cu4 C22 137.49(7) . . ?
C22 Cu4 Cu1 87.00(5) . . ?
C22 Cu4 P3 117.64(5) . . ?
C10 P1 Cu2 109.17(6) . . ?
C10 P1 C13 105.38(9) . . ?
C10 P1 C40 104.17(10) . . ?
C13 P1 Cu2 112.87(6) . . ?
C40 P1 Cu2 121.58(7) . . ?
C40 P1 C13 102.25(9) . . ?
C6 P2 Cu1 121.77(7) . . ?
C6 P2 C16 101.7(3) . . ?
C6 P2 C18 104.1(2) . . ?
C6 P2 C118 99.8(4) . . ?
C16 P2 Cu1 112.7(3) . . ?
C16 P2 C18 104.4(4) . . ?
C18 P2 Cu1 110.4(3) . . ?
C109 P2 Cu1 113.5(4) . . ?
C109 P2 C6 102.0(4) . . ?
C109 P2 C118 106.7(6) . . ?
C118 P2 Cu1 111.4(4) . . ?
C8 P3 Cu4 111.38(6) . . ?
C8 P3 C21 104.22(9) . . ?
C8 P3 C35 103.55(9) . . ?
C21 P3 Cu4 113.13(7) . . ?
C21 P3 C35 102.31(9) . . ?
C35 P3 Cu4 120.56(6) . . ?
C17 P4 Cu3 121.42(7) . . ?
C31 P4 Cu3 102.80(6) . . ?
C31 P4 C17 107.90(9) . . ?
C31 P4 C33 102.84(10) . . ?
C33 P4 Cu3 120.35(7) . . ?
C33 P4 C17 99.80(9) . . ?
C12 N1 H1 116.2 . . ?
C20 N1 H1 116.2 . . ?
C20 N1 C12 127.61(17) . . ?
C11 N2 H2 116.4 . . ?
C50 N2 H2 116.4 . . ?
C50 N2 C11 127.20(18) . . ?
C14 N3 H3 116.1 . . ?
C28 N3 H3 116.1 . . ?
C28 N3 C14 127.81(17) . . ?
C20 N4 H4 119.1 . . ?
C20 N4 C97 121.8(2) . . ?
C97 N4 H4 119.1 . . ?
C28 N5 H5 119.0 . . ?
C28 N5 C98 122.0(2) . . ?
C98 N5 H5 119.0 . . ?
C50 N6 H6 119.0 . . ?
C50 N6 C88 122.1(2) . . ?
C88 N6 H6 119.0 . . ?
Cu1 C1 Cu4 71.49(5) . . ?
Cu2 C1 Cu1 73.00(6) . . ?
Cu2 C1 Cu4 134.97(9) . . ?
C22 C1 Cu1 142.60(14) . . ?
C22 C1 Cu2 144.34(14) . . ?
C22 C1 Cu4 74.43(11) . . ?
C12 C2 C3 121.26(17) . . ?
C19 C2 C3 118.95(18) . . ?
C19 C2 C12 119.77(17) . . ?
C2 C3 Cu2 126.52(13) . . ?
C4 C3 Cu2 72.21(11) . . ?
C4 C3 C2 161.11(18) . . ?
Cu1 C4 Cu2 71.99(6) . . ?
Cu3 C4 Cu1 74.25(6) . . ?
Cu3 C4 Cu2 132.68(9) . . ?
C3 C4 Cu1 140.11(14) . . ?
C3 C4 Cu2 73.71(11) . . ?
C3 C4 Cu3 145.61(15) . . ?
C7 C5 Cu3 70.76(11) . . ?
C7 C5 C9 160.98(19) . . ?
C9 C5 Cu3 127.69(13) . . ?
C24 C6 P2 119.62(15) . . ?
C24 C6 C38 119.09(19) . . ?
C38 C6 P2 121.28(16) . . ?
Cu1 C7 Cu3 72.86(6) . . ?
Cu4 C7 Cu1 73.64(6) . . ?
Cu4 C7 Cu3 131.11(9) . . ?
C5 C7 Cu1 140.70(15) . . ?
C5 C7 Cu3 75.52(12) . . ?
C5 C7 Cu4 145.63(15) . . ?
C36 C8 P3 123.30(17) . . ?
C36 C8 C47 118.9(2) . . ?
C47 C8 P3 117.75(16) . . ?
C14 C9 C5 121.38(18) . . ?
C26 C9 C5 119.22(18) . . ?
C26 C9 C14 119.36(18) . . ?
C23 C10 P1 117.68(15) . . ?
C23 C10 C37 119.2(2) . . ?
C37 C10 P1 123.03(17) . . ?
N2 C11 C34 117.92(17) . . ?
N2 C11 C39 123.0(2) . . ?
C39 C11 C34 119.1(2) . . ?
C2 C12 N1 117.54(16) . . ?
C15 C12 N1 123.40(19) . . ?
C15 C12 C2 119.04(19) . . ?
C25 C13 P1 118.75(15) . . ?
C25 C13 C71 118.0(2) . . ?
C71 C13 P1 123.23(17) . . ?
N3 C14 C9 117.58(16) . . ?
N3 C14 C32 123.93(19) . . ?
C32 C14 C9 118.5(2) . . ?
C12 C15 H15 119.9 . . ?
C45 C15 C12 120.3(2) . . ?
C45 C15 H15 119.9 . . ?
C27 C17 P4 116.20(15) . . ?
C27 C17 C30 119.06(19) . . ?
C30 C17 P4 124.44(16) . . ?
C2 C19 H19 119.8 . . ?
C49 C19 C2 120.4(2) . . ?
C49 C19 H19 119.8 . . ?
O2 C20 N1 124.1(2) . . ?
O2 C20 N4 122.2(2) . . ?
N4 C20 N1 113.73(18) . . ?
C41 C21 P3 121.37(17) . . ?
C78 C21 P3 120.19(16) . . ?
C78 C21 C41 118.4(2) . . ?
C1 C22 Cu4 71.57(11) . . ?
C1 C22 C34 160.00(18) . . ?
C34 C22 Cu4 128.35(13) . . ?
C10 C23 H23 119.7 . . ?
C10 C23 C63 120.7(2) . . ?
C63 C23 H23 119.7 . . ?
C6 C24 H24 120.2 . . ?
C6 C24 C64 119.6(2) . . ?
C64 C24 H24 120.2 . . ?
C13 C25 H25 119.6 . . ?
C46 C25 C13 120.7(2) . . ?
C46 C25 H25 119.6 . . ?
C9 C26 H26 119.4 . . ?
C52 C26 C9 121.2(2) . . ?
C52 C26 H26 119.4 . . ?
C17 C27 H27 119.8 . . ?
C60 C27 C17 120.4(2) . . ?
C60 C27 H27 119.8 . . ?
O1 C28 N3 123.8(2) . . ?
O1 C28 N5 122.3(2) . . ?
N5 C28 N3 113.87(19) . . ?
C34 C29 H29 119.4 . . ?
C56 C29 H29 119.4 . . ?
C56 C29 C34 121.2(2) . . ?
C17 C30 H30 119.9 . . ?
C44 C30 C17 120.2(2) . . ?
C44 C30 H30 119.9 . . ?
C48 C31 P4 122.35(17) . . ?
C48 C31 C65 118.8(2) . . ?
C65 C31 P4 118.63(18) . . ?
C14 C32 H32 119.6 . . ?
C62 C32 C14 120.8(2) . . ?
C62 C32 H32 119.6 . . ?
C54 C33 P4 120.09(17) . . ?
C54 C33 C75 118.9(2) . . ?
C75 C33 P4 120.76(18) . . ?
C11 C34 C22 121.93(18) . . ?
C29 C34 C11 119.10(18) . . ?
C29 C34 C22 118.96(18) . . ?
C53 C35 P3 122.88(16) . . ?
C67 C35 P3 118.15(16) . . ?
C67 C35 C53 118.9(2) . . ?
C8 C36 H36 120.1 . . ?
C8 C36 C80 119.9(2) . . ?
C80 C36 H36 120.1 . . ?
C10 C37 H37 120.2 . . ?
C79 C37 C10 119.6(2) . . ?
C79 C37 H37 120.2 . . ?
C6 C38 H38 119.7 . . ?
C58 C38 C6 120.6(2) . . ?
C58 C38 H38 119.7 . . ?
C11 C39 H39 119.9 . . ?
C69 C39 C11 120.2(2) . . ?
C69 C39 H39 119.9 . . ?
C70 C40 P1 118.05(18) . . ?
C72 C40 P1 122.72(18) . . ?
C72 C40 C70 119.2(2) . . ?
C21 C41 H41 119.9 . . ?
C66 C41 C21 120.3(2) . . ?
C66 C41 H41 119.9 . . ?
C44 C43 H43 120.1 . . ?
C44 C43 C60 119.9(2) . . ?
C60 C43 H43 120.1 . . ?
C30 C44 C43 120.4(2) . . ?
C30 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
C15 C45 H45 119.5 . . ?
C15 C45 C49 120.99(19) . . ?
C49 C45 H45 119.5 . . ?
C25 C46 H46 119.7 . . ?
C55 C46 C25 120.7(2) . . ?
C55 C46 H46 119.7 . . ?
C8 C47 H47 119.8 . . ?
C84 C47 C8 120.5(2) . . ?
C84 C47 H47 119.8 . . ?
C31 C48 H48 120.1 . . ?
C74 C48 C31 119.9(2) . . ?
C74 C48 H48 120.1 . . ?
C19 C49 C45 119.5(2) . . ?
C19 C49 H49 120.2 . . ?
C45 C49 H49 120.2 . . ?
O3 C50 N2 123.8(2) . . ?
O3 C50 N6 122.5(2) . . ?
N6 C50 N2 113.7(2) . . ?
C58 C51 H51 120.0 . . ?
C58 C51 C64 119.9(2) . . ?
C64 C51 H51 120.0 . . ?
C26 C52 H52 120.6 . . ?
C62 C52 C26 118.9(2) . . ?
C62 C52 H52 120.6 . . ?
C35 C53 H53 119.8 . . ?
C68 C53 C35 120.5(2) . . ?
C68 C53 H53 119.8 . . ?
C33 C54 H54 119.8 . . ?
C33 C54 C77 120.3(3) . . ?
C77 C54 H54 119.8 . . ?
C46 C55 H55 120.4 . . ?
C46 C55 C86 119.2(2) . . ?
C86 C55 H55 120.4 . . ?
C29 C56 H56 120.5 . . ?
C69 C56 C29 119.0(2) . . ?
C69 C56 H56 120.5 . . ?
C38 C58 H58 119.9 . . ?
C51 C58 C38 120.1(2) . . ?
C51 C58 H58 119.9 . . ?
C27 C60 C43 120.0(2) . . ?
C27 C60 H60 120.0 . . ?
C43 C60 H60 120.0 . . ?
C68 C61 H61 120.0 . . ?
C68 C61 C73 120.0(2) . . ?
C73 C61 H61 120.0 . . ?
C32 C62 H62 119.4 . . ?
C52 C62 C32 121.3(2) . . ?
C52 C62 H62 119.4 . . ?
C23 C63 H63 120.1 . . ?
C76 C63 C23 119.8(2) . . ?
C76 C63 H63 120.1 . . ?
C24 C64 H64 119.7 . . ?
C51 C64 C24 120.7(2) . . ?
C51 C64 H64 119.7 . . ?
C31 C65 H65 119.8 . . ?
C91 C65 C31 120.5(3) . . ?
C91 C65 H65 119.8 . . ?
C41 C66 H66 119.6 . . ?
C82 C66 C41 120.8(2) . . ?
C82 C66 H66 119.6 . . ?
C35 C67 H67 119.9 . . ?
C73 C67 C35 120.1(2) . . ?
C73 C67 H67 119.9 . . ?
C53 C68 H68 120.0 . . ?
C61 C68 C53 120.1(2) . . ?
C61 C68 H68 120.0 . . ?
C39 C69 C56 121.3(2) . . ?
C39 C69 H69 119.4 . . ?
C56 C69 H69 119.4 . . ?
C40 C70 H70 119.9 . . ?
C81 C70 C40 120.2(3) . . ?
C81 C70 H70 119.9 . . ?
C13 C71 H71 119.5 . . ?
C86 C71 C13 121.1(2) . . ?
C86 C71 H71 119.5 . . ?
C40 C72 H72 120.1 . . ?
C40 C72 C89 119.9(3) . . ?
C89 C72 H72 120.1 . . ?
C61 C73 C67 120.4(2) . . ?
C61 C73 H73 119.8 . . ?
C67 C73 H73 119.8 . . ?
C48 C74 H74 119.6 . . ?
C92 C74 C48 120.8(3) . . ?
C92 C74 H74 119.6 . . ?
C33 C75 H75 119.8 . . ?
C85 C75 C33 120.3(3) . . ?
C85 C75 H75 119.8 . . ?
C63 C76 H76 119.9 . . ?
C63 C76 C79 120.1(2) . . ?
C79 C76 H76 119.9 . . ?
C54 C77 H77 120.0 . . ?
C83 C77 C54 120.0(3) . . ?
C83 C77 H77 120.0 . . ?
C21 C78 H78 119.8 . . ?
C94 C78 C21 120.4(2) . . ?
C94 C78 H78 119.8 . . ?
C37 C79 H79 119.8 . . ?
C76 C79 C37 120.5(2) . . ?
C76 C79 H79 119.8 . . ?
C36 C80 H80 119.5 . . ?
C90 C80 C36 121.0(3) . . ?
C90 C80 H80 119.5 . . ?
C70 C81 H81 120.1 . . ?
C95 C81 C70 119.8(3) . . ?
C95 C81 H81 120.1 . . ?
C66 C82 H82 120.4 . . ?
C94 C82 C66 119.2(2) . . ?
C94 C82 H82 120.4 . . ?
C77 C83 H83 119.9 . . ?
C85 C83 C77 120.2(2) . . ?
C85 C83 H83 119.9 . . ?
C47 C84 H84 119.9 . . ?
C90 C84 C47 120.2(3) . . ?
C90 C84 H84 119.9 . . ?
C75 C85 H85 119.9 . . ?
C83 C85 C75 120.2(3) . . ?
C83 C85 H85 119.9 . . ?
C55 C86 C71 120.3(2) . . ?
C55 C86 H86 119.8 . . ?
C71 C86 H86 119.8 . . ?
N6 C88 H88A 109.2 . . ?
N6 C88 H88B 109.2 . . ?
N6 C88 C104 111.9(2) . . ?
H88A C88 H88B 107.9 . . ?
C104 C88 H88A 109.2 . . ?
C104 C88 H88B 109.2 . . ?
C72 C89 H89 119.7 . . ?
C95 C89 C72 120.6(3) . . ?
C95 C89 H89 119.7 . . ?
C80 C90 C84 119.5(2) . . ?
C80 C90 H90 120.3 . . ?
C84 C90 H90 120.3 . . ?
C65 C91 H91 119.9 . . ?
C65 C91 C92 120.2(3) . . ?
C92 C91 H91 119.9 . . ?
C74 C92 C91 119.9(3) . . ?
C74 C92 H92 120.1 . . ?
C91 C92 H92 120.1 . . ?
C78 C94 H94 119.6 . . ?
C82 C94 C78 120.9(3) . . ?
C82 C94 H94 119.6 . . ?
C81 C95 H95 119.8 . . ?
C89 C95 C81 120.3(2) . . ?
C89 C95 H95 119.8 . . ?
N4 C97 H97A 108.7 . . ?
N4 C97 H97B 108.7 . . ?
H97A C97 H97B 107.6 . . ?
C103 C97 N4 114.2(3) . . ?
C103 C97 H97A 108.7 . . ?
C103 C97 H97B 108.7 . . ?
N5 C98 H98A 109.2 . . ?
N5 C98 H98B 109.2 . . ?
N5 C98 C102 112.0(3) . . ?
H98A C98 H98B 107.9 . . ?
C102 C98 H98A 109.2 . . ?
C102 C98 H98B 109.2 . . ?
C98 C102 H10A 109.5 . . ?
C98 C102 H10B 109.5 . . ?
C98 C102 H10C 109.5 . . ?
H10A C102 H10B 109.5 . . ?
H10A C102 H10C 109.5 . . ?
H10B C102 H10C 109.5 . . ?
C97 C103 H10D 109.5 . . ?
C97 C103 H10E 109.5 . . ?
C97 C103 H10F 109.5 . . ?
H10D C103 H10E 109.5 . . ?
H10D C103 H10F 109.5 . . ?
H10E C103 H10F 109.5 . . ?
C88 C104 H10G 109.5 . . ?
C88 C104 H10H 109.5 . . ?
C88 C104 H10I 109.5 . . ?
H10G C104 H10H 109.5 . . ?
H10G C104 H10I 109.5 . . ?
H10H C104 H10I 109.5 . . ?
C57 C16 P2 122.0(6) . . ?
C57 C16 C87 118.3(5) . . ?
C87 C16 P2 119.6(7) . . ?
C42 C18 P2 122.4(5) . . ?
C93 C18 P2 119.4(5) . . ?
C93 C18 C42 117.6(4) . . ?
C18 C42 H42 119.3 . . ?
C59 C42 C18 121.4(4) . . ?
C59 C42 H42 119.3 . . ?
C16 C57 H57 119.9 . . ?
C16 C57 C99 120.2(6) . . ?
C99 C57 H57 119.9 . . ?
C42 C59 H59 120.1 . . ?
C42 C59 C96 119.9(4) . . ?
C96 C59 H59 120.1 . . ?
C16 C87 H87 119.5 . . ?
C101 C87 C16 121.1(6) . . ?
C101 C87 H87 119.5 . . ?
C18 C93 H93 119.8 . . ?
C18 C93 C105 120.3(4) . . ?
C105 C93 H93 119.8 . . ?
C59 C96 H96 119.9 . . ?
C105 C96 C59 120.1(4) . . ?
C105 C96 H96 119.9 . . ?
C57 C99 H99 119.8 . . ?
C100 C99 C57 120.5(6) . . ?
C100 C99 H99 119.8 . . ?
C99 C100 H100 119.7 . . ?
C99 C100 C101 120.5(5) . . ?
C101 C100 H100 119.7 . . ?
C87 C101 H101 120.3 . . ?
C100 C101 C87 119.3(6) . . ?
C100 C101 H101 120.3 . . ?
C93 C105 H105 119.7 . . ?
C96 C105 C93 120.5(4) . . ?
C96 C105 H105 119.7 . . ?
C108 C107 H107 120.0 . . ?
C108 C107 C112 120.0 . . ?
C112 C107 H107 120.0 . . ?
C107 C108 H108 120.0 . . ?
C109 C108 C107 120.0 . . ?
C109 C108 H108 120.0 . . ?
C108 C109 P2 125.4(6) . . ?
C110 C109 P2 114.6(6) . . ?
C110 C109 C108 120.0 . . ?
C109 C110 H110 120.0 . . ?
C109 C110 C111 120.0 . . ?
C111 C110 H110 120.0 . . ?
C110 C111 H111 120.0 . . ?
C112 C111 C110 120.0 . . ?
C112 C111 H111 120.0 . . ?
C107 C112 H112 120.0 . . ?
C111 C112 C107 120.0 . . ?
C111 C112 H112 120.0 . . ?
C114 C113 H113 120.0 . . ?
C114 C113 C118 120.0 . . ?
C118 C113 H113 120.0 . . ?
C113 C114 H114 120.0 . . ?
C115 C114 C113 120.0 . . ?
C115 C114 H114 120.0 . . ?
C114 C115 H115 120.0 . . ?
C114 C115 C116 120.0 . . ?
C116 C115 H115 120.0 . . ?
C115 C116 H116 120.0 . . ?
C117 C116 C115 120.0 . . ?
C117 C116 H116 120.0 . . ?
C116 C117 H117 120.0 . . ?
C118 C117 C116 120.0 . . ?
C118 C117 H117 120.0 . . ?
C113 C118 P2 112.8(5) . . ?
C117 C118 P2 127.2(5) . . ?
C117 C118 C113 120.0 . . ?
F2 B1 F1 109.72(19) . . ?
F2 B1 F3 109.06(19) . . ?
F3 B1 F1 110.23(19) . . ?
F4 B1 F1 108.50(19) . . ?
F4 B1 F2 109.4(2) . . ?
F4 B1 F3 109.9(2) . . ?
C106 O4 H4A 109.5 . . ?
O4 C106 H10J 109.5 . . ?
O4 C106 H10K 109.5 . . ?
O4 C106 H10L 109.5 . . ?
H10J C106 H10K 109.5 . . ?
H10J C106 H10L 109.5 . . ?
H10K C106 H10L 109.5 . . ?

_olex2_submission_original_sample_id Cu4-BF4
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.887
_oxdiff_exptl_absorpt_empirical_full_min 0.444
####################################################################### 
# 
# 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_Cu4-HCOO
_database_code_depnum_ccdc_archive 'CCDC 2505116'
loop_
_audit_author_name
_audit_author_address
'Si Li'
;ZhengZhou University
China
;
_audit_update_record             
;
2026-03-13 deposited with the CCDC.	2026-03-18 downloaded from the CCDC.
;
_audit_creation_date             2026-03-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        Cu4-HCOO
_chemical_formula_moiety         
'2(C105 H93 Cu4 N6 O3 P4), 3(C H4 O), 2(C H O2), 1(H2 O), 3[CH3OH]'
_chemical_formula_sum            'C218 H214 Cu8 N12 O17 P8'
_chemical_formula_weight         4030.08
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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                   14.8024(2)
_cell_length_b                   20.9403(3)
_cell_length_c                   31.9803(4)
_cell_angle_alpha                91.7990(10)
_cell_angle_beta                 90.0840(10)
_cell_angle_gamma                94.3670(10)
_cell_volume                     9879.1(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    61634
_cell_measurement_temperature    200
_cell_measurement_theta_max      77.2260
_cell_measurement_theta_min      2.1650
_shelx_estimated_absorpt_T_max   0.904
_shelx_estimated_absorpt_T_min   0.747
_exptl_absorpt_coefficient_mu    2.061
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75025
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.92a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     ?
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             4188
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0554
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            136916
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.384
_diffrn_reflns_theta_min         2.117
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -63.00  22.00   0.50    0.29    --  -45.07  70.00 -75.00  170
  2  ω    -67.00 -24.00   0.50    0.80    --  -97.00  57.00-150.00   86
  3  ω    -76.00 -50.00   0.50    0.80    --  -97.00  70.00 -75.00   52
  4  ω    -69.00 -24.00   0.50    0.80    --  -97.00  57.00  30.00   90
  5  ω    -51.00 -24.00   0.50    0.80    --  -97.00  57.00  90.00   54
  6  ω    -69.00 -24.00   0.50    0.80    --  -97.00  57.00 120.00   90
  7  ω   -108.00 -81.00   0.50    0.80    --  -97.00 109.00  53.09   54
  8  ω    -67.00 -27.00   0.50    0.80    --  -97.00 109.00  53.09   80
  9  ω    -90.00 -23.00   0.50    0.29    --  -45.07 125.00  60.00  134
 10  ω   -150.00 -91.00   0.50    0.80    --  -97.00 -99.00  90.00  118
 11  ω   -137.00-111.00   0.50    0.80    --  -97.00 -99.00 -60.00   52
 12  ω   -137.00 -83.00   0.50    0.80    --  -97.00-125.00-120.00  108
 13  ω   -168.00 -92.00   0.50    0.80    --  -97.00 -99.00-150.00  152
 14  ω   -170.00 -84.00   0.50    0.80    --  -97.00 -38.00-120.00  172
 15  ω   -109.00 -26.00   0.50    0.29    --  -45.07 -70.00 152.00  166
 16  ω   -150.00 -77.00   0.50    0.80    --  -97.00 -70.00 152.00  146
 17  ω    -14.00  17.00   0.50    0.29    --   45.07 -19.00 -90.00   62
 18  ω      2.00  28.00   0.50    0.29    --   45.07 -70.00 152.00   52
 19  ω    -25.00  20.00   0.50    0.29    --   45.07 -19.00-150.00   90
 20  ω     41.00  82.00   0.50    0.80    --  106.74 -70.00 152.00   82
 21  ω    -28.00  40.00   0.50    0.29    --   45.07 -38.00 150.00  136
 22  ω     88.00 128.00   0.50    0.80    --  106.74 125.00  30.00   80
 23  ω     81.00 106.00   0.50    0.80    --  106.74 -99.00 150.00   50
 24  ω     37.00  63.00   0.50    0.80    --  106.74-125.00  90.00   52
 25  ω     61.00  94.00   0.50    0.80    --  106.74-125.00  30.00   66
 26  ω     38.00 112.00   0.50    0.80    --  106.74-125.00 -30.00  148
 27  ω     48.00 112.00   0.50    0.80    --  106.74-125.00 -60.00  128
 28  ω     39.00 112.00   0.50    0.80    --  106.74-125.00-120.00  146
 29  ω     46.00  72.00   0.50    0.80    --  106.74-125.00-180.00   52
 30  ω     77.00 110.00   0.50    0.80    --  106.74-125.00-180.00   66
 31  ω     39.00 112.00   0.50    0.80    --  106.74-125.00   0.00  146
 32  ω     49.00 112.00   0.50    0.80    --  106.74-125.00  60.00  126
 33  ω     40.00 103.00   0.50    0.80    --  106.74-125.00 150.00  126
 34  ω     44.00  69.00   0.50    0.80    --  106.74 -99.00 150.00   50
 35  ω     38.00 103.00   0.50    0.80    --  106.74 -99.00  60.00  130
 36  ω     37.00  77.00   0.50    0.80    --  106.74 -99.00-120.00   80
 37  ω    100.00 160.00   0.50    0.80    --  106.74  19.00 -90.00  120
 38  ω     91.00 169.00   0.50    0.80    --  106.74  70.00 -75.00  156
 39  ω    129.00 154.00   0.50    0.80    --  106.74  57.00   0.00   50
 40  ω    141.00 167.00   0.50    0.80    --  106.74  19.00   0.00   52
 41  ω    110.00 135.00   0.50    0.80    --  106.74  19.00   0.00   50
 42  ω     27.00  91.00   0.50    0.29    --   45.07  70.00 -75.00  128
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0209598000
_diffrn_orient_matrix_UB_12      0.0533030000
_diffrn_orient_matrix_UB_13      -0.0298667000
_diffrn_orient_matrix_UB_21      0.0894067000
_diffrn_orient_matrix_UB_22      -0.0088475000
_diffrn_orient_matrix_UB_23      -0.0233157000
_diffrn_orient_matrix_UB_31      -0.0496214000
_diffrn_orient_matrix_UB_32      -0.0502980000
_diffrn_orient_matrix_UB_33      -0.0297865000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                34289
_reflns_number_total             40190
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/2 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.963
_refine_diff_density_min         -0.788
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2774
_refine_ls_number_reflns         40190
_refine_ls_number_restraints     1739
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0591
_refine_ls_restrained_S_all      1.066
_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)+(0.0617P)²+17.9839P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1496
_refine_ls_wR_factor_ref         0.1585
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups, All O(H) groups, All O(H,H)
  groups
2. Restrained distances
 C251-C252
 1.5 with sigma of 0.01
 C119-C118
 1.5 with sigma of 0.01
 C243-C240
 1.53 with sigma of 0.01
 C261-C260
 1.5 with sigma of 0.01
 C263-O6
 1.25 with sigma of 0.01
 O8-C238 \\sim O15-C259
 with sigma of 0.01
 N14-C126 \\sim N8-C83 \\sim N8-C85 \\sim N14-C120 \\sim N13-C120 \\sim N12-C85
\\sim N12-C98 \\sim N13-C119
 with sigma of 0.01
 N11-C241 \\sim N16-C251 \\sim N11-C239 \\sim N16-C250 \\sim N15-C250 \\sim
N7-C239 \\sim N15-C171 ~
 N7-C171
 with sigma of 0.01
 N11-C242 \\sim N16-C252
 with sigma of 0.01
 N5-C259 \\sim N5-C238 \\sim N10-C238 \\sim N17-C259 \\sim N17-C260 \\sim
N10-C240
 with sigma of 0.01
 O11-C265 \\sim O16-C265
 with sigma of 0.01
 O17-C266 \\sim C266-O12
 with sigma of 0.01
 O6-C263 \\sim C263-O7
 with sigma of 0.01
3. Rigid bond restraints
 O7, C263
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O6, C263
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C232 \\sim C233 \\sim C234 \\sim C235 \\sim C236 \\sim C237 \\sim C244 \\sim
C245 \\sim C246 \\sim C247 \\sim C248 \\sim C249: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
C73 \\sim C74 \\sim C75 \\sim C76 \\sim C77 \\sim C78 \\sim C106 \\sim C107
\\sim C108 \\sim C109 \\sim C110 \\sim C111: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C112 \\sim C113 \\sim C114 \\sim C115 \\sim C116 \\sim C117 \\sim C133 \\sim
C134 \\sim C135 \\sim C136 \\sim C137 \\sim C138: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
C98 \\sim C99 \\sim C118 \\sim C119: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C80 \\sim C83 \\sim C87 \\sim C89 \\sim C90 \\sim C91 \\sim C121 \\sim C122
\\sim C123 \\sim C124 \\sim C125 \\sim C126: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
N8 \\sim N12 \\sim N13 \\sim N14: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C241 \\sim C242 \\sim C251 \\sim C252: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
N7 \\sim N11 \\sim N15 \\sim N16: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C226 \\sim C227 \\sim C228 \\sim C229 \\sim C230 \\sim C231 \\sim C253 \\sim
C254 \\sim C255 \\sim C256 \\sim C257 \\sim C258: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
C238 \\sim C240 \\sim C243 \\sim C259 \\sim C260 \\sim C261: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
N5 \\sim N10 \\sim N17: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C79 \\sim C81 \\sim C82 \\sim C84 \\sim C86 \\sim C88 \\sim C127 \\sim C128
\\sim C129 \\sim C130 \\sim C131 \\sim C132: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C20 \\sim C50 \\sim C55 \\sim C56 \\sim C61 \\sim C63: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
C4 \\sim C25 \\sim C26 \\sim C29 \\sim C53 \\sim C54: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
C165 \\sim C170 \\sim C208 \\sim C213 \\sim C221 \\sim C223: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C65 \\sim C66 \\sim C67 \\sim C68 \\sim C69 \\sim C70: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
O12 \\sim O17 \\sim O18 \\sim O19: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C65 \\sim C66 \\sim C67 \\sim C68 \\sim C69 \\sim C70 \\sim C268 \\sim C269
\\sim C270 \\sim C271 \\sim C272 \\sim C273: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
O6 \\sim O7 \\sim C263: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002 within 2A
O20 \\sim O13: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
Uanis(O14) \\sim Ueq, Uanis(O9) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C120) \\sim Ueq, Uanis(C85) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C238) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O8) \\sim Ueq, Uanis(O15) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(N12) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C267) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C240) \\sim Ueq, Uanis(C260) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(N9) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O20) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O17) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O6) \\sim Ueq, Uanis(O7) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
5. Others
 Sof(C100)=Sof(C101)=Sof(H101)=Sof(C102)=Sof(H102)=Sof(C103)=Sof(H103)=
 Sof(C104)=Sof(H104)=Sof(C105)=Sof(H105)=1-FVAR(1)
 Sof(C92)=Sof(H92)=Sof(C93)=Sof(H93)=Sof(C94)=Sof(H94)=Sof(C95)=Sof(C96)=
 Sof(H96)=Sof(C97)=Sof(H97)=FVAR(1)
 Sof(C244)=Sof(C245)=Sof(H245)=Sof(C246)=Sof(H246)=Sof(C247)=Sof(H247)=
 Sof(C248)=Sof(H248)=Sof(C249)=Sof(H249)=1-FVAR(2)
 Sof(C232)=Sof(C233)=Sof(H233)=Sof(C234)=Sof(H234)=Sof(C235)=Sof(H235)=
 Sof(C236)=Sof(H236)=Sof(C237)=Sof(H237)=FVAR(2)
 Sof(C106)=Sof(C107)=Sof(H107)=Sof(C108)=Sof(H108)=Sof(C109)=Sof(H109)=
 Sof(C110)=Sof(H110)=Sof(C111)=Sof(H111)=1-FVAR(3)
 Sof(C73)=Sof(C74)=Sof(H74)=Sof(C75)=Sof(H75)=Sof(C76)=Sof(H76)=Sof(C77)=
 Sof(H77)=Sof(C78)=Sof(H78)=FVAR(3)
 Sof(C133)=Sof(H133)=Sof(C134)=Sof(H134)=Sof(C135)=Sof(H135)=Sof(C136)=
 Sof(H136)=Sof(C137)=Sof(C138)=Sof(H138)=1-FVAR(4)
 Sof(C112)=Sof(H112)=Sof(C113)=Sof(H113)=Sof(C114)=Sof(H114)=Sof(C115)=
 Sof(H115)=Sof(C116)=Sof(C117)=Sof(H117)=FVAR(4)
 Sof(O14)=Sof(N13)=Sof(H13)=Sof(N14)=Sof(H14)=Sof(C118)=Sof(H11A)=Sof(H11B)=
 Sof(H11C)=Sof(C119)=Sof(H11D)=Sof(H11E)=Sof(C120)=Sof(C121)=Sof(C122)=
 Sof(H122)=Sof(C123)=Sof(H123)=Sof(C124)=Sof(H124)=Sof(C125)=Sof(H125)=
 Sof(C126)=1-FVAR(5)
 Sof(O9)=Sof(N8)=Sof(H8)=Sof(N12)=Sof(H12A)=Sof(C80)=Sof(C83)=Sof(C85)=
 Sof(C87)=Sof(H87)=Sof(C89)=Sof(H89)=Sof(C90)=Sof(H90)=Sof(C91)=Sof(H91)=
 Sof(C98)=Sof(H98A)=Sof(H98B)=Sof(C99)=Sof(H99A)=Sof(H99B)=Sof(H99C)=FVAR(5)
 Sof(N15)=Sof(H15)=Sof(N16)=Sof(H16)=Sof(C250)=Sof(C251)=Sof(H25A)=Sof(H25B)=
 Sof(C252)=Sof(H25C)=Sof(H25D)=Sof(H25E)=1-FVAR(6)
 Sof(N7)=Sof(H7)=Sof(N11)=Sof(H11)=Sof(C239)=Sof(C241)=Sof(H24C)=Sof(H24D)=
 Sof(C242)=Sof(H24E)=Sof(H24F)=Sof(H24G)=FVAR(6)
 Sof(C253)=Sof(C254)=Sof(H254)=Sof(C255)=Sof(H255)=Sof(C256)=Sof(H256)=
 Sof(C257)=Sof(H257)=Sof(C258)=Sof(H258)=1-FVAR(7)
 Sof(C226)=Sof(C227)=Sof(H227)=Sof(C228)=Sof(H228)=Sof(C229)=Sof(H229)=
 Sof(C230)=Sof(H230)=Sof(C231)=Sof(H231)=FVAR(7)
 Sof(H5B)=Sof(O15)=Sof(N17)=Sof(H17)=Sof(C259)=Sof(C260)=Sof(H26A)=Sof(H26B)=
 Sof(C261)=Sof(H26C)=Sof(H26D)=Sof(H26E)=1-FVAR(8)
 Sof(H5A)=Sof(O8)=Sof(N10)=Sof(H10)=Sof(C238)=Sof(C240)=Sof(H24A)=Sof(H24B)=
 Sof(C243)=Sof(H24H)=Sof(H24I)=Sof(H24J)=FVAR(8)
 Sof(C127)=Sof(C128)=Sof(H128)=Sof(C129)=Sof(H129)=Sof(C130)=Sof(H130)=
 Sof(C131)=Sof(H131)=Sof(C132)=Sof(H132)=1-FVAR(9)
 Sof(C79)=Sof(C81)=Sof(H81)=Sof(C82)=Sof(H82)=Sof(C84)=Sof(H84)=Sof(C86)=
 Sof(H86)=Sof(C88)=Sof(H88)=FVAR(9)
 Sof(H26I)=Sof(H26J)=Sof(H26K)=Sof(O11)=Sof(H11F)=1-FVAR(10)
 Sof(H26F)=Sof(H26G)=Sof(H26H)=Sof(O16)=Sof(H16A)=FVAR(10)
 Sof(O13)=Sof(H13A)=Sof(H13B)=1-FVAR(11)
 Sof(O20)=Sof(H20A)=Sof(H20B)=FVAR(11)
 Sof(C268)=Sof(H268)=Sof(C269)=Sof(H269)=Sof(C270)=Sof(H270)=Sof(C271)=
 Sof(C272)=Sof(H272)=Sof(C273)=Sof(H273)=1-FVAR(12)
 Sof(C65)=Sof(H65)=Sof(C66)=Sof(C67)=Sof(H67)=Sof(C68)=Sof(H68)=Sof(C69)=
 Sof(H69)=Sof(C70)=Sof(H70)=FVAR(12)
 Fixed Sof: O12(0.7) O17(0.7) C266(0.7) H266(0.7) O18(0.3) O19(0.3) C267(0.3)
 H267(0.3)
6.a Everything fixed:
 H10A, H16A, O20, H20A, H20B, O13, H13A, H13B
6.b Riding coordinates:
 C265(H26I,H26J,H26K), C265(H26F,H26G,H26H)
6.c Secondary CH2 refined with riding coordinates:
 C62(H62A,H62B), C71(H71A,H71B), C98(H98A,H98B), C119(H11D,H11E), C224(H22A,
 H22B), C240(H24A,H24B), C241(H24C,H24D), C251(H25A,H25B), C260(H26A,H26B)
6.d Aromatic/amide H refined with riding coordinates:
 N2(H2), N3(H3), N4(H4), N6(H6), C5(H5), C6(H6A), C12(H12), C18(H18), C22(H22),
  C23(H23), C24(H24), C25(H25), C26(H26), C28(H28), C29(H29), C30(H30),
 C31(H31), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38),
  C39(H39), C40(H40), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46),
 C47(H47), C48(H48), C49(H49), C50(H50), C51(H51), C52(H52), C53(H53), C54(H54),
  C55(H55), C56(H56), C57(H57), C58(H58), C59(H59), C60(H60), C61(H61),
 C63(H63), N8(H8), N12(H12A), C65(H65), C67(H67), C68(H68), C69(H69), C70(H70),
 C74(H74), C75(H75), C76(H76), C77(H77), C78(H78), C81(H81), C82(H82), C84(H84),
  C86(H86), C87(H87), C88(H88), C89(H89), C90(H90), C91(H91), C92(H92),
 C93(H93), C94(H94), C96(H96), C97(H97), N13(H13), N14(H14), C101(H101),
 C102(H102), C103(H103), C104(H104), C105(H105), C107(H107), C108(H108),
 C109(H109), C110(H110), C111(H111), C112(H112), C113(H113), C114(H114),
 C115(H115), C117(H117), C122(H122), C123(H123), C124(H124), C125(H125),
 C128(H128), C129(H129), C130(H130), C131(H131), C132(H132), C268(H268),
 C269(H269), C270(H270), C272(H272), C273(H273), C133(H133), C134(H134),
 C135(H135), C136(H136), C138(H138), N1(H1), N5(H5A), N5(H5B), N9(H9),
 C156(H156), C157(H157), C158(H158), C160(H160), C161(H161), C162(H162),
 C163(H163), C165(H165), C166(H166), C168(H168), C169(H169), C172(H172),
 C173(H173), C174(H174), C175(H175), C176(H176), C177(H177), C178(H178),
 C180(H180), C181(H181), C182(H182), C183(H183), C184(H184), C185(H185),
 C186(H186), C187(H187), C188(H188), C189(H189), C190(H190), C191(H191),
 C192(H192), C193(H193), C194(H194), C195(H195), C196(H196), C197(H197),
 C198(H198), C199(H199), C200(H200), C201(H201), C202(H202), C203(H203),
 C204(H204), C205(H205), C206(H206), C207(H207), C208(H208), C209(H209),
 C210(H210), C211(H211), C212(H212), C213(H213), C214(H214), C215(H215),
 C216(H216), C217(H217), C218(H218), C219(H219), C220(H220), C221(H221),
 C222(H222), C223(H223), N7(H7), N10(H10), N11(H11), C227(H227), C228(H228),
 C229(H229), C230(H230), C231(H231), C233(H233), C234(H234), C235(H235),
 C236(H236), C237(H237), N15(H15), N16(H16), N17(H17), C245(H245), C246(H246),
 C247(H247), C248(H248), C249(H249), C254(H254), C255(H255), C256(H256),
 C257(H257), C258(H258), C263(H263), C266(H266), C267(H267)
6.e Fitted hexagon refined as free rotating group:
 C65(C66,C67,C68,C69,C70), C73(C74,C75,C76,C77,C78), C92(C93,C94,C95,C96,C97),
 C100(C101,C102,C103,C104,C105), C106(C107,C108,C109,C110,C111), C112(C113,C114,
 C115,C116,C117), C121(C122,C123,C124,C125,C126), C127(C128,C129,C130,C131,
 C132), C268(C269,C270,C271,C272,C273), C133(C134,C135,C136,C137,C138),
 C226(C227,C228,C229,C230,C231), C232(C233,C234,C235,C236,C237), C244(C245,C246,
 C247,C248,C249), C253(C254,C255,C256,C257,C258)
6.f Idealised Me refined as rotating group:
 C64(H64A,H64B,H64C), C72(H72A,H72B,H72C), C99(H99A,H99B,H99C), C118(H11A,H11B,
 H11C), C225(H22C,H22D,H22E), C242(H24E,H24F,H24G), C243(H24H,H24I,H24J),
 C252(H25C,H25D,H25E), C261(H26C,H26D,H26E), C262(H26L,H26M,H26N), C264(H26O,
 H26P,H26Q)
6.g Idealised tetrahedral OH refined as rotating group:
 O5(H5C), O11(H11F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.13026(3) 0.20095(2) 0.61309(2) 0.02962(10) Uani 1 1 d . . . . .
Cu3 Cu 0.21254(3) 0.21435(2) 0.68052(2) 0.03328(10) Uani 1 1 d . . . . .
Cu4 Cu 0.10755(3) 0.31371(2) 0.60013(2) 0.03704(11) Uani 1 1 d . . . . .
Cu5 Cu 0.25476(3) 0.18053(2) 0.56384(2) 0.03430(11) Uani 1 1 d . . . . .
P1 P 0.00358(5) 0.13447(4) 0.60723(3) 0.03361(17) Uani 1 1 d . . . . .
P2 P 0.34350(5) 0.10793(4) 0.53595(3) 0.03351(17) Uani 1 1 d . . . . .
P3 P 0.19713(6) 0.22426(4) 0.74980(3) 0.03739(18) Uani 1 1 d . . . . .
P6 P 0.05832(6) 0.38927(4) 0.56045(3) 0.03874(19) Uani 1 1 d . . . . .
O2 O 0.2184(3) 0.55023(14) 0.66501(12) 0.0723(9) Uani 1 1 d . . . . .
O3 O 0.4701(3) 0.34963(18) 0.45775(12) 0.0837(11) Uani 1 1 d . . . . .
N2 N 0.1935(3) 0.44175(15) 0.67147(11) 0.0540(8) Uani 1 1 d . . . . .
H2 H 0.2166 0.4050 0.6657 0.065 Uiso 1 1 calc R U . . .
N3 N 0.3586(2) 0.29684(16) 0.49588(11) 0.0534(8) Uani 1 1 d . . . . .
H3 H 0.3447 0.2843 0.5212 0.064 Uiso 1 1 calc R U . . .
N4 N 0.3213(3) 0.48380(19) 0.63997(15) 0.0718(11) Uani 1 1 d . . . . .
H4 H 0.3390 0.4446 0.6400 0.086 Uiso 1 1 calc R U . . .
N6 N 0.4911(3) 0.3364(2) 0.52681(16) 0.0790(13) Uani 1 1 d . . . . .
H6 H 0.4667 0.3226 0.5503 0.095 Uiso 1 1 calc R U . . .
C1 C 0.1584(2) 0.24967(14) 0.55858(10) 0.0320(6) Uani 1 1 d . . . . .
C2 C -0.0281(2) 0.11281(15) 0.55329(11) 0.0376(7) Uani 1 1 d . . . . .
C3 C 0.2521(2) 0.16391(15) 0.62682(10) 0.0337(6) Uani 1 1 d . . . . .
C4 C 0.3241(2) 0.07395(16) 0.48284(10) 0.0366(7) Uani 1 1 d . U . . .
C5 C 0.2633(3) 0.01058(17) 0.58337(12) 0.0437(8) Uani 1 1 d . . . . .
H5 H 0.2094 0.0316 0.5795 0.052 Uiso 1 1 calc R U . . .
C6 C 0.0410(2) 0.10123(18) 0.52538(12) 0.0437(8) Uani 1 1 d . . . . .
H6A H 0.1021 0.1056 0.5347 0.052 Uiso 1 1 calc R U . . .
C7 C 0.3444(2) 0.03657(16) 0.56720(10) 0.0374(7) Uani 1 1 d . . . . .
C8 C 0.1425(2) 0.41566(15) 0.52165(11) 0.0394(7) Uani 1 1 d . . . . .
C9 C 0.1906(2) 0.24621(15) 0.52314(10) 0.0341(7) Uani 1 1 d . . . . .
C10 C 0.1227(2) 0.27391(15) 0.65831(9) 0.0327(6) Uani 1 1 d . . . . .
C11 C 0.0905(2) 0.32580(16) 0.66625(10) 0.0397(7) Uani 1 1 d . . . . .
C12 C 0.1255(3) 0.41097(17) 0.47913(11) 0.0416(8) Uani 1 1 d . . . . .
H12 H 0.0672 0.3955 0.4691 0.050 Uiso 1 1 calc R U . . .
C13 C 0.0572(3) 0.37964(18) 0.68906(11) 0.0451(8) Uani 1 1 d . . . . .
C14 C -0.0412(2) 0.35974(17) 0.53007(11) 0.0422(8) Uani 1 1 d . . . . .
C15 C 0.4619(2) 0.13923(16) 0.53586(11) 0.0393(7) Uani 1 1 d . . . . .
C16 C 0.3025(2) 0.14895(18) 0.65513(11) 0.0407(7) Uani 1 1 d . . . . .
C17 C 0.2075(2) 0.25601(16) 0.47922(10) 0.0387(7) Uani 1 1 d . . . . .
C18 C 0.4226(3) 0.00551(18) 0.57390(12) 0.0462(8) Uani 1 1 d . . . . .
H18 H 0.4789 0.0228 0.5633 0.055 Uiso 1 1 calc R U . . .
C19 C 0.2920(3) 0.28158(17) 0.46526(12) 0.0460(8) Uani 1 1 d . . . . .
C20 C -0.0991(2) 0.16558(18) 0.62898(11) 0.0420(7) Uani 1 1 d . U . . .
C21 C 0.1099(3) 0.43847(18) 0.69192(12) 0.0502(9) Uani 1 1 d . . . . .
C22 C 0.1387(3) 0.2392(2) 0.44980(12) 0.0518(9) Uani 1 1 d . . . . .
H22 H 0.0812 0.2222 0.4591 0.062 Uiso 1 1 calc R U . . .
C23 C -0.1174(3) 0.1061(2) 0.53848(12) 0.0486(9) Uani 1 1 d . . . . .
H23 H -0.1657 0.1138 0.5571 0.058 Uiso 1 1 calc R U . . .
C24 C -0.0509(3) 0.29569(18) 0.51749(13) 0.0500(9) Uani 1 1 d . . . . .
H24 H -0.0069 0.2678 0.5257 0.060 Uiso 1 1 calc R U . . .
C25 C 0.3422(3) 0.01174(18) 0.47135(12) 0.0465(8) Uani 1 1 d . U . . .
H25 H 0.3632 -0.0157 0.4917 0.056 Uiso 1 1 calc R U . . .
C26 C 0.3299(3) -0.01045(19) 0.43041(13) 0.0506(9) Uani 1 1 d . U . . .
H26 H 0.3431 -0.0530 0.4229 0.061 Uiso 1 1 calc R U . . .
C27 C 0.2440(3) 0.49605(19) 0.65927(14) 0.0575(10) Uani 1 1 d . . . . .
C28 C 0.2602(3) -0.04585(19) 0.60507(13) 0.0533(9) Uani 1 1 d . . . . .
H28 H 0.2042 -0.0635 0.6157 0.064 Uiso 1 1 calc R U . . .
C29 C 0.2988(3) 0.0282(2) 0.40052(13) 0.0560(10) Uani 1 1 d . U . . .
H29 H 0.2915 0.0131 0.3723 0.067 Uiso 1 1 calc R U . . .
C30 C 0.2774(3) 0.4516(2) 0.46521(15) 0.0600(11) Uani 1 1 d . . . . .
H30 H 0.3235 0.4638 0.4458 0.072 Uiso 1 1 calc R U . . .
C31 C 0.3381(3) -0.07644(19) 0.61125(13) 0.0571(10) Uani 1 1 d . . . . .
H31 H 0.3358 -0.1152 0.6260 0.069 Uiso 1 1 calc R U . . .
C32 C 0.5161(3) 0.1406(2) 0.50073(14) 0.0572(10) Uani 1 1 d . . . . .
H32 H 0.4921 0.1244 0.4746 0.069 Uiso 1 1 calc R U . . .
C33 C 0.2283(3) 0.4383(2) 0.53571(14) 0.0577(10) Uani 1 1 d . . . . .
H33 H 0.2413 0.4413 0.5648 0.069 Uiso 1 1 calc R U . . .
C34 C 0.3063(3) 0.2886(2) 0.42246(14) 0.0615(12) Uani 1 1 d . . . . .
H34 H 0.3636 0.3053 0.4127 0.074 Uiso 1 1 calc R U . . .
C35 C 0.4984(3) 0.1639(2) 0.57335(14) 0.0546(10) Uani 1 1 d . . . . .
H35 H 0.4618 0.1637 0.5977 0.066 Uiso 1 1 calc R U . . .
C36 C -0.0259(3) 0.3736(2) 0.70965(13) 0.0574(10) Uani 1 1 d . . . . .
H36 H -0.0623 0.3343 0.7074 0.069 Uiso 1 1 calc R U . . .
C37 C 0.1532(4) 0.2469(2) 0.40745(13) 0.0627(12) Uani 1 1 d . . . . .
H37 H 0.1062 0.2356 0.3877 0.075 Uiso 1 1 calc R U . . .
C38 C -0.1237(3) 0.2718(2) 0.49309(16) 0.0630(11) Uani 1 1 d . . . . .
H38 H -0.1290 0.2279 0.4844 0.076 Uiso 1 1 calc R U . . .
C39 C -0.1075(3) 0.39972(19) 0.51827(15) 0.0549(10) Uani 1 1 d . . . . .
H39 H -0.1024 0.4437 0.5268 0.066 Uiso 1 1 calc R U . . .
C40 C 0.0219(3) 0.0834(2) 0.48416(13) 0.0530(9) Uani 1 1 d . . . . .
H40 H 0.0698 0.0756 0.4654 0.064 Uiso 1 1 calc R U . . .
C41 C 0.4430(3) 0.3289(2) 0.49174(16) 0.0593(11) Uani 1 1 d . . . . .
C42 C 0.0786(4) 0.4890(2) 0.71594(14) 0.0636(12) Uani 1 1 d . . . . .
H42 H 0.1140 0.5287 0.7185 0.076 Uiso 1 1 calc R U . . .
C43 C 0.2376(4) 0.2715(2) 0.39438(14) 0.0685(13) Uani 1 1 d . . . . .
H43 H 0.2483 0.2766 0.3654 0.082 Uiso 1 1 calc R U . . .
C44 C 0.4190(3) -0.0507(2) 0.59598(13) 0.0570(10) Uani 1 1 d . . . . .
H44 H 0.4729 -0.0714 0.6006 0.068 Uiso 1 1 calc R U . . .
C45 C -0.1364(3) 0.0887(2) 0.49746(14) 0.0586(11) Uani 1 1 d . . . . .
H45 H -0.1974 0.0849 0.4879 0.070 Uiso 1 1 calc R U . . .
C46 C -0.1889(3) 0.3117(2) 0.48140(17) 0.0681(13) Uani 1 1 d . . . . .
H46 H -0.2390 0.2954 0.4647 0.082 Uiso 1 1 calc R U . . .
C47 C 0.1938(3) 0.4289(2) 0.45108(13) 0.0527(9) Uani 1 1 d . . . . .
H47 H 0.1820 0.4253 0.4218 0.063 Uiso 1 1 calc R U . . .
C48 C 0.2953(3) 0.4567(2) 0.50700(17) 0.0666(12) Uani 1 1 d . . . . .
H48 H 0.3536 0.4730 0.5166 0.080 Uiso 1 1 calc R U . . .
C49 C -0.0672(3) 0.0768(2) 0.47002(13) 0.0532(10) Uani 1 1 d . . . . .
H49 H -0.0804 0.0641 0.4417 0.064 Uiso 1 1 calc R U . . .
C50 C -0.1142(3) 0.2288(2) 0.62344(17) 0.0641(11) Uani 1 1 d . U . . .
H50 H -0.0718 0.2550 0.6081 0.077 Uiso 1 1 calc R U . . .
C51 C -0.1805(3) 0.3753(2) 0.49418(18) 0.0694(13) Uani 1 1 d . . . . .
H51 H -0.2255 0.4027 0.4863 0.083 Uiso 1 1 calc R U . . .
C52 C 0.5878(3) 0.1888(2) 0.57569(17) 0.0661(12) Uani 1 1 d . . . . .
H52 H 0.6125 0.2055 0.6016 0.079 Uiso 1 1 calc R U . . .
C53 C 0.2904(4) 0.1114(2) 0.45253(13) 0.0657(12) Uani 1 1 d . U . . .
H53 H 0.2753 0.1536 0.4598 0.079 Uiso 1 1 calc R U . . .
C54 C 0.2785(4) 0.0885(2) 0.41201(14) 0.0761(14) Uani 1 1 d . U . . .
H54 H 0.2557 0.1153 0.3917 0.091 Uiso 1 1 calc R U . . .
C55 C -0.1902(3) 0.2545(3) 0.6399(2) 0.0767(14) Uani 1 1 d . U . . .
H55 H -0.2000 0.2981 0.6354 0.092 Uiso 1 1 calc R U . . .
C56 C -0.1625(3) 0.1288(3) 0.65065(17) 0.0751(14) Uani 1 1 d . U . . .
H56 H -0.1536 0.0851 0.6549 0.090 Uiso 1 1 calc R U . . .
C57 C 0.6408(3) 0.1893(2) 0.54032(19) 0.0689(13) Uani 1 1 d . . . . .
H57 H 0.7021 0.2063 0.5418 0.083 Uiso 1 1 calc R U . . .
C58 C -0.0558(4) 0.4244(3) 0.73332(15) 0.0702(14) Uani 1 1 d . . . . .
H58 H -0.1120 0.4197 0.7476 0.084 Uiso 1 1 calc R U . . .
C59 C 0.6055(3) 0.1655(3) 0.50343(18) 0.0721(13) Uani 1 1 d . . . . .
H59 H 0.6424 0.1659 0.4791 0.087 Uiso 1 1 calc R U . . .
C60 C -0.0039(4) 0.4812(2) 0.73595(15) 0.0719(14) Uani 1 1 d . . . . .
H60 H -0.0250 0.5161 0.7519 0.086 Uiso 1 1 calc R U . . .
C61 C -0.2507(3) 0.2183(3) 0.66231(17) 0.0782(14) Uani 1 1 d . U . . .
H61 H -0.3007 0.2370 0.6751 0.094 Uiso 1 1 calc R U . . .
C62 C 0.5818(4) 0.3665(4) 0.5278(2) 0.101(2) Uani 1 1 d . . . . .
H62A H 0.5817 0.4092 0.5154 0.122 Uiso 1 1 calc R U . . .
H62B H 0.6213 0.3404 0.5104 0.122 Uiso 1 1 calc R U . . .
C63 C -0.2395(4) 0.1545(4) 0.6664(2) 0.0945(17) Uani 1 1 d . U . . .
H63 H -0.2844 0.1279 0.6800 0.113 Uiso 1 1 calc R U . . .
C64 C 0.6193(4) 0.3739(3) 0.5701(3) 0.105(2) Uani 1 1 d . . . . .
H64A H 0.6808 0.3948 0.5691 0.157 Uiso 1 1 calc R U . . .
H64B H 0.6213 0.3317 0.5823 0.157 Uiso 1 1 calc R U . . .
H64C H 0.5811 0.4003 0.5874 0.157 Uiso 1 1 calc R U . . .
C71 C 0.3781(4) 0.5343(3) 0.6184(2) 0.0950(19) Uani 1 1 d . . . . .
H71A H 0.3404 0.5549 0.5979 0.114 Uiso 1 1 calc R U . . .
H71B H 0.4013 0.5676 0.6392 0.114 Uiso 1 1 calc R U . . .
C72 C 0.4542(5) 0.5081(4) 0.5968(2) 0.101(2) Uani 1 1 d . . . . .
H72A H 0.4317 0.4734 0.5774 0.151 Uiso 1 1 calc R U . . .
H72B H 0.4948 0.4913 0.6174 0.151 Uiso 1 1 calc R U . . .
H72C H 0.4874 0.5419 0.5813 0.151 Uiso 1 1 calc R U . . .
O9 O 0.5762(14) 0.2747(7) 0.7264(7) 0.093(5) Uani 0.441(10) 1 d . U P A 1
N8 N 0.4570(12) 0.2331(6) 0.6859(6) 0.059(3) Uani 0.441(10) 1 d D U P A 1
H8 H 0.4158 0.2447 0.6684 0.070 Uiso 0.441(10) 1 calc R U P A 1
N12 N 0.5019(12) 0.3411(7) 0.6840(6) 0.094(4) Uani 0.441(10) 1 d D U P A 1
H12A H 0.4567 0.3444 0.6665 0.113 Uiso 0.441(10) 1 calc R U P A 1
C65 C 0.1557(4) 0.3219(3) 0.8082(2) 0.0674(17) Uani 0.685(12) 1 d G U P B 1
H65 H 0.1179 0.2897 0.8213 0.081 Uiso 0.685(12) 1 calc R U P B 1
C66 C 0.2023(4) 0.30706(19) 0.77193(19) 0.0489(14) Uani 0.685(12) 1 d G U P B 1
C67 C 0.2576(5) 0.3542(3) 0.75286(17) 0.0568(16) Uani 0.685(12) 1 d G U P B 1
H67 H 0.2895 0.3440 0.7281 0.068 Uiso 0.685(12) 1 calc R U P B 1
C68 C 0.2664(5) 0.4161(2) 0.7701(2) 0.0685(18) Uani 0.685(12) 1 d G U P B 1
H68 H 0.3042 0.4483 0.7571 0.082 Uiso 0.685(12) 1 calc R U P B 1
C69 C 0.2198(4) 0.4309(2) 0.8064(2) 0.0747(19) Uani 0.685(12) 1 d G U P B 1
H69 H 0.2258 0.4733 0.8182 0.090 Uiso 0.685(12) 1 calc R U P B 1
C70 C 0.1645(4) 0.3838(3) 0.8255(3) 0.082(2) Uani 0.685(12) 1 d G U P B 1
H70 H 0.1326 0.3940 0.8503 0.098 Uiso 0.685(12) 1 calc R U P B 1
C73 C 0.0866(5) 0.1897(4) 0.7592(3) 0.053(2) Uani 0.402(7) 1 d G U P B 1
C74 C 0.0114(7) 0.2251(4) 0.7638(3) 0.068(2) Uani 0.402(7) 1 d G U P B 1
H74 H 0.0188 0.2705 0.7654 0.081 Uiso 0.402(7) 1 calc R U P B 1
C75 C -0.0748(5) 0.1939(5) 0.7660(4) 0.080(2) Uani 0.402(7) 1 d G U P B 1
H75 H -0.1262 0.2181 0.7691 0.096 Uiso 0.402(7) 1 calc R U P B 1
C76 C -0.0856(5) 0.1274(5) 0.7636(3) 0.085(2) Uani 0.402(7) 1 d G U P B 1
H76 H -0.1445 0.1061 0.7650 0.101 Uiso 0.402(7) 1 calc R U P B 1
C77 C -0.0104(7) 0.0920(4) 0.7590(4) 0.084(2) Uani 0.402(7) 1 d G U P B 1
H77 H -0.0178 0.0465 0.7573 0.101 Uiso 0.402(7) 1 calc R U P B 1
C78 C 0.0758(5) 0.1231(4) 0.7568(3) 0.072(2) Uani 0.402(7) 1 d G U P B 1
H78 H 0.1272 0.0989 0.7536 0.086 Uiso 0.402(7) 1 calc R U P B 1
C79 C 0.0079(11) 0.0556(6) 0.6278(5) 0.043(2) Uani 0.417(14) 1 d . U P C 1
C80 C 0.3773(10) 0.1275(8) 0.6782(5) 0.049(2) Uani 0.441(10) 1 d . U P A 1
C81 C -0.0569(10) 0.0048(7) 0.6164(4) 0.047(2) Uani 0.417(14) 1 d . U P C 1
H81 H -0.1057 0.0118 0.5982 0.056 Uiso 0.417(14) 1 calc R U P C 1
C82 C -0.0483(11) -0.0552(7) 0.6321(5) 0.053(2) Uani 0.417(14) 1 d . U P C 1
H82 H -0.0907 -0.0895 0.6236 0.063 Uiso 0.417(14) 1 calc R U P C 1
C83 C 0.4498(10) 0.1683(7) 0.6945(5) 0.051(2) Uani 0.441(10) 1 d D U P A 1
C84 C 0.0743(10) 0.0425(7) 0.6557(5) 0.050(2) Uani 0.417(14) 1 d . U P C 1
H84 H 0.1181 0.0762 0.6638 0.061 Uiso 0.417(14) 1 calc R U P C 1
C85 C 0.5179(10) 0.2828(7) 0.7001(5) 0.055(3) Uani 0.441(10) 1 d D U P A 1
C86 C 0.0175(10) -0.0666(6) 0.6588(5) 0.052(2) Uani 0.417(14) 1 d . U P C 1
H86 H 0.0213 -0.1087 0.6684 0.062 Uiso 0.417(14) 1 calc R U P C 1
C87 C 0.3755(9) 0.0622(7) 0.6830(4) 0.060(2) Uani 0.441(10) 1 d . U P A 1
H87 H 0.3291 0.0344 0.6702 0.072 Uiso 0.441(10) 1 calc R U P A 1
C88 C 0.0812(9) -0.0176(7) 0.6729(5) 0.054(2) Uani 0.417(14) 1 d . U P C 1
H88 H 0.1264 -0.0249 0.6929 0.064 Uiso 0.417(14) 1 calc R U P C 1
C89 C 0.5157(10) 0.1420(7) 0.7180(5) 0.064(2) Uani 0.441(10) 1 d . U P A 1
H89 H 0.5650 0.1687 0.7294 0.077 Uiso 0.441(10) 1 calc R U P A 1
C90 C 0.4439(10) 0.0370(7) 0.7074(4) 0.069(2) Uani 0.441(10) 1 d . U P A 1
H90 H 0.4435 -0.0078 0.7115 0.083 Uiso 0.441(10) 1 calc R U P A 1
C91 C 0.5098(9) 0.0782(8) 0.7246(4) 0.069(2) Uani 0.441(10) 1 d . U P A 1
H91 H 0.5538 0.0617 0.7421 0.083 Uiso 0.441(10) 1 calc R U P A 1
C92 C 0.3512(4) 0.1093(3) 0.84261(15) 0.080(3) Uani 0.635(6) 1 d G . P B 1
H92 H 0.3819 0.0846 0.8617 0.095 Uiso 0.635(6) 1 calc R U P B 1
C93 C 0.3301(4) 0.08472(19) 0.80260(16) 0.069(2) Uani 0.635(6) 1 d G . P B 1
H93 H 0.3465 0.0432 0.7944 0.083 Uiso 0.635(6) 1 calc R U P B 1
C94 C 0.2851(3) 0.1209(2) 0.77467(11) 0.0495(16) Uani 0.635(6) 1 d G . P B 1
H94 H 0.2708 0.1041 0.7473 0.059 Uiso 0.635(6) 1 calc R U P B 1
C95 C 0.2612(4) 0.1817(2) 0.78674(13) 0.0379(19) Uani 0.635(6) 1 d G . P B 1
C96 C 0.2823(5) 0.2063(2) 0.82675(15) 0.068(2) Uani 0.635(6) 1 d G . P B 1
H96 H 0.2659 0.2478 0.8350 0.082 Uiso 0.635(6) 1 calc R U P B 1
C97 C 0.3272(5) 0.1701(3) 0.85468(13) 0.086(4) Uani 0.635(6) 1 d G . P B 1
H97 H 0.3416 0.1869 0.8820 0.103 Uiso 0.635(6) 1 calc R U P B 1
C98 C 0.5587(15) 0.3949(9) 0.6960(10) 0.099(6) Uani 0.441(10) 1 d D U P A 1
H98A H 0.5928 0.4111 0.6714 0.119 Uiso 0.441(10) 1 calc R U P A 1
H98B H 0.6030 0.3828 0.7170 0.119 Uiso 0.441(10) 1 calc R U P A 1
C99 C 0.499(2) 0.4517(12) 0.7160(10) 0.127(7) Uani 0.441(10) 1 d . U P A 1
H99A H 0.4474 0.4574 0.6976 0.191 Uiso 0.441(10) 1 calc R U P A 1
H99B H 0.5373 0.4919 0.7185 0.191 Uiso 0.441(10) 1 calc R U P A 1
H99C H 0.4769 0.4395 0.7437 0.191 Uiso 0.441(10) 1 calc R U P A 1
O14 O 0.5745(10) 0.2446(6) 0.7280(5) 0.090(3) Uani 0.559(10) 1 d . U P A 2
N13 N 0.5185(8) 0.3151(5) 0.6842(4) 0.080(3) Uani 0.559(10) 1 d D U P A 2
H13 H 0.4828 0.3203 0.6628 0.096 Uiso 0.559(10) 1 calc R U P A 2
N14 N 0.4587(8) 0.2086(4) 0.6827(4) 0.056(2) Uani 0.559(10) 1 d D U P A 2
H14 H 0.4259 0.2203 0.6616 0.067 Uiso 0.559(10) 1 calc R U P A 2
C100 C 0.2767(5) 0.1942(5) 0.7889(3) 0.049(4) Uani 0.365(6) 1 d G . P B 2
C101 C 0.2467(5) 0.1562(5) 0.8217(3) 0.064(3) Uani 0.365(6) 1 d G . P B 2
H101 H 0.1848 0.1406 0.8231 0.076 Uiso 0.365(6) 1 calc R U P B 2
C102 C 0.3071(7) 0.1411(5) 0.8525(3) 0.069(5) Uani 0.365(6) 1 d G . P B 2
H102 H 0.2865 0.1151 0.8750 0.082 Uiso 0.365(6) 1 calc R U P B 2
C103 C 0.3975(6) 0.1640(5) 0.8506(3) 0.073(4) Uani 0.365(6) 1 d G . P B 2
H103 H 0.4388 0.1537 0.8716 0.088 Uiso 0.365(6) 1 calc R U P B 2
C104 C 0.4276(4) 0.2020(5) 0.8178(3) 0.079(4) Uani 0.365(6) 1 d G . P B 2
H104 H 0.4895 0.2177 0.8164 0.095 Uiso 0.365(6) 1 calc R U P B 2
C105 C 0.3672(5) 0.2171(5) 0.7869(3) 0.065(4) Uani 0.365(6) 1 d G . P B 2
H105 H 0.3878 0.2431 0.7645 0.078 Uiso 0.365(6) 1 calc R U P B 2
C106 C 0.0784(3) 0.1902(3) 0.76061(18) 0.0454(15) Uani 0.598(7) 1 d G U P B 2
C107 C 0.0085(4) 0.2192(3) 0.74149(19) 0.0605(16) Uani 0.598(7) 1 d G U P B 2
H107 H 0.0215 0.2566 0.7258 0.073 Uiso 0.598(7) 1 calc R U P B 2
C108 C -0.0804(3) 0.1936(3) 0.7454(2) 0.0655(17) Uani 0.598(7) 1 d G U P B 2
H108 H -0.1282 0.2135 0.7323 0.079 Uiso 0.598(7) 1 calc R U P B 2
C109 C -0.0994(3) 0.1390(3) 0.7683(2) 0.083(2) Uani 0.598(7) 1 d G U P B 2
H109 H -0.1602 0.1215 0.7710 0.099 Uiso 0.598(7) 1 calc R U P B 2
C110 C -0.0295(4) 0.1100(3) 0.7875(3) 0.093(2) Uani 0.598(7) 1 d G U P B 2
H110 H -0.0425 0.0726 0.8032 0.112 Uiso 0.598(7) 1 calc R U P B 2
C111 C 0.0594(4) 0.1356(3) 0.7836(2) 0.0793(19) Uani 0.598(7) 1 d G U P B 2
H111 H 0.1072 0.1157 0.7967 0.095 Uiso 0.598(7) 1 calc R U P B 2
C112 C 0.0539(6) 0.5799(3) 0.5963(3) 0.061(2) Uani 0.540(12) 1 d G U P D 2
H112 H 0.0846 0.6197 0.5894 0.073 Uiso 0.540(12) 1 calc R U P D 2
C113 C -0.0140(7) 0.5782(4) 0.6263(2) 0.059(2) Uani 0.540(12) 1 d G U P D 2
H113 H -0.0298 0.6167 0.6399 0.071 Uiso 0.540(12) 1 calc R U P D 2
C114 C -0.0589(6) 0.5200(4) 0.6364(2) 0.059(2) Uani 0.540(12) 1 d G U P D 2
H114 H -0.1054 0.5188 0.6569 0.071 Uiso 0.540(12) 1 calc R U P D 2
C115 C -0.0359(7) 0.4636(4) 0.6165(3) 0.055(2) Uani 0.540(12) 1 d G U P D 2
H115 H -0.0666 0.4238 0.6233 0.066 Uiso 0.540(12) 1 calc R U P D 2
C116 C 0.0321(8) 0.4653(4) 0.5865(3) 0.049(2) Uani 0.540(12) 1 d G U P D 2
C117 C 0.0770(7) 0.5235(4) 0.5764(3) 0.0530(18) Uani 0.540(12) 1 d G U P D 2
H117 H 0.1234 0.5247 0.5559 0.064 Uiso 0.540(12) 1 calc R U P D 2
C118 C 0.5147(15) 0.4207(8) 0.7101(7) 0.127(6) Uani 0.559(10) 1 d D U P A 2
H11A H 0.4839 0.4325 0.6847 0.190 Uiso 0.559(10) 1 calc R U P A 2
H11B H 0.5520 0.4579 0.7215 0.190 Uiso 0.559(10) 1 calc R U P A 2
H11C H 0.4695 0.4065 0.7309 0.190 Uiso 0.559(10) 1 calc R U P A 2
C119 C 0.5731(13) 0.3681(8) 0.7001(9) 0.114(6) Uani 0.559(10) 1 d D U P A 2
H11D H 0.6189 0.3820 0.6791 0.137 Uiso 0.559(10) 1 calc R U P A 2
H11E H 0.6052 0.3564 0.7256 0.137 Uiso 0.559(10) 1 calc R U P A 2
C120 C 0.5189(9) 0.2551(5) 0.7010(4) 0.061(3) Uani 0.559(10) 1 d D U P A 2
C121 C 0.3644(6) 0.1135(4) 0.6804(3) 0.050(2) Uani 0.559(10) 1 d G U P A 2
C122 C 0.3426(5) 0.0503(4) 0.6910(3) 0.060(2) Uani 0.559(10) 1 d G U P A 2
H122 H 0.2874 0.0286 0.6814 0.072 Uiso 0.559(10) 1 calc R U P A 2
C123 C 0.4016(6) 0.0190(3) 0.7157(3) 0.073(2) Uani 0.559(10) 1 d G U P A 2
H123 H 0.3866 -0.0242 0.7229 0.088 Uiso 0.559(10) 1 calc R U P A 2
C124 C 0.4823(5) 0.0508(4) 0.7297(3) 0.075(2) Uani 0.559(10) 1 d G U P A 2
H124 H 0.5226 0.0293 0.7466 0.090 Uiso 0.559(10) 1 calc R U P A 2
C125 C 0.5041(5) 0.1139(5) 0.7191(3) 0.066(2) Uani 0.559(10) 1 d G U P A 2
H125 H 0.5593 0.1357 0.7287 0.079 Uiso 0.559(10) 1 calc R U P A 2
C126 C 0.4452(6) 0.1453(4) 0.6944(4) 0.055(2) Uani 0.559(10) 1 d DG U P A 2
C127 C 0.0120(6) 0.0577(3) 0.6332(2) 0.0418(18) Uani 0.583(14) 1 d G U P C 2
C128 C 0.0659(6) 0.0590(3) 0.6689(3) 0.0487(18) Uani 0.583(14) 1 d G U P C 2
H128 H 0.0936 0.0986 0.6796 0.058 Uiso 0.583(14) 1 calc R U P C 2
C129 C 0.0790(5) 0.0025(4) 0.6889(3) 0.0584(19) Uani 0.583(14) 1 d G U P C 2
H129 H 0.1158 0.0034 0.7133 0.070 Uiso 0.583(14) 1 calc R U P C 2
C130 C 0.0384(5) -0.0554(3) 0.6732(3) 0.0514(19) Uani 0.583(14) 1 d G U P C 2
H130 H 0.0474 -0.0940 0.6869 0.062 Uiso 0.583(14) 1 calc R U P C 2
C131 C -0.0154(6) -0.0567(3) 0.6375(3) 0.0481(18) Uani 0.583(14) 1 d G U P C 2
H131 H -0.0432 -0.0962 0.6267 0.058 Uiso 0.583(14) 1 calc R U P C 2
C132 C -0.0286(6) -0.0001(4) 0.6175(2) 0.0427(17) Uani 0.583(14) 1 d G U P C 2
H132 H -0.0654 -0.0010 0.5930 0.051 Uiso 0.583(14) 1 calc R U P C 2
C268 C 0.2382(10) 0.4334(4) 0.7899(5) 0.072(3) Uani 0.315(12) 1 d G U P B 2
H268 H 0.2496 0.4773 0.7981 0.087 Uiso 0.315(12) 1 calc R U P B 2
C269 C 0.1608(9) 0.3988(6) 0.8038(6) 0.075(2) Uani 0.315(12) 1 d G U P B 2
H269 H 0.1193 0.4191 0.8215 0.090 Uiso 0.315(12) 1 calc R U P B 2
C270 C 0.1441(8) 0.3346(6) 0.7919(5) 0.065(2) Uani 0.315(12) 1 d G U P B 2
H270 H 0.0912 0.3109 0.8014 0.078 Uiso 0.315(12) 1 calc R U P B 2
C271 C 0.2049(10) 0.3049(4) 0.7661(5) 0.054(2) Uani 0.315(12) 1 d G U P B 2
C272 C 0.2823(10) 0.3395(6) 0.7522(5) 0.059(2) Uani 0.315(12) 1 d G U P B 2
H272 H 0.3239 0.3192 0.7345 0.070 Uiso 0.315(12) 1 calc R U P B 2
C273 C 0.2990(10) 0.4037(6) 0.7641(4) 0.069(3) Uani 0.315(12) 1 d G U P B 2
H273 H 0.3519 0.4274 0.7546 0.083 Uiso 0.315(12) 1 calc R U P B 2
C133 C 0.0202(7) 0.5689(4) 0.6089(3) 0.059(2) Uani 0.460(12) 1 d G U P D 3
H133 H 0.0467 0.6116 0.6074 0.071 Uiso 0.460(12) 1 calc R U P D 3
C134 C -0.0523(7) 0.5554(5) 0.6355(3) 0.061(2) Uani 0.460(12) 1 d G U P D 3
H134 H -0.0754 0.5887 0.6522 0.074 Uiso 0.460(12) 1 calc R U P D 3
C135 C -0.0911(7) 0.4930(5) 0.6378(3) 0.061(2) Uani 0.460(12) 1 d G U P D 3
H135 H -0.1407 0.4837 0.6560 0.073 Uiso 0.460(12) 1 calc R U P D 3
C136 C -0.0573(9) 0.4442(4) 0.6134(4) 0.056(2) Uani 0.460(12) 1 d G U P D 3
H136 H -0.0838 0.4016 0.6149 0.067 Uiso 0.460(12) 1 calc R U P D 3
C137 C 0.0153(10) 0.4578(5) 0.5867(4) 0.050(2) Uani 0.460(12) 1 d G U P D 3
C138 C 0.0540(8) 0.5201(5) 0.5845(4) 0.055(2) Uani 0.460(12) 1 d G U P D 3
H138 H 0.1036 0.5294 0.5663 0.066 Uiso 0.460(12) 1 calc R U P D 3
Cu2 Cu -0.35885(3) -0.23170(2) 0.89480(2) 0.03001(10) Uani 1 1 d . . . . .
Cu6 Cu -0.26737(3) -0.29723(2) 0.93897(2) 0.03580(11) Uani 1 1 d . . . . .
Cu7 Cu -0.24545(4) -0.14201(2) 0.88162(2) 0.03863(12) Uani 1 1 d . . . . .
Cu8 Cu -0.35446(4) -0.29295(2) 0.82743(2) 0.03929(12) Uani 1 1 d . . . . .
P4 P -0.48998(5) -0.20567(4) 0.92465(3) 0.03468(17) Uani 1 1 d . . . . .
P5 P -0.19285(6) -0.04019(4) 0.89275(3) 0.03706(18) Uani 1 1 d . . . . .
P7 P -0.42574(6) -0.31223(4) 0.76603(3) 0.04045(19) Uani 1 1 d . . . . .
P8 P -0.24627(6) -0.37662(4) 0.98212(3) 0.0420(2) Uani 1 1 d . . . . .
O1 O 0.1309(2) -0.20188(17) 0.95607(12) 0.0692(9) Uani 1 1 d . . . . .
O4 O -0.0948(3) -0.1991(2) 0.69885(11) 0.0946(13) Uani 1 1 d . . . . .
N1 N -0.1535(2) -0.18238(17) 0.76366(10) 0.0559(9) Uani 1 1 d . . . . .
H1 H -0.1568 -0.1975 0.7890 0.067 Uiso 1 1 calc R U . . .
N5 N -0.2096(3) -0.44748(18) 0.83856(14) 0.0693(11) Uani 1 1 d D . . . .
H5A H -0.2035 -0.4058 0.8436 0.083 Uiso 0.368(18) 1 calc R U P E 1
H5B H -0.2073 -0.4055 0.8370 0.083 Uiso 0.632(18) 1 calc R U P E 2
N9 N -0.0864(4) -0.2736(2) 0.74728(16) 0.1023(18) Uani 1 1 d . U . . .
H9 H -0.0971 -0.2832 0.7735 0.123 Uiso 1 1 calc R U . . .
C139 C -0.2469(2) -0.19743(15) 0.93263(10) 0.0334(6) Uani 1 1 d . . . . .
C140 C -0.3267(2) -0.19655(14) 0.83673(10) 0.0305(6) Uani 1 1 d . . . . .
C141 C -0.2057(2) -0.20895(16) 0.96452(11) 0.0372(7) Uani 1 1 d . . . . .
C142 C -0.2968(2) -0.15171(15) 0.81564(9) 0.0318(6) Uani 1 1 d . . . . .
C143 C -0.5736(2) -0.27204(18) 0.93526(11) 0.0410(7) Uani 1 1 d . . . . .
C144 C -0.0807(2) -0.02111(17) 0.87109(11) 0.0415(7) Uani 1 1 d . . . . .
C145 C -0.5539(2) -0.15021(17) 0.89530(11) 0.0403(7) Uani 1 1 d . . . . .
C146 C -0.4426(3) -0.24152(18) 0.73565(11) 0.0470(9) Uani 1 1 d . . . . .
C147 C -0.1933(3) -0.12508(18) 0.75729(11) 0.0448(8) Uani 1 1 d . . . . .
C148 C -0.2663(2) -0.10928(16) 0.78264(10) 0.0372(7) Uani 1 1 d . . . . .
C149 C -0.1811(3) -0.01052(17) 0.94687(11) 0.0445(8) Uani 1 1 d . . . . .
C150 C -0.3786(3) -0.36547(18) 0.72700(12) 0.0459(8) Uani 1 1 d . . . . .
C151 C -0.1434(2) -0.20336(17) 0.99996(11) 0.0412(8) Uani 1 1 d . . . . .
C152 C -0.3547(3) -0.37806(16) 0.86501(11) 0.0416(8) Uani 1 1 d . . . . .
C153 C -0.3371(2) -0.32975(15) 0.88744(10) 0.0342(7) Uani 1 1 d . . . . .
C154 C -0.4752(2) -0.16253(18) 0.97503(11) 0.0424(8) Uani 1 1 d . . . . .
C155 C -0.1096(3) -0.2173(2) 0.73387(14) 0.0604(11) Uani 1 1 d . . . . .
C156 C -0.3082(3) -0.05337(18) 0.77561(12) 0.0479(9) Uani 1 1 d . . . . .
H156 H -0.3586 -0.0432 0.7922 0.057 Uiso 1 1 calc R U . . .
C157 C -0.4055(3) -0.3667(2) 0.68501(12) 0.0521(9) Uani 1 1 d . . . . .
H157 H -0.4500 -0.3397 0.6761 0.063 Uiso 1 1 calc R U . . .
C158 C -0.0189(3) 0.0264(2) 0.88753(14) 0.0582(11) Uani 1 1 d . . . . .
H158 H -0.0355 0.0526 0.9106 0.070 Uiso 1 1 calc R U . . .
C159 C -0.2887(3) -0.45656(17) 0.96322(12) 0.0453(8) Uani 1 1 d . . . . .
C160 C -0.6054(3) -0.1044(2) 0.91452(14) 0.0549(10) Uani 1 1 d . . . . .
H160 H -0.6066 -0.1000 0.9442 0.066 Uiso 1 1 calc R U . . .
C161 C -0.4103(3) -0.1109(2) 0.97746(13) 0.0531(10) Uani 1 1 d . . . . .
H161 H -0.3720 -0.1022 0.9542 0.064 Uiso 1 1 calc R U . . .
C162 C -0.3130(3) -0.4043(2) 0.73937(14) 0.0594(10) Uani 1 1 d . . . . .
H162 H -0.2935 -0.4030 0.7677 0.071 Uiso 1 1 calc R U . . .
C163 C -0.1741(3) -0.2032(2) 1.04101(12) 0.0532(9) Uani 1 1 d . . . . .
H163 H -0.2374 -0.2067 1.0463 0.064 Uiso 1 1 calc R U . . .
C164 C -0.3705(3) -0.44284(17) 0.84780(12) 0.0521(10) Uani 1 1 d . . . . .
C165 C -0.5745(3) -0.3353(2) 0.81628(14) 0.0578(10) Uani 1 1 d . U . . .
H165 H -0.5361 -0.3153 0.8375 0.069 Uiso 1 1 calc R U . . .
C166 C -0.5444(3) -0.33336(19) 0.93807(13) 0.0497(9) Uani 1 1 d . . . . .
H166 H -0.4824 -0.3401 0.9335 0.060 Uiso 1 1 calc R U . . .
C167 C -0.2673(3) 0.01490(18) 0.87041(12) 0.0464(8) Uani 1 1 d . . . . .
C168 C -0.2364(4) 0.0725(2) 0.85312(16) 0.0658(12) Uani 1 1 d . . . . .
H168 H -0.1734 0.0847 0.8522 0.079 Uiso 1 1 calc R U . . .
C169 C -0.6652(3) -0.2638(2) 0.94106(15) 0.0574(11) Uani 1 1 d . . . . .
H169 H -0.6870 -0.2227 0.9382 0.069 Uiso 1 1 calc R U . . .
C170 C -0.5412(3) -0.34410(19) 0.77642(12) 0.0487(9) Uani 1 1 d . U . . .
C171 C -0.0498(3) -0.1973(2) 0.99237(12) 0.0603(11) Uani 1 1 d D . . . .
C172 C -0.5515(3) -0.1543(2) 0.85199(13) 0.0529(9) Uani 1 1 d . . . . .
H172 H -0.5156 -0.1843 0.8384 0.063 Uiso 1 1 calc R U . . .
C173 C -0.3690(3) -0.2143(2) 0.71382(14) 0.0596(11) Uani 1 1 d . . . . .
H173 H -0.3128 -0.2333 0.7141 0.071 Uiso 1 1 calc R U . . .
C174 C -0.3605(4) -0.5743(2) 0.93057(15) 0.0691(13) Uani 1 1 d . . . . .
H174 H -0.3847 -0.6148 0.9198 0.083 Uiso 1 1 calc R U . . .
C175 C -0.6546(3) -0.0656(2) 0.89059(17) 0.0671(12) Uani 1 1 d . . . . .
H175 H -0.6898 -0.0348 0.9039 0.081 Uiso 1 1 calc R U . . .
C176 C -0.1629(3) -0.0828(2) 0.72657(13) 0.0600(11) Uani 1 1 d . . . . .
H176 H -0.1134 -0.0927 0.7093 0.072 Uiso 1 1 calc R U . . .
C177 C -0.2773(4) -0.0121(2) 0.74454(14) 0.0641(12) Uani 1 1 d . . . . .
H177 H -0.3066 0.0258 0.7397 0.077 Uiso 1 1 calc R U . . .
C178 C -0.3668(3) -0.4074(2) 0.65667(14) 0.0623(12) Uani 1 1 d . . . . .
H178 H -0.3847 -0.4082 0.6281 0.075 Uiso 1 1 calc R U . . .
C179 C -0.2962(4) -0.4776(2) 0.83519(14) 0.0642(12) Uani 1 1 d . . . . .
C180 C -0.1312(3) -0.0448(2) 0.97362(13) 0.0599(11) Uani 1 1 d . . . . .
H180 H -0.1066 -0.0830 0.9636 0.072 Uiso 1 1 calc R U . . .
C181 C 0.0667(3) 0.0357(3) 0.87042(15) 0.0674(13) Uani 1 1 d . . . . .
H181 H 0.1083 0.0682 0.8821 0.081 Uiso 1 1 calc R U . . .
C182 C -0.0528(3) -0.0595(2) 0.83795(15) 0.0613(11) Uani 1 1 d . . . . .
H182 H -0.0929 -0.0935 0.8270 0.074 Uiso 1 1 calc R U . . .
C183 C -0.2186(3) 0.0445(2) 0.96202(14) 0.0606(11) Uani 1 1 d . . . . .
H183 H -0.2545 0.0679 0.9442 0.073 Uiso 1 1 calc R U . . .
C184 C -0.3600(3) -0.0016(2) 0.87182(14) 0.0595(11) Uani 1 1 d . . . . .
H184 H -0.3821 -0.0406 0.8838 0.071 Uiso 1 1 calc R U . . .
C185 C -0.5272(4) -0.1761(3) 1.01014(13) 0.0682(13) Uani 1 1 d . . . . .
H185 H -0.5702 -0.2122 1.0096 0.082 Uiso 1 1 calc R U . . .
C186 C -0.4582(4) -0.4712(2) 0.84393(14) 0.0659(13) Uani 1 1 d . . . . .
H186 H -0.5082 -0.4480 0.8524 0.079 Uiso 1 1 calc R U . . .
C187 C -0.4151(4) -0.5326(2) 0.94902(19) 0.0744(14) Uani 1 1 d . . . . .
H187 H -0.4784 -0.5437 0.9505 0.089 Uiso 1 1 calc R U . . .
C188 C -0.2335(3) -0.4984(2) 0.94420(17) 0.0680(12) Uani 1 1 d . . . . .
H188 H -0.1702 -0.4873 0.9423 0.082 Uiso 1 1 calc R U . . .
C189 C -0.5232(4) -0.2125(2) 0.73492(14) 0.0653(12) Uani 1 1 d . . . . .
H189 H -0.5739 -0.2305 0.7498 0.078 Uiso 1 1 calc R U . . .
C190 C -0.7248(3) -0.3153(3) 0.95099(18) 0.0726(14) Uani 1 1 d . . . . .
H190 H -0.7869 -0.3089 0.9556 0.087 Uiso 1 1 calc R U . . .
C191 C -0.2040(4) -0.0270(2) 0.72108(14) 0.0680(13) Uani 1 1 d . . . . .
H191 H -0.1811 0.0019 0.7006 0.082 Uiso 1 1 calc R U . . .
C192 C -0.1142(4) -0.1980(2) 1.07423(13) 0.0648(12) Uani 1 1 d . . . . .
H192 H -0.1359 -0.1980 1.1022 0.078 Uiso 1 1 calc R U . . .
C193 C -0.6530(4) -0.0711(3) 0.84785(18) 0.0784(15) Uani 1 1 d . . . . .
H193 H -0.6879 -0.0446 0.8317 0.094 Uiso 1 1 calc R U . . .
C194 C -0.3802(3) -0.4742(2) 0.96568(17) 0.0647(12) Uani 1 1 d . . . . .
H194 H -0.4195 -0.4461 0.9789 0.078 Uiso 1 1 calc R U . . .
C195 C -0.6049(3) -0.3851(2) 0.94757(16) 0.0617(11) Uani 1 1 d . . . . .
H195 H -0.5843 -0.4268 0.9495 0.074 Uiso 1 1 calc R U . . .
C196 C -0.4007(4) -0.0725(2) 1.01280(15) 0.0704(13) Uani 1 1 d . . . . .
H196 H -0.3567 -0.0370 1.0138 0.084 Uiso 1 1 calc R U . . .
C197 C -0.3027(4) -0.4469(3) 0.66930(16) 0.0737(14) Uani 1 1 d . . . . .
H197 H -0.2773 -0.4754 0.6497 0.088 Uiso 1 1 calc R U . . .
C198 C -0.4586(5) -0.1307(2) 0.69095(16) 0.0796(16) Uani 1 1 d . . . . .
H198 H -0.4642 -0.0931 0.6756 0.096 Uiso 1 1 calc R U . . .
C199 C -0.2031(4) 0.0654(3) 1.00352(17) 0.0769(15) Uani 1 1 d . . . . .
H199 H -0.2280 0.1033 1.0139 0.092 Uiso 1 1 calc R U . . .
C200 C -0.6015(4) -0.1146(3) 0.82823(16) 0.0741(14) Uani 1 1 d . . . . .
H200 H -0.5998 -0.1177 0.7985 0.089 Uiso 1 1 calc R U . . .
C201 C -0.3781(4) -0.1587(2) 0.69147(15) 0.0732(15) Uani 1 1 d . . . . .
H201 H -0.3278 -0.1403 0.6765 0.088 Uiso 1 1 calc R U . . .
C202 C -0.4730(5) -0.5340(3) 0.82749(17) 0.0817(17) Uani 1 1 d . . . . .
H202 H -0.5327 -0.5537 0.8248 0.098 Uiso 1 1 calc R U . . .
C203 C -0.6949(3) -0.3753(2) 0.95420(17) 0.0690(13) Uani 1 1 d . . . . .
H203 H -0.7364 -0.4103 0.9610 0.083 Uiso 1 1 calc R U . . .
C204 C -0.1167(4) -0.0243(3) 1.01480(14) 0.0755(15) Uani 1 1 d . . . . .
H204 H -0.0827 -0.0484 1.0330 0.091 Uiso 1 1 calc R U . . .
C205 C -0.2753(4) -0.4451(3) 0.71051(17) 0.0778(14) Uani 1 1 d . . . . .
H205 H -0.2305 -0.4720 0.7192 0.093 Uiso 1 1 calc R U . . .
C206 C -0.0231(4) -0.1928(3) 1.06652(16) 0.0750(14) Uani 1 1 d . . . . .
H206 H 0.0184 -0.1900 1.0893 0.090 Uiso 1 1 calc R U . . .
C207 C -0.2697(4) -0.5568(2) 0.92773(18) 0.0774(15) Uani 1 1 d . . . . .
H207 H -0.2310 -0.5851 0.9143 0.093 Uiso 1 1 calc R U . . .
C208 C -0.6633(3) -0.3552(3) 0.82580(17) 0.0723(13) Uani 1 1 d . U . . .
H208 H -0.6853 -0.3488 0.8534 0.087 Uiso 1 1 calc R U . . .
C209 C 0.0923(3) -0.0004(3) 0.83761(18) 0.0719(14) Uani 1 1 d . . . . .
H209 H 0.1511 0.0072 0.8261 0.086 Uiso 1 1 calc R U . . .
C210 C -0.1519(4) 0.0312(3) 1.02932(15) 0.0777(16) Uani 1 1 d . . . . .
H210 H -0.1407 0.0459 1.0574 0.093 Uiso 1 1 calc R U . . .
C211 C 0.0094(3) -0.1914(3) 1.02645(16) 0.0791(16) Uani 1 1 d . . . . .
H211 H 0.0729 -0.1864 1.0218 0.095 Uiso 1 1 calc R U . . .
C212 C -0.3132(5) -0.5399(2) 0.81871(18) 0.0872(18) Uani 1 1 d . . . . .
H212 H -0.2642 -0.5638 0.8099 0.105 Uiso 1 1 calc R U . . .
C213 C -0.5982(3) -0.3745(3) 0.74624(16) 0.0785(14) Uani 1 1 d . U . . .
H213 H -0.5765 -0.3819 0.7187 0.094 Uiso 1 1 calc R U . . .
C214 C -0.4549(4) -0.0852(3) 1.04706(15) 0.0829(17) Uani 1 1 d . . . . .
H214 H -0.4495 -0.0579 1.0714 0.100 Uiso 1 1 calc R U . . .
C215 C -0.3999(6) -0.5665(3) 0.81526(19) 0.093(2) Uani 1 1 d . . . . .
H215 H -0.4102 -0.6090 0.8040 0.111 Uiso 1 1 calc R U . . .
C216 C -0.5167(5) -0.1374(3) 1.04588(15) 0.095(2) Uani 1 1 d . . . . .
H216 H -0.5526 -0.1471 1.0698 0.115 Uiso 1 1 calc R U . . .
C217 C -0.5309(5) -0.1572(3) 0.71257(17) 0.0829(16) Uani 1 1 d . . . . .
H217 H -0.5868 -0.1377 0.7124 0.099 Uiso 1 1 calc R U . . .
C218 C -0.3905(5) 0.0953(3) 0.8382(2) 0.094(2) Uani 1 1 d . . . . .
H218 H -0.4324 0.1224 0.8270 0.112 Uiso 1 1 calc R U . . .
C219 C 0.0326(4) -0.0486(3) 0.82073(19) 0.0784(15) Uani 1 1 d . . . . .
H219 H 0.0502 -0.0742 0.7975 0.094 Uiso 1 1 calc R U . . .
C220 C -0.4204(4) 0.0388(3) 0.85574(17) 0.0814(16) Uani 1 1 d . . . . .
H220 H -0.4836 0.0271 0.8569 0.098 Uiso 1 1 calc R U . . .
C221 C -0.6865(4) -0.3940(3) 0.7563(2) 0.0985(18) Uani 1 1 d . U . . .
H221 H -0.7254 -0.4148 0.7355 0.118 Uiso 1 1 calc R U . . .
C222 C -0.2989(5) 0.1124(3) 0.8371(2) 0.095(2) Uani 1 1 d . . . . .
H222 H -0.2778 0.1518 0.8253 0.115 Uiso 1 1 calc R U . . .
C223 C -0.7186(4) -0.3837(3) 0.7958(2) 0.0862(16) Uani 1 1 d . U . . .
H223 H -0.7798 -0.3965 0.8023 0.103 Uiso 1 1 calc R U . . .
C224 C -0.0440(5) -0.3194(3) 0.7201(2) 0.101(2) Uani 1 1 d . . . . .
H22A H -0.0792 -0.3615 0.7213 0.121 Uiso 1 1 calc R U . . .
H22B H -0.0463 -0.3052 0.6910 0.121 Uiso 1 1 calc R U . . .
C225 C 0.0482(6) -0.3272(4) 0.7311(3) 0.121(3) Uani 1 1 d . . . . .
H22C H 0.0727 -0.3590 0.7119 0.182 Uiso 1 1 calc R U . . .
H22D H 0.0510 -0.3419 0.7598 0.182 Uiso 1 1 calc R U . . .
H22E H 0.0840 -0.2861 0.7290 0.182 Uiso 1 1 calc R U . . .
O8 O -0.1484(16) -0.5407(9) 0.8328(7) 0.098(6) Uani 0.368(18) 1 d D U P E 1
N7 N -0.0251(4) -0.1886(4) 0.95021(16) 0.0554(17) Uani 0.690(7) 1 d D U P F 1
H7 H -0.0680 -0.1810 0.9324 0.066 Uiso 0.690(7) 1 calc R U P F 1
N10 N -0.0638(13) -0.4385(13) 0.8513(8) 0.078(5) Uani 0.368(18) 1 d D U P E 1
H10 H -0.0738 -0.3997 0.8607 0.094 Uiso 0.368(18) 1 calc R U P E 1
N11 N 0.0672(3) -0.1772(4) 0.89306(16) 0.0713(18) Uani 0.690(7) 1 d D U P F 1
H11 H 0.0187 -0.1647 0.8807 0.086 Uiso 0.690(7) 1 calc R U P F 1
C226 C -0.3039(8) -0.3600(6) 1.0311(3) 0.054(2) Uani 0.315(7) 1 d G U P G 1
C227 C -0.3809(9) -0.3269(6) 1.0262(3) 0.055(2) Uani 0.315(7) 1 d G U P G 1
H227 H -0.3979 -0.3142 0.9992 0.066 Uiso 0.315(7) 1 calc R U P G 1
C228 C -0.4332(8) -0.3125(6) 1.0608(4) 0.068(3) Uani 0.315(7) 1 d G U P G 1
H228 H -0.4859 -0.2899 1.0575 0.082 Uiso 0.315(7) 1 calc R U P G 1
C229 C -0.4085(8) -0.3311(6) 1.1003(3) 0.078(3) Uani 0.315(7) 1 d G U P G 1
H229 H -0.4442 -0.3212 1.1239 0.094 Uiso 0.315(7) 1 calc R U P G 1
C230 C -0.3314(8) -0.3642(7) 1.1052(2) 0.077(2) Uani 0.315(7) 1 d G U P G 1
H230 H -0.3145 -0.3769 1.1321 0.092 Uiso 0.315(7) 1 calc R U P G 1
C231 C -0.2791(7) -0.3786(6) 1.0706(3) 0.069(2) Uani 0.315(7) 1 d G U P G 1
H231 H -0.2264 -0.4012 1.0739 0.082 Uiso 0.315(7) 1 calc R U P G 1
C232 C -0.1270(3) -0.3913(3) 0.9940(3) 0.059(2) Uani 0.469(5) 1 d G U P G 1
C233 C -0.1023(4) -0.4449(3) 1.0145(3) 0.078(2) Uani 0.469(5) 1 d G U P G 1
H233 H -0.1472 -0.4774 1.0218 0.094 Uiso 0.469(5) 1 calc R U P G 1
C234 C -0.0119(5) -0.4509(3) 1.0243(3) 0.090(2) Uani 0.469(5) 1 d G U P G 1
H234 H 0.0050 -0.4876 1.0382 0.107 Uiso 0.469(5) 1 calc R U P G 1
C235 C 0.0538(3) -0.4033(4) 1.0135(3) 0.083(2) Uani 0.469(5) 1 d G U P G 1
H235 H 0.1156 -0.4074 1.0202 0.100 Uiso 0.469(5) 1 calc R U P G 1
C236 C 0.0291(4) -0.3497(3) 0.9931(3) 0.072(2) Uani 0.469(5) 1 d G U P G 1
H236 H 0.0740 -0.3171 0.9857 0.087 Uiso 0.469(5) 1 calc R U P G 1
C237 C -0.0613(4) -0.3437(3) 0.9833(3) 0.0588(19) Uani 0.469(5) 1 d G U P G 1
H237 H -0.0782 -0.3070 0.9693 0.071 Uiso 0.469(5) 1 calc R U P G 1
C238 C -0.1320(10) -0.4807(9) 0.8342(9) 0.061(5) Uani 0.368(18) 1 d D U P E 1
C239 C 0.0628(4) -0.1913(4) 0.93485(18) 0.0504(16) Uani 0.690(7) 1 d D . P F 1
C240 C 0.0227(14) -0.4624(13) 0.8526(10) 0.105(5) Uani 0.368(18) 1 d D U P E 1
H24A H 0.0455 -0.4682 0.8237 0.126 Uiso 0.368(18) 1 calc R U P E 1
H24B H 0.0184 -0.5046 0.8658 0.126 Uiso 0.368(18) 1 calc R U P E 1
C241 C 0.1474(4) -0.1823(5) 0.8693(3) 0.084(2) Uani 0.690(7) 1 d D U P F 1
H24C H 0.1530 -0.1467 0.8496 0.101 Uiso 0.690(7) 1 calc R U P F 1
H24D H 0.2002 -0.1771 0.8885 0.101 Uiso 0.690(7) 1 calc R U P F 1
C242 C 0.1503(9) -0.2406(7) 0.8464(4) 0.119(4) Uani 0.690(7) 1 d D U P F 1
H24E H 0.1044 -0.2431 0.8242 0.179 Uiso 0.690(7) 1 calc R U P F 1
H24F H 0.1383 -0.2764 0.8652 0.179 Uiso 0.690(7) 1 calc R U P F 1
H24G H 0.2105 -0.2430 0.8339 0.179 Uiso 0.690(7) 1 calc R U P F 1
C243 C 0.0882(15) -0.4158(14) 0.8774(9) 0.121(6) Uani 0.368(18) 1 d D U P E 1
H24H H 0.0956 -0.3749 0.8632 0.181 Uiso 0.368(18) 1 calc R U P E 1
H24I H 0.1471 -0.4339 0.8796 0.181 Uiso 0.368(18) 1 calc R U P E 1
H24J H 0.0640 -0.4086 0.9056 0.181 Uiso 0.368(18) 1 calc R U P E 1
O15 O -0.1153(7) -0.5313(4) 0.8412(4) 0.077(2) Uani 0.632(18) 1 d D U P E 2
N15 N -0.0169(9) -0.2182(8) 0.9531(3) 0.055(3) Uani 0.310(7) 1 d D U P F 2
H15 H -0.0593 -0.2311 0.9348 0.066 Uiso 0.310(7) 1 calc R U P F 2
N16 N 0.0729(8) -0.2372(9) 0.8956(4) 0.078(3) Uani 0.310(7) 1 d D U P F 2
H16 H 0.0217 -0.2472 0.8821 0.093 Uiso 0.310(7) 1 calc R U P F 2
N17 N -0.0493(7) -0.4304(7) 0.8407(5) 0.079(3) Uani 0.632(18) 1 d D U P E 2
H17 H -0.0580 -0.3900 0.8363 0.095 Uiso 0.632(18) 1 calc R U P E 2
C244 C -0.1290(3) -0.3791(3) 0.9981(2) 0.0546(18) Uani 0.531(5) 1 d G U P G 2
C245 C -0.0996(4) -0.3843(4) 1.03909(18) 0.072(2) Uani 0.531(5) 1 d G U P G 2
H245 H -0.1425 -0.3887 1.0611 0.087 Uiso 0.531(5) 1 calc R U P G 2
C246 C -0.0075(4) -0.3832(4) 1.04785(18) 0.085(2) Uani 0.531(5) 1 d G U P G 2
H246 H 0.0126 -0.3868 1.0758 0.102 Uiso 0.531(5) 1 calc R U P G 2
C247 C 0.0552(3) -0.3768(4) 1.0157(2) 0.084(2) Uani 0.531(5) 1 d G U P G 2
H247 H 0.1182 -0.3760 1.0216 0.101 Uiso 0.531(5) 1 calc R U P G 2
C248 C 0.0258(4) -0.3715(4) 0.9747(2) 0.080(2) Uani 0.531(5) 1 d G U P G 2
H248 H 0.0686 -0.3672 0.9527 0.096 Uiso 0.531(5) 1 calc R U P G 2
C249 C -0.0663(4) -0.3727(4) 0.96593(16) 0.068(2) Uani 0.531(5) 1 d G U P G 2
H249 H -0.0864 -0.3691 0.9379 0.081 Uiso 0.531(5) 1 calc R U P G 2
C250 C 0.0721(10) -0.2217(10) 0.9385(5) 0.078(7) Uani 0.310(7) 1 d D . P F 2
C251 C 0.1560(9) -0.2367(16) 0.8743(5) 0.094(4) Uani 0.310(7) 1 d D U P F 2
H25A H 0.1832 -0.2780 0.8777 0.113 Uiso 0.310(7) 1 calc R U P F 2
H25B H 0.1987 -0.2020 0.8860 0.113 Uiso 0.310(7) 1 calc R U P F 2
C252 C 0.1396(17) -0.2263(17) 0.8287(5) 0.102(5) Uani 0.310(7) 1 d D U P F 2
H25C H 0.1952 -0.2325 0.8129 0.153 Uiso 0.310(7) 1 calc R U P F 2
H25D H 0.1220 -0.1827 0.8251 0.153 Uiso 0.310(7) 1 calc R U P F 2
H25E H 0.0910 -0.2571 0.8183 0.153 Uiso 0.310(7) 1 calc R U P F 2
C253 C -0.3108(3) -0.3692(2) 1.03023(11) 0.0512(14) Uani 0.685(7) 1 d G U P G 2
C254 C -0.3614(4) -0.3165(2) 1.03650(14) 0.0555(15) Uani 0.685(7) 1 d G U P G 2
H254 H -0.3625 -0.2851 1.0157 0.067 Uiso 0.685(7) 1 calc R U P G 2
C255 C -0.4104(4) -0.3096(2) 1.07319(17) 0.0669(17) Uani 0.685(7) 1 d G U P G 2
H255 H -0.4450 -0.2736 1.0775 0.080 Uiso 0.685(7) 1 calc R U P G 2
C256 C -0.4089(4) -0.3555(3) 1.10361(13) 0.0766(18) Uani 0.685(7) 1 d G U P G 2
H256 H -0.4424 -0.3509 1.1287 0.092 Uiso 0.685(7) 1 calc R U P G 2
C257 C -0.3583(4) -0.4082(3) 1.09733(13) 0.0768(18) Uani 0.685(7) 1 d G U P G 2
H257 H -0.3573 -0.4396 1.1181 0.092 Uiso 0.685(7) 1 calc R U P G 2
C258 C -0.3093(3) -0.4151(2) 1.06064(14) 0.0636(15) Uani 0.685(7) 1 d G U P G 2
H258 H -0.2747 -0.4511 1.0563 0.076 Uiso 0.685(7) 1 calc R U P G 2
C259 C -0.1257(5) -0.4721(5) 0.8439(5) 0.064(3) Uani 0.632(18) 1 d D U P E 2
C260 C 0.0419(8) -0.4464(8) 0.8437(4) 0.090(3) Uani 0.632(18) 1 d D U P E 2
H26A H 0.0818 -0.4111 0.8323 0.109 Uiso 0.632(18) 1 calc R U P E 2
H26B H 0.0492 -0.4853 0.8260 0.109 Uiso 0.632(18) 1 calc R U P E 2
C261 C 0.0726(12) -0.4582(11) 0.8869(4) 0.138(5) Uani 0.632(18) 1 d D U P E 2
H26C H 0.1366 -0.4671 0.8864 0.207 Uiso 0.632(18) 1 calc R U P E 2
H26D H 0.0364 -0.4950 0.8979 0.207 Uiso 0.632(18) 1 calc R U P E 2
H26E H 0.0651 -0.4202 0.9048 0.207 Uiso 0.632(18) 1 calc R U P E 2
O5 O 0.1877(4) -0.2143(2) 0.6473(2) 0.1287(19) Uani 1 1 d . . . . .
H5C H 0.2001 -0.2513 0.6535 0.193 Uiso 1 1 calc R U . . .
C262 C 0.1076(7) -0.2180(4) 0.6242(3) 0.129(3) Uani 1 1 d . . . . .
H26L H 0.1119 -0.1857 0.6026 0.194 Uiso 1 1 calc R U . . .
H26M H 0.0568 -0.2102 0.6428 0.194 Uiso 1 1 calc R U . . .
H26N H 0.0976 -0.2608 0.6109 0.194 Uiso 1 1 calc R U . . .
O6 O 0.3449(3) 0.3456(2) 0.64089(17) 0.0956(10) Uani 1 1 d D U . . .
O7 O 0.3768(3) 0.27873(18) 0.59064(14) 0.0871(9) Uani 1 1 d D U . . .
C263 C 0.3405(4) 0.3253(2) 0.60709(19) 0.0787(10) Uani 1 1 d D U . . .
H263 H 0.3036 0.3472 0.5889 0.094 Uiso 1 1 calc R U . . .
O10 O 0.2353(4) -0.1209(3) 0.7066(2) 0.1288(18) Uani 1 1 d . . . . .
H10A H 0.2564 -0.1514 0.6930 0.193 Uiso 1 1 d . U . . .
C264 C 0.2020(7) -0.1427(6) 0.7438(3) 0.166(4) Uani 1 1 d . . . . .
H26O H 0.1366 -0.1537 0.7411 0.249 Uiso 1 1 calc R U . . .
H26P H 0.2132 -0.1091 0.7656 0.249 Uiso 1 1 calc R U . . .
H26Q H 0.2322 -0.1808 0.7513 0.249 Uiso 1 1 calc R U . . .
C265 C 0.4468(5) -0.2427(3) 0.6076(3) 0.109(2) Uani 1 1 d D . . . .
H26I H 0.4496 -0.2258 0.6365 0.163 Uiso 0.56(3) 1 d R U P H 2
H26J H 0.5029 -0.2289 0.5931 0.163 Uiso 0.56(3) 1 d R U P H 2
H26K H 0.3951 -0.2265 0.5933 0.163 Uiso 0.56(3) 1 d R U P H 2
H26F H 0.4423 -0.2465 0.6380 0.163 Uiso 0.44(3) 1 d R U P H 1
H26G H 0.5105 -0.2422 0.5993 0.163 Uiso 0.44(3) 1 d R U P H 1
H26H H 0.4220 -0.2029 0.5994 0.163 Uiso 0.44(3) 1 d R U P H 1
O16 O 0.3957(10) -0.2952(8) 0.5873(5) 0.079(5) Uani 0.44(3) 1 d D . P H 1
H16A H 0.3740 -0.2846 0.5657 0.119 Uiso 0.445 1 d . U P H 1
O11 O 0.4343(12) -0.3090(3) 0.6072(5) 0.083(5) Uani 0.56(3) 1 d D . P H 2
H11F H 0.4448 -0.3237 0.5831 0.125 Uiso 0.56(3) 1 calc R U P H 2
O12 O -0.1127(3) -0.2097(2) 0.85659(13) 0.0548(10) Uani 0.7 1 d D . P I 1
O17 O -0.1362(6) -0.3044(5) 0.8345(3) 0.096(3) Uani 0.7 1 d D U P I 1
C266 C -0.1214(4) -0.2670(3) 0.8596(2) 0.0466(14) Uani 0.7 1 d D . P I 1
H266 H -0.1149 -0.2823 0.8870 0.056 Uiso 0.7 1 calc R U P I 1
O20 O 0.2755 -0.3228 0.6493 0.097 Uani 0.3542 1 d . U P J 1
H20A H 0.3057 -0.3194 0.6260 0.145 Uiso 0.3542 1 d . U P J 1
H20B H 0.3167 -0.3176 0.6688 0.145 Uiso 0.3542 1 d . U P J 1
O13 O 0.2450 -0.3300 0.6298 0.094 Uani 0.6458 1 d . U P J 2
H13A H 0.2477 -0.3675 0.6405 0.141 Uiso 0.6458 1 d . U P J 2
H13B H 0.2922 -0.3259 0.6136 0.141 Uiso 0.6458 1 d . U P J 2
O18 O -0.1916(7) -0.3072(5) 0.8180(3) 0.047(2) Uani 0.3 1 d . U P K 2
O19 O -0.1022(10) -0.3054(8) 0.8693(4) 0.085(3) Uani 0.3 1 d . U P K 2
C267 C -0.1041(12) -0.3116(10) 0.8334(6) 0.047(4) Uani 0.3 1 d . U P K 2
H267 H -0.0528 -0.3187 0.8166 0.057 Uiso 0.3 1 calc R U P K 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
Cu1 Cu3 2.4729(6) . ?
Cu1 Cu4 2.4579(6) . ?
Cu1 Cu5 2.4791(6) . ?
Cu1 P1 2.2527(9) . ?
Cu1 C1 2.074(3) . ?
Cu1 C3 2.068(3) . ?
Cu1 C10 2.080(3) . ?
Cu3 P3 2.2324(9) . ?
Cu3 C3 2.095(3) . ?
Cu3 C10 2.033(3) . ?
Cu3 C16 2.126(3) . ?
Cu4 P6 2.2234(9) . ?
Cu4 C1 2.043(3) . ?
Cu4 C10 2.081(3) . ?
Cu4 C11 2.139(3) . ?
Cu5 P2 2.2483(9) . ?
Cu5 C1 2.118(3) . ?
Cu5 C3 2.055(3) . ?
Cu5 C9 2.190(3) . ?
P1 C2 1.821(4) . ?
P1 C20 1.829(4) . ?
P1 C79 1.802(12) . ?
P1 C127 1.844(5) . ?
P2 C4 1.834(4) . ?
P2 C7 1.824(3) . ?
P2 C15 1.823(4) . ?
P3 C66 1.848(4) . ?
P3 C73 1.767(7) . ?
P3 C95 1.812(3) . ?
P3 C100 1.872(6) . ?
P3 C106 1.882(4) . ?
P3 C271 1.747(9) . ?
P6 C8 1.827(4) . ?
P6 C14 1.821(4) . ?
P6 C116 1.842(5) . ?
P6 C137 1.799(7) . ?
O2 C27 1.232(5) . ?
O3 C41 1.239(5) . ?
N2 H2 0.8800 . ?
N2 C21 1.399(6) . ?
N2 C27 1.379(6) . ?
N3 H3 0.8800 . ?
N3 C19 1.400(6) . ?
N3 C41 1.381(5) . ?
N4 H4 0.8800 . ?
N4 C27 1.339(6) . ?
N4 C71 1.489(7) . ?
N6 H6 0.8800 . ?
N6 C41 1.326(7) . ?
N6 C62 1.439(6) . ?
C1 C9 1.232(5) . ?
C2 C6 1.388(5) . ?
C2 C23 1.400(5) . ?
C3 C16 1.236(5) . ?
C4 C25 1.388(5) . ?
C4 C53 1.382(5) . ?
C5 H5 0.9500 . ?
C5 C7 1.388(5) . ?
C5 C28 1.387(5) . ?
C6 H6A 0.9500 . ?
C6 C40 1.382(5) . ?
C7 C18 1.389(5) . ?
C8 C12 1.382(5) . ?
C8 C33 1.391(6) . ?
C9 C17 1.446(4) . ?
C10 C11 1.239(5) . ?
C11 C13 1.442(5) . ?
C12 H12 0.9500 . ?
C12 C47 1.390(5) . ?
C13 C21 1.407(6) . ?
C13 C36 1.395(6) . ?
C14 C24 1.385(5) . ?
C14 C39 1.396(5) . ?
C15 C32 1.382(5) . ?
C15 C35 1.383(6) . ?
C16 C80 1.436(12) . ?
C16 C121 1.477(7) . ?
C17 C19 1.402(5) . ?
C17 C22 1.403(6) . ?
C18 H18 0.9500 . ?
C18 C44 1.389(5) . ?
C19 C34 1.396(5) . ?
C20 C50 1.375(6) . ?
C20 C56 1.371(6) . ?
C21 C42 1.396(5) . ?
C22 H22 0.9500 . ?
C22 C37 1.384(5) . ?
C23 H23 0.9500 . ?
C23 C45 1.373(6) . ?
C24 H24 0.9500 . ?
C24 C38 1.383(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.383(5) . ?
C26 H26 0.9500 . ?
C26 C29 1.374(6) . ?
C28 H28 0.9500 . ?
C28 C31 1.377(6) . ?
C29 H29 0.9500 . ?
C29 C54 1.359(6) . ?
C30 H30 0.9500 . ?
C30 C47 1.363(6) . ?
C30 C48 1.361(7) . ?
C31 H31 0.9500 . ?
C31 C44 1.372(6) . ?
C32 H32 0.9500 . ?
C32 C59 1.386(6) . ?
C33 H33 0.9500 . ?
C33 C48 1.393(7) . ?
C34 H34 0.9500 . ?
C34 C43 1.375(7) . ?
C35 H35 0.9500 . ?
C35 C52 1.387(6) . ?
C36 H36 0.9500 . ?
C36 C58 1.386(6) . ?
C37 H37 0.9500 . ?
C37 C43 1.384(7) . ?
C38 H38 0.9500 . ?
C38 C46 1.382(6) . ?
C39 H39 0.9500 . ?
C39 C51 1.383(7) . ?
C40 H40 0.9500 . ?
C40 C49 1.389(6) . ?
C42 H42 0.9500 . ?
C42 C60 1.380(8) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C45 C49 1.382(6) . ?
C46 H46 0.9500 . ?
C46 C51 1.377(7) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C50 C55 1.382(6) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C52 C57 1.377(7) . ?
C53 H53 0.9500 . ?
C53 C54 1.374(6) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C55 C61 1.350(8) . ?
C56 H56 0.9500 . ?
C56 C63 1.385(7) . ?
C57 H57 0.9500 . ?
C57 C59 1.354(8) . ?
C58 H58 0.9500 . ?
C58 C60 1.367(8) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 H61 0.9500 . ?
C61 C63 1.369(9) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C64 1.463(10) . ?
C63 H63 0.9500 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.456(9) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
O9 C85 1.23(2) . ?
N8 H8 0.8800 . ?
N8 C83 1.391(7) . ?
N8 C85 1.389(7) . ?
N12 H12A 0.8800 . ?
N12 C85 1.377(8) . ?
N12 C98 1.396(8) . ?
C65 H65 0.9500 . ?
C65 C66 1.3900 . ?
C65 C70 1.3900 . ?
C66 C67 1.3900 . ?
C67 H67 0.9500 . ?
C67 C68 1.3900 . ?
C68 H68 0.9500 . ?
C68 C69 1.3900 . ?
C69 H69 0.9500 . ?
C69 C70 1.3900 . ?
C70 H70 0.9500 . ?
C73 C74 1.3900 . ?
C73 C78 1.3900 . ?
C74 H74 0.9500 . ?
C74 C75 1.3900 . ?
C75 H75 0.9500 . ?
C75 C76 1.3900 . ?
C76 H76 0.9500 . ?
C76 C77 1.3900 . ?
C77 H77 0.9500 . ?
C77 C78 1.3900 . ?
C78 H78 0.9500 . ?
C79 C81 1.415(16) . ?
C79 C84 1.377(16) . ?
C80 C83 1.409(17) . ?
C80 C87 1.380(16) . ?
C81 H81 0.9500 . ?
C81 C82 1.383(16) . ?
C82 H82 0.9500 . ?
C82 C86 1.334(18) . ?
C83 C89 1.387(15) . ?
C84 H84 0.9500 . ?
C84 C88 1.399(15) . ?
C86 H86 0.9500 . ?
C86 C88 1.401(18) . ?
C87 H87 0.9500 . ?
C87 C90 1.420(15) . ?
C88 H88 0.9500 . ?
C89 H89 0.9500 . ?
C89 C91 1.354(17) . ?
C90 H90 0.9500 . ?
C90 C91 1.358(19) . ?
C91 H91 0.9500 . ?
C92 H92 0.9500 . ?
C92 C93 1.3900 . ?
C92 C97 1.3900 . ?
C93 H93 0.9500 . ?
C93 C94 1.3900 . ?
C94 H94 0.9500 . ?
C94 C95 1.3900 . ?
C95 C96 1.3900 . ?
C96 H96 0.9500 . ?
C96 C97 1.3900 . ?
C97 H97 0.9500 . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C98 C99 1.65(3) . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
O14 C120 1.229(19) . ?
N13 H13 0.8800 . ?
N13 C119 1.403(8) . ?
N13 C120 1.382(7) . ?
N14 H14 0.8800 . ?
N14 C120 1.383(7) . ?
N14 C126 1.390(7) . ?
C100 C101 1.3900 . ?
C100 C105 1.3900 . ?
C101 H101 0.9500 . ?
C101 C102 1.3900 . ?
C102 H102 0.9500 . ?
C102 C103 1.3900 . ?
C103 H103 0.9500 . ?
C103 C104 1.3900 . ?
C104 H104 0.9500 . ?
C104 C105 1.3900 . ?
C105 H105 0.9500 . ?
C106 C107 1.3900 . ?
C106 C111 1.3900 . ?
C107 H107 0.9500 . ?
C107 C108 1.3900 . ?
C108 H108 0.9500 . ?
C108 C109 1.3900 . ?
C109 H109 0.9500 . ?
C109 C110 1.3900 . ?
C110 H110 0.9500 . ?
C110 C111 1.3900 . ?
C111 H111 0.9500 . ?
C112 H112 0.9500 . ?
C112 C113 1.3900 . ?
C112 C117 1.3900 . ?
C113 H113 0.9500 . ?
C113 C114 1.3900 . ?
C114 H114 0.9500 . ?
C114 C115 1.3900 . ?
C115 H115 0.9500 . ?
C115 C116 1.3900 . ?
C116 C117 1.3900 . ?
C117 H117 0.9500 . ?
C118 H11A 0.9800 . ?
C118 H11B 0.9800 . ?
C118 H11C 0.9800 . ?
C118 C119 1.479(10) . ?
C119 H11D 0.9900 . ?
C119 H11E 0.9900 . ?
C121 C122 1.3900 . ?
C121 C126 1.3900 . ?
C122 H122 0.9500 . ?
C122 C123 1.3900 . ?
C123 H123 0.9500 . ?
C123 C124 1.3900 . ?
C124 H124 0.9500 . ?
C124 C125 1.3900 . ?
C125 H125 0.9500 . ?
C125 C126 1.3900 . ?
C127 C128 1.3900 . ?
C127 C132 1.3900 . ?
C128 H128 0.9500 . ?
C128 C129 1.3900 . ?
C129 H129 0.9500 . ?
C129 C130 1.3900 . ?
C130 H130 0.9500 . ?
C130 C131 1.3900 . ?
C131 H131 0.9500 . ?
C131 C132 1.3900 . ?
C132 H132 0.9500 . ?
C268 H268 0.9500 . ?
C268 C269 1.3900 . ?
C268 C273 1.3900 . ?
C269 H269 0.9500 . ?
C269 C270 1.3900 . ?
C270 H270 0.9500 . ?
C270 C271 1.3900 . ?
C271 C272 1.3900 . ?
C272 H272 0.9500 . ?
C272 C273 1.3900 . ?
C273 H273 0.9500 . ?
C133 H133 0.9500 . ?
C133 C134 1.3900 . ?
C133 C138 1.3900 . ?
C134 H134 0.9500 . ?
C134 C135 1.3900 . ?
C135 H135 0.9500 . ?
C135 C136 1.3900 . ?
C136 H136 0.9500 . ?
C136 C137 1.3900 . ?
C137 C138 1.3900 . ?
C138 H138 0.9500 . ?
Cu2 Cu6 2.4722(6) . ?
Cu2 Cu7 2.4687(6) . ?
Cu2 Cu8 2.4758(7) . ?
Cu2 P4 2.2606(9) . ?
Cu2 C139 2.117(3) . ?
Cu2 C140 2.062(3) . ?
Cu2 C153 2.108(3) . ?
Cu6 P8 2.2330(9) . ?
Cu6 C139 2.105(3) . ?
Cu6 C141 2.136(3) . ?
Cu6 C153 2.016(3) . ?
Cu7 P5 2.2313(9) . ?
Cu7 C139 2.031(3) . ?
Cu7 C140 2.120(3) . ?
Cu7 C142 2.240(3) . ?
Cu8 P7 2.2387(10) . ?
Cu8 C140 2.041(3) . ?
Cu8 C152 2.180(3) . ?
Cu8 C153 2.113(3) . ?
P4 C143 1.829(4) . ?
P4 C145 1.833(4) . ?
P4 C154 1.827(4) . ?
P5 C144 1.821(4) . ?
P5 C149 1.824(4) . ?
P5 C167 1.816(4) . ?
P7 C146 1.829(4) . ?
P7 C150 1.823(4) . ?
P7 C170 1.822(4) . ?
P8 C159 1.827(4) . ?
P8 C226 1.821(9) . ?
P8 C232 1.855(5) . ?
P8 C244 1.813(4) . ?
P8 C253 1.821(4) . ?
O1 C239 1.252(7) . ?
O1 C250 1.085(18) . ?
O4 C155 1.209(5) . ?
N1 H1 0.8800 . ?
N1 C147 1.397(5) . ?
N1 C155 1.377(5) . ?
N5 H5A 0.8800 . ?
N5 H5B 0.8800 . ?
N5 C179 1.387(7) . ?
N5 C238 1.393(8) . ?
N5 C259 1.393(7) . ?
N9 H9 0.8800 . ?
N9 C155 1.335(7) . ?
N9 C224 1.453(7) . ?
C139 C141 1.227(5) . ?
C140 C142 1.229(4) . ?
C141 C151 1.456(5) . ?
C142 C148 1.451(4) . ?
C143 C166 1.391(5) . ?
C143 C169 1.392(5) . ?
C144 C158 1.389(5) . ?
C144 C182 1.391(6) . ?
C145 C160 1.398(5) . ?
C145 C172 1.386(5) . ?
C146 C173 1.390(6) . ?
C146 C189 1.379(6) . ?
C147 C148 1.405(5) . ?
C147 C176 1.395(5) . ?
C148 C156 1.390(5) . ?
C149 C180 1.383(6) . ?
C149 C183 1.390(6) . ?
C150 C157 1.399(5) . ?
C150 C162 1.378(6) . ?
C151 C163 1.390(5) . ?
C151 C171 1.405(6) . ?
C152 C153 1.233(5) . ?
C152 C164 1.450(5) . ?
C154 C161 1.391(5) . ?
C154 C185 1.386(5) . ?
C156 H156 0.9500 . ?
C156 C177 1.392(5) . ?
C157 H157 0.9500 . ?
C157 C178 1.379(6) . ?
C158 H158 0.9500 . ?
C158 C181 1.384(6) . ?
C159 C188 1.372(6) . ?
C159 C194 1.380(6) . ?
C160 H160 0.9500 . ?
C160 C175 1.380(6) . ?
C161 H161 0.9500 . ?
C161 C196 1.367(6) . ?
C162 H162 0.9500 . ?
C162 C205 1.385(7) . ?
C163 H163 0.9500 . ?
C163 C192 1.379(6) . ?
C164 C179 1.416(7) . ?
C164 C186 1.390(7) . ?
C165 H165 0.9500 . ?
C165 C170 1.379(6) . ?
C165 C208 1.385(6) . ?
C166 H166 0.9500 . ?
C166 C195 1.393(5) . ?
C167 C168 1.388(6) . ?
C167 C184 1.390(6) . ?
C168 H168 0.9500 . ?
C168 C222 1.400(7) . ?
C169 H169 0.9500 . ?
C169 C190 1.385(6) . ?
C170 C213 1.388(6) . ?
C171 C211 1.394(6) . ?
C171 N7 1.411(5) . ?
C171 N15 1.415(7) . ?
C172 H172 0.9500 . ?
C172 C200 1.396(6) . ?
C173 H173 0.9500 . ?
C173 C201 1.399(6) . ?
C174 H174 0.9500 . ?
C174 C187 1.357(8) . ?
C174 C207 1.369(8) . ?
C175 H175 0.9500 . ?
C175 C193 1.369(7) . ?
C176 H176 0.9500 . ?
C176 C191 1.374(7) . ?
C177 H177 0.9500 . ?
C177 C191 1.369(7) . ?
C178 H178 0.9500 . ?
C178 C197 1.373(8) . ?
C179 C212 1.397(7) . ?
C180 H180 0.9500 . ?
C180 C204 1.384(6) . ?
C181 H181 0.9500 . ?
C181 C209 1.345(8) . ?
C182 H182 0.9500 . ?
C182 C219 1.386(7) . ?
C183 H183 0.9500 . ?
C183 C199 1.397(7) . ?
C184 H184 0.9500 . ?
C184 C220 1.386(7) . ?
C185 H185 0.9500 . ?
C185 C216 1.381(7) . ?
C186 H186 0.9500 . ?
C186 C202 1.402(7) . ?
C187 H187 0.9500 . ?
C187 C194 1.380(6) . ?
C188 H188 0.9500 . ?
C188 C207 1.385(7) . ?
C189 H189 0.9500 . ?
C189 C217 1.393(7) . ?
C190 H190 0.9500 . ?
C190 C203 1.370(7) . ?
C191 H191 0.9500 . ?
C192 H192 0.9500 . ?
C192 C206 1.368(7) . ?
C193 H193 0.9500 . ?
C193 C200 1.369(7) . ?
C194 H194 0.9500 . ?
C195 H195 0.9500 . ?
C195 C203 1.380(6) . ?
C196 H196 0.9500 . ?
C196 C214 1.380(7) . ?
C197 H197 0.9500 . ?
C197 C205 1.377(8) . ?
C198 H198 0.9500 . ?
C198 C201 1.368(8) . ?
C198 C217 1.366(9) . ?
C199 H199 0.9500 . ?
C199 C210 1.373(9) . ?
C200 H200 0.9500 . ?
C201 H201 0.9500 . ?
C202 H202 0.9500 . ?
C202 C215 1.372(9) . ?
C203 H203 0.9500 . ?
C204 H204 0.9500 . ?
C204 C210 1.378(8) . ?
C205 H205 0.9500 . ?
C206 H206 0.9500 . ?
C206 C211 1.369(7) . ?
C207 H207 0.9500 . ?
C208 H208 0.9500 . ?
C208 C223 1.353(8) . ?
C209 H209 0.9500 . ?
C209 C219 1.386(8) . ?
C210 H210 0.9500 . ?
C211 H211 0.9500 . ?
C212 H212 0.9500 . ?
C212 C215 1.363(10) . ?
C213 H213 0.9500 . ?
C213 C221 1.381(7) . ?
C214 H214 0.9500 . ?
C214 C216 1.371(8) . ?
C215 H215 0.9500 . ?
C216 H216 0.9500 . ?
C217 H217 0.9500 . ?
C218 H218 0.9500 . ?
C218 C220 1.367(9) . ?
C218 C222 1.376(10) . ?
C219 H219 0.9500 . ?
C220 H220 0.9500 . ?
C221 H221 0.9500 . ?
C221 C223 1.369(8) . ?
C222 H222 0.9500 . ?
C223 H223 0.9500 . ?
C224 H22A 0.9900 . ?
C224 H22B 0.9900 . ?
C224 C225 1.430(10) . ?
C225 H22C 0.9800 . ?
C225 H22D 0.9800 . ?
C225 H22E 0.9800 . ?
O8 C238 1.262(11) . ?
N7 H7 0.8800 . ?
N7 C239 1.395(6) . ?
N10 H10 0.8800 . ?
N10 C238 1.389(9) . ?
N10 C240 1.410(8) . ?
N11 H11 0.8800 . ?
N11 C239 1.378(6) . ?
N11 C241 1.419(6) . ?
C226 C227 1.3900 . ?
C226 C231 1.3900 . ?
C227 H227 0.9500 . ?
C227 C228 1.3900 . ?
C228 H228 0.9500 . ?
C228 C229 1.3900 . ?
C229 H229 0.9500 . ?
C229 C230 1.3900 . ?
C230 H230 0.9500 . ?
C230 C231 1.3900 . ?
C231 H231 0.9500 . ?
C232 C233 1.3900 . ?
C232 C237 1.3900 . ?
C233 H233 0.9500 . ?
C233 C234 1.3900 . ?
C234 H234 0.9500 . ?
C234 C235 1.3900 . ?
C235 H235 0.9500 . ?
C235 C236 1.3900 . ?
C236 H236 0.9500 . ?
C236 C237 1.3900 . ?
C237 H237 0.9500 . ?
C240 H24A 0.9900 . ?
C240 H24B 0.9900 . ?
C240 C243 1.528(10) . ?
C241 H24C 0.9900 . ?
C241 H24D 0.9900 . ?
C241 C242 1.408(17) . ?
C242 H24E 0.9800 . ?
C242 H24F 0.9800 . ?
C242 H24G 0.9800 . ?
C243 H24H 0.9800 . ?
C243 H24I 0.9800 . ?
C243 H24J 0.9800 . ?
O15 C259 1.261(8) . ?
N15 H15 0.8800 . ?
N15 C250 1.405(8) . ?
N16 H16 0.8800 . ?
N16 C250 1.399(8) . ?
N16 C251 1.408(8) . ?
N17 H17 0.8800 . ?
N17 C259 1.382(8) . ?
N17 C260 1.419(7) . ?
C244 C245 1.3900 . ?
C244 C249 1.3900 . ?
C245 H245 0.9500 . ?
C245 C246 1.3900 . ?
C246 H246 0.9500 . ?
C246 C247 1.3900 . ?
C247 H247 0.9500 . ?
C247 C248 1.3900 . ?
C248 H248 0.9500 . ?
C248 C249 1.3900 . ?
C249 H249 0.9500 . ?
C251 H25A 0.9900 . ?
C251 H25B 0.9900 . ?
C251 C252 1.503(10) . ?
C252 H25C 0.9800 . ?
C252 H25D 0.9800 . ?
C252 H25E 0.9800 . ?
C253 C254 1.3900 . ?
C253 C258 1.3900 . ?
C254 H254 0.9500 . ?
C254 C255 1.3900 . ?
C255 H255 0.9500 . ?
C255 C256 1.3900 . ?
C256 H256 0.9500 . ?
C256 C257 1.3900 . ?
C257 H257 0.9500 . ?
C257 C258 1.3900 . ?
C258 H258 0.9500 . ?
C260 H26A 0.9900 . ?
C260 H26B 0.9900 . ?
C260 C261 1.486(9) . ?
C261 H26C 0.9800 . ?
C261 H26D 0.9800 . ?
C261 H26E 0.9800 . ?
O5 H5C 0.8400 . ?
O5 C262 1.393(10) . ?
C262 H26L 0.9800 . ?
C262 H26M 0.9800 . ?
C262 H26N 0.9800 . ?
O6 C263 1.149(5) . ?
O7 C263 1.251(5) . ?
C263 H263 0.9500 . ?
O10 H10A 0.8391 . ?
O10 C264 1.366(10) . ?
C264 H26O 0.9800 . ?
C264 H26P 0.9800 . ?
C264 H26Q 0.9800 . ?
C265 H26I 0.9799 . ?
C265 H26J 0.9800 . ?
C265 H26K 0.9797 . ?
C265 H26F 0.9804 . ?
C265 H26G 0.9801 . ?
C265 H26H 0.9797 . ?
C265 O16 1.424(9) . ?
C265 O11 1.385(8) . ?
O16 H16A 0.8049 . ?
O11 H11F 0.8400 . ?
O12 C266 1.205(6) . ?
O17 C266 1.115(8) . ?
C266 H266 0.9500 . ?
O20 H20A 0.8704 . ?
O20 H20B 0.8699 . ?
O13 H13A 0.8699 . ?
O13 H13B 0.8702 . ?
O18 C267 1.40(2) . ?
O19 C267 1.15(2) . ?
C267 H267 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
Cu3 Cu1 Cu5 101.59(2) . . ?
Cu4 Cu1 Cu3 99.53(2) . . ?
Cu4 Cu1 Cu5 101.43(2) . . ?
P1 Cu1 Cu3 120.26(3) . . ?
P1 Cu1 Cu4 114.35(3) . . ?
P1 Cu1 Cu5 116.67(3) . . ?
C1 Cu1 Cu3 127.47(9) . . ?
C1 Cu1 Cu4 52.78(9) . . ?
C1 Cu1 Cu5 54.57(8) . . ?
C1 Cu1 P1 112.14(9) . . ?
C1 Cu1 C10 103.57(12) . . ?
C3 Cu1 Cu3 54.07(9) . . ?
C3 Cu1 Cu4 126.24(9) . . ?
C3 Cu1 Cu5 52.79(9) . . ?
C3 Cu1 P1 119.39(9) . . ?
C3 Cu1 C1 103.11(12) . . ?
C3 Cu1 C10 102.86(13) . . ?
C10 Cu1 Cu3 52.18(9) . . ?
C10 Cu1 Cu4 53.82(8) . . ?
C10 Cu1 Cu5 129.27(9) . . ?
C10 Cu1 P1 114.00(9) . . ?
P3 Cu3 Cu1 144.73(3) . . ?
C3 Cu3 Cu1 53.05(9) . . ?
C3 Cu3 P3 151.30(9) . . ?
C3 Cu3 C16 34.04(13) . . ?
C10 Cu3 Cu1 53.91(9) . . ?
C10 Cu3 P3 103.35(9) . . ?
C10 Cu3 C3 103.53(12) . . ?
C10 Cu3 C16 137.09(13) . . ?
C16 Cu3 Cu1 86.53(10) . . ?
C16 Cu3 P3 119.48(10) . . ?
P6 Cu4 Cu1 151.26(4) . . ?
C1 Cu4 Cu1 53.92(8) . . ?
C1 Cu4 P6 104.49(9) . . ?
C1 Cu4 C10 104.61(12) . . ?
C1 Cu4 C11 138.67(12) . . ?
C10 Cu4 Cu1 53.77(9) . . ?
C10 Cu4 P6 150.80(9) . . ?
C10 Cu4 C11 34.10(12) . . ?
C11 Cu4 Cu1 86.79(9) . . ?
C11 Cu4 P6 116.83(9) . . ?
P2 Cu5 Cu1 146.54(3) . . ?
C1 Cu5 Cu1 52.93(8) . . ?
C1 Cu5 P2 151.96(9) . . ?
C1 Cu5 C9 33.19(12) . . ?
C3 Cu5 Cu1 53.28(9) . . ?
C3 Cu5 P2 105.15(9) . . ?
C3 Cu5 C1 102.04(12) . . ?
C3 Cu5 C9 135.00(12) . . ?
C9 Cu5 Cu1 85.13(8) . . ?
C9 Cu5 P2 119.81(9) . . ?
C2 P1 Cu1 113.49(11) . . ?
C2 P1 C20 103.37(16) . . ?
C2 P1 C127 105.3(3) . . ?
C20 P1 Cu1 115.61(12) . . ?
C20 P1 C127 104.3(3) . . ?
C79 P1 Cu1 117.1(5) . . ?
C79 P1 C2 99.6(5) . . ?
C79 P1 C20 105.6(5) . . ?
C127 P1 Cu1 113.6(3) . . ?
C4 P2 Cu5 121.57(11) . . ?
C7 P2 Cu5 112.25(11) . . ?
C7 P2 C4 102.55(15) . . ?
C15 P2 Cu5 110.95(11) . . ?
C15 P2 C4 104.12(16) . . ?
C15 P2 C7 103.61(16) . . ?
C66 P3 Cu3 116.08(19) . . ?
C73 P3 Cu3 104.0(3) . . ?
C73 P3 C66 106.9(4) . . ?
C73 P3 C95 100.3(3) . . ?
C95 P3 Cu3 123.59(15) . . ?
C95 P3 C66 103.9(2) . . ?
C100 P3 Cu3 124.6(3) . . ?
C100 P3 C106 109.4(3) . . ?
C106 P3 Cu3 105.00(19) . . ?
C271 P3 Cu3 110.8(5) . . ?
C271 P3 C100 98.4(6) . . ?
C271 P3 C106 107.7(5) . . ?
C8 P6 Cu4 111.77(11) . . ?
C8 P6 C116 102.5(3) . . ?
C14 P6 Cu4 111.61(11) . . ?
C14 P6 C8 104.94(16) . . ?
C14 P6 C116 107.2(4) . . ?
C116 P6 Cu4 117.7(4) . . ?
C137 P6 Cu4 117.4(5) . . ?
C137 P6 C8 109.8(4) . . ?
C137 P6 C14 100.1(5) . . ?
C21 N2 H2 116.3 . . ?
C27 N2 H2 116.3 . . ?
C27 N2 C21 127.4(3) . . ?
C19 N3 H3 115.6 . . ?
C41 N3 H3 115.6 . . ?
C41 N3 C19 128.9(4) . . ?
C27 N4 H4 119.0 . . ?
C27 N4 C71 122.1(4) . . ?
C71 N4 H4 119.0 . . ?
C41 N6 H6 118.9 . . ?
C41 N6 C62 122.1(5) . . ?
C62 N6 H6 118.9 . . ?
Cu1 C1 Cu5 72.50(9) . . ?
Cu4 C1 Cu1 73.30(10) . . ?
Cu4 C1 Cu5 133.33(16) . . ?
C9 C1 Cu1 145.2(3) . . ?
C9 C1 Cu4 141.3(2) . . ?
C9 C1 Cu5 76.6(2) . . ?
C6 C2 P1 117.7(3) . . ?
C6 C2 C23 118.2(3) . . ?
C23 C2 P1 124.2(3) . . ?
Cu1 C3 Cu3 72.87(10) . . ?
Cu5 C3 Cu1 73.93(11) . . ?
Cu5 C3 Cu3 135.23(16) . . ?
C16 C3 Cu1 145.2(3) . . ?
C16 C3 Cu3 74.3(2) . . ?
C16 C3 Cu5 140.1(3) . . ?
C25 C4 P2 122.9(3) . . ?
C53 C4 P2 119.3(3) . . ?
C53 C4 C25 117.8(3) . . ?
C7 C5 H5 119.7 . . ?
C28 C5 H5 119.7 . . ?
C28 C5 C7 120.6(4) . . ?
C2 C6 H6A 119.6 . . ?
C40 C6 C2 120.9(4) . . ?
C40 C6 H6A 119.6 . . ?
C5 C7 P2 118.8(3) . . ?
C5 C7 C18 118.6(3) . . ?
C18 C7 P2 122.5(3) . . ?
C12 C8 P6 122.7(3) . . ?
C12 C8 C33 119.1(4) . . ?
C33 C8 P6 118.2(3) . . ?
C1 C9 Cu5 70.22(19) . . ?
C1 C9 C17 162.2(3) . . ?
C17 C9 Cu5 127.5(2) . . ?
Cu1 C10 Cu4 72.42(10) . . ?
Cu3 C10 Cu1 73.91(11) . . ?
Cu3 C10 Cu4 132.40(16) . . ?
C11 C10 Cu1 144.0(3) . . ?
C11 C10 Cu3 141.8(3) . . ?
C11 C10 Cu4 75.5(2) . . ?
C10 C11 Cu4 70.4(2) . . ?
C10 C11 C13 161.5(3) . . ?
C13 C11 Cu4 128.1(2) . . ?
C8 C12 H12 120.0 . . ?
C8 C12 C47 120.0(4) . . ?
C47 C12 H12 120.0 . . ?
C21 C13 C11 120.1(4) . . ?
C36 C13 C11 120.6(4) . . ?
C36 C13 C21 119.2(4) . . ?
C24 C14 P6 119.1(3) . . ?
C24 C14 C39 118.7(4) . . ?
C39 C14 P6 122.3(3) . . ?
C32 C15 P2 124.1(3) . . ?
C32 C15 C35 118.6(4) . . ?
C35 C15 P2 117.3(3) . . ?
C3 C16 Cu3 71.6(2) . . ?
C3 C16 C80 163.7(8) . . ?
C3 C16 C121 162.3(5) . . ?
C80 C16 Cu3 123.2(7) . . ?
C121 C16 Cu3 124.3(5) . . ?
C19 C17 C9 121.2(3) . . ?
C19 C17 C22 119.1(3) . . ?
C22 C17 C9 119.7(3) . . ?
C7 C18 H18 119.8 . . ?
C44 C18 C7 120.4(4) . . ?
C44 C18 H18 119.8 . . ?
N3 C19 C17 116.7(3) . . ?
C34 C19 N3 123.9(4) . . ?
C34 C19 C17 119.3(4) . . ?
C50 C20 P1 118.9(3) . . ?
C56 C20 P1 123.1(3) . . ?
C56 C20 C50 117.9(4) . . ?
N2 C21 C13 117.0(3) . . ?
C42 C21 N2 123.6(4) . . ?
C42 C21 C13 119.3(4) . . ?
C17 C22 H22 119.4 . . ?
C37 C22 C17 121.2(4) . . ?
C37 C22 H22 119.4 . . ?
C2 C23 H23 119.5 . . ?
C45 C23 C2 121.0(4) . . ?
C45 C23 H23 119.5 . . ?
C14 C24 H24 119.5 . . ?
C38 C24 C14 121.0(4) . . ?
C38 C24 H24 119.5 . . ?
C4 C25 H25 119.8 . . ?
C26 C25 C4 120.4(4) . . ?
C26 C25 H25 119.8 . . ?
C25 C26 H26 119.6 . . ?
C29 C26 C25 120.8(4) . . ?
C29 C26 H26 119.6 . . ?
O2 C27 N2 122.4(5) . . ?
O2 C27 N4 123.9(4) . . ?
N4 C27 N2 113.6(4) . . ?
C5 C28 H28 119.9 . . ?
C31 C28 C5 120.3(4) . . ?
C31 C28 H28 119.9 . . ?
C26 C29 H29 120.6 . . ?
C54 C29 C26 118.9(4) . . ?
C54 C29 H29 120.6 . . ?
C47 C30 H30 119.8 . . ?
C48 C30 H30 119.8 . . ?
C48 C30 C47 120.4(4) . . ?
C28 C31 H31 120.2 . . ?
C44 C31 C28 119.7(4) . . ?
C44 C31 H31 120.2 . . ?
C15 C32 H32 119.9 . . ?
C15 C32 C59 120.3(5) . . ?
C59 C32 H32 119.9 . . ?
C8 C33 H33 120.0 . . ?
C8 C33 C48 119.9(4) . . ?
C48 C33 H33 120.0 . . ?
C19 C34 H34 119.9 . . ?
C43 C34 C19 120.3(4) . . ?
C43 C34 H34 119.9 . . ?
C15 C35 H35 119.7 . . ?
C15 C35 C52 120.7(4) . . ?
C52 C35 H35 119.7 . . ?
C13 C36 H36 119.7 . . ?
C58 C36 C13 120.7(5) . . ?
C58 C36 H36 119.7 . . ?
C22 C37 H37 120.6 . . ?
C43 C37 C22 118.7(5) . . ?
C43 C37 H37 120.6 . . ?
C24 C38 H38 120.0 . . ?
C46 C38 C24 120.0(4) . . ?
C46 C38 H38 120.0 . . ?
C14 C39 H39 120.0 . . ?
C51 C39 C14 120.0(4) . . ?
C51 C39 H39 120.0 . . ?
C6 C40 H40 119.9 . . ?
C6 C40 C49 120.2(4) . . ?
C49 C40 H40 119.9 . . ?
O3 C41 N3 121.8(5) . . ?
O3 C41 N6 123.3(4) . . ?
N6 C41 N3 114.9(4) . . ?
C21 C42 H42 120.0 . . ?
C60 C42 C21 119.9(5) . . ?
C60 C42 H42 120.0 . . ?
C34 C43 C37 121.5(4) . . ?
C34 C43 H43 119.3 . . ?
C37 C43 H43 119.3 . . ?
C18 C44 H44 119.8 . . ?
C31 C44 C18 120.4(4) . . ?
C31 C44 H44 119.8 . . ?
C23 C45 H45 119.8 . . ?
C23 C45 C49 120.4(4) . . ?
C49 C45 H45 119.8 . . ?
C38 C46 H46 120.2 . . ?
C51 C46 C38 119.5(4) . . ?
C51 C46 H46 120.2 . . ?
C12 C47 H47 119.8 . . ?
C30 C47 C12 120.5(4) . . ?
C30 C47 H47 119.8 . . ?
C30 C48 C33 120.2(4) . . ?
C30 C48 H48 119.9 . . ?
C33 C48 H48 119.9 . . ?
C40 C49 H49 120.3 . . ?
C45 C49 C40 119.4(4) . . ?
C45 C49 H49 120.3 . . ?
C20 C50 H50 119.6 . . ?
C20 C50 C55 120.9(5) . . ?
C55 C50 H50 119.6 . . ?
C39 C51 H51 119.6 . . ?
C46 C51 C39 120.8(4) . . ?
C46 C51 H51 119.6 . . ?
C35 C52 H52 120.1 . . ?
C57 C52 C35 119.7(5) . . ?
C57 C52 H52 120.1 . . ?
C4 C53 H53 119.5 . . ?
C54 C53 C4 120.9(4) . . ?
C54 C53 H53 119.5 . . ?
C29 C54 C53 121.2(4) . . ?
C29 C54 H54 119.4 . . ?
C53 C54 H54 119.4 . . ?
C50 C55 H55 119.7 . . ?
C61 C55 C50 120.6(5) . . ?
C61 C55 H55 119.7 . . ?
C20 C56 H56 119.5 . . ?
C20 C56 C63 121.0(5) . . ?
C63 C56 H56 119.5 . . ?
C52 C57 H57 120.0 . . ?
C59 C57 C52 120.0(4) . . ?
C59 C57 H57 120.0 . . ?
C36 C58 H58 120.2 . . ?
C60 C58 C36 119.5(5) . . ?
C60 C58 H58 120.2 . . ?
C32 C59 H59 119.6 . . ?
C57 C59 C32 120.7(5) . . ?
C57 C59 H59 119.6 . . ?
C42 C60 H60 119.3 . . ?
C58 C60 C42 121.4(4) . . ?
C58 C60 H60 119.3 . . ?
C55 C61 H61 120.3 . . ?
C55 C61 C63 119.4(5) . . ?
C63 C61 H61 120.3 . . ?
N6 C62 H62A 109.0 . . ?
N6 C62 H62B 109.0 . . ?
N6 C62 C64 112.7(6) . . ?
H62A C62 H62B 107.8 . . ?
C64 C62 H62A 109.0 . . ?
C64 C62 H62B 109.0 . . ?
C56 C63 H63 120.0 . . ?
C61 C63 C56 120.0(5) . . ?
C61 C63 H63 120.0 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N4 C71 H71A 109.3 . . ?
N4 C71 H71B 109.3 . . ?
H71A C71 H71B 108.0 . . ?
C72 C71 N4 111.6(5) . . ?
C72 C71 H71A 109.3 . . ?
C72 C71 H71B 109.3 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C83 N8 H8 114.4 . . ?
C85 N8 H8 114.4 . . ?
C85 N8 C83 131.2(14) . . ?
C85 N12 H12A 120.7 . . ?
C85 N12 C98 118.7(16) . . ?
C98 N12 H12A 120.7 . . ?
C66 C65 H65 120.0 . . ?
C66 C65 C70 120.0 . . ?
C70 C65 H65 120.0 . . ?
C65 C66 P3 121.1(3) . . ?
C67 C66 P3 118.8(3) . . ?
C67 C66 C65 120.0 . . ?
C66 C67 H67 120.0 . . ?
C68 C67 C66 120.0 . . ?
C68 C67 H67 120.0 . . ?
C67 C68 H68 120.0 . . ?
C67 C68 C69 120.0 . . ?
C69 C68 H68 120.0 . . ?
C68 C69 H69 120.0 . . ?
C70 C69 C68 120.0 . . ?
C70 C69 H69 120.0 . . ?
C65 C70 H70 120.0 . . ?
C69 C70 C65 120.0 . . ?
C69 C70 H70 120.0 . . ?
C74 C73 P3 123.5(5) . . ?
C74 C73 C78 120.0 . . ?
C78 C73 P3 116.0(5) . . ?
C73 C74 H74 120.0 . . ?
C73 C74 C75 120.0 . . ?
C75 C74 H74 120.0 . . ?
C74 C75 H75 120.0 . . ?
C74 C75 C76 120.0 . . ?
C76 C75 H75 120.0 . . ?
C75 C76 H76 120.0 . . ?
C77 C76 C75 120.0 . . ?
C77 C76 H76 120.0 . . ?
C76 C77 H77 120.0 . . ?
C76 C77 C78 120.0 . . ?
C78 C77 H77 120.0 . . ?
C73 C78 H78 120.0 . . ?
C77 C78 C73 120.0 . . ?
C77 C78 H78 120.0 . . ?
C81 C79 P1 121.8(11) . . ?
C84 C79 P1 121.0(11) . . ?
C84 C79 C81 117.2(10) . . ?
C83 C80 C16 124.2(12) . . ?
C87 C80 C16 115.3(12) . . ?
C87 C80 C83 120.4(10) . . ?
C79 C81 H81 120.4 . . ?
C82 C81 C79 119.1(12) . . ?
C82 C81 H81 120.4 . . ?
C81 C82 H82 118.9 . . ?
C86 C82 C81 122.3(12) . . ?
C86 C82 H82 118.9 . . ?
N8 C83 C80 120.6(12) . . ?
C89 C83 N8 120.7(14) . . ?
C89 C83 C80 118.7(12) . . ?
C79 C84 H84 118.1 . . ?
C79 C84 C88 123.8(11) . . ?
C88 C84 H84 118.1 . . ?
O9 C85 N8 121.8(13) . . ?
O9 C85 N12 124.8(14) . . ?
N12 C85 N8 113.3(11) . . ?
C82 C86 H86 119.3 . . ?
C82 C86 C88 121.4(11) . . ?
C88 C86 H86 119.3 . . ?
C80 C87 H87 120.4 . . ?
C80 C87 C90 119.2(12) . . ?
C90 C87 H87 120.4 . . ?
C84 C88 C86 116.2(11) . . ?
C84 C88 H88 121.9 . . ?
C86 C88 H88 121.9 . . ?
C83 C89 H89 120.0 . . ?
C91 C89 C83 120.0(12) . . ?
C91 C89 H89 120.0 . . ?
C87 C90 H90 120.7 . . ?
C91 C90 C87 118.5(11) . . ?
C91 C90 H90 120.7 . . ?
C89 C91 C90 122.9(11) . . ?
C89 C91 H91 118.5 . . ?
C90 C91 H91 118.5 . . ?
C93 C92 H92 120.0 . . ?
C93 C92 C97 120.0 . . ?
C97 C92 H92 120.0 . . ?
C92 C93 H93 120.0 . . ?
C94 C93 C92 120.0 . . ?
C94 C93 H93 120.0 . . ?
C93 C94 H94 120.0 . . ?
C93 C94 C95 120.0 . . ?
C95 C94 H94 120.0 . . ?
C94 C95 P3 117.6(3) . . ?
C94 C95 C96 120.0 . . ?
C96 C95 P3 122.3(3) . . ?
C95 C96 H96 120.0 . . ?
C97 C96 C95 120.0 . . ?
C97 C96 H96 120.0 . . ?
C92 C97 H97 120.0 . . ?
C96 C97 C92 120.0 . . ?
C96 C97 H97 120.0 . . ?
N12 C98 H98A 109.6 . . ?
N12 C98 H98B 109.6 . . ?
N12 C98 C99 110.5(17) . . ?
H98A C98 H98B 108.1 . . ?
C99 C98 H98A 109.6 . . ?
C99 C98 H98B 109.6 . . ?
C98 C99 H99A 109.5 . . ?
C98 C99 H99B 109.5 . . ?
C98 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C119 N13 H13 118.8 . . ?
C120 N13 H13 118.8 . . ?
C120 N13 C119 122.5(13) . . ?
C120 N14 H14 117.0 . . ?
C120 N14 C126 126.0(10) . . ?
C126 N14 H14 117.0 . . ?
C101 C100 P3 122.3(5) . . ?
C101 C100 C105 120.0 . . ?
C105 C100 P3 117.4(5) . . ?
C100 C101 H101 120.0 . . ?
C102 C101 C100 120.0 . . ?
C102 C101 H101 120.0 . . ?
C101 C102 H102 120.0 . . ?
C101 C102 C103 120.0 . . ?
C103 C102 H102 120.0 . . ?
C102 C103 H103 120.0 . . ?
C104 C103 C102 120.0 . . ?
C104 C103 H103 120.0 . . ?
C103 C104 H104 120.0 . . ?
C103 C104 C105 120.0 . . ?
C105 C104 H104 120.0 . . ?
C100 C105 H105 120.0 . . ?
C104 C105 C100 120.0 . . ?
C104 C105 H105 120.0 . . ?
C107 C106 P3 116.8(3) . . ?
C107 C106 C111 120.0 . . ?
C111 C106 P3 123.0(3) . . ?
C106 C107 H107 120.0 . . ?
C106 C107 C108 120.0 . . ?
C108 C107 H107 120.0 . . ?
C107 C108 H108 120.0 . . ?
C109 C108 C107 120.0 . . ?
C109 C108 H108 120.0 . . ?
C108 C109 H109 120.0 . . ?
C108 C109 C110 120.0 . . ?
C110 C109 H109 120.0 . . ?
C109 C110 H110 120.0 . . ?
C109 C110 C111 120.0 . . ?
C111 C110 H110 120.0 . . ?
C106 C111 H111 120.0 . . ?
C110 C111 C106 120.0 . . ?
C110 C111 H111 120.0 . . ?
C113 C112 H112 120.0 . . ?
C113 C112 C117 120.0 . . ?
C117 C112 H112 120.0 . . ?
C112 C113 H113 120.0 . . ?
C112 C113 C114 120.0 . . ?
C114 C113 H113 120.0 . . ?
C113 C114 H114 120.0 . . ?
C115 C114 C113 120.0 . . ?
C115 C114 H114 120.0 . . ?
C114 C115 H115 120.0 . . ?
C114 C115 C116 120.0 . . ?
C116 C115 H115 120.0 . . ?
C115 C116 P6 118.1(5) . . ?
C117 C116 P6 121.9(5) . . ?
C117 C116 C115 120.0 . . ?
C112 C117 H117 120.0 . . ?
C116 C117 C112 120.0 . . ?
C116 C117 H117 120.0 . . ?
H11A C118 H11B 109.5 . . ?
H11A C118 H11C 109.5 . . ?
H11B C118 H11C 109.5 . . ?
C119 C118 H11A 109.5 . . ?
C119 C118 H11B 109.5 . . ?
C119 C118 H11C 109.5 . . ?
N13 C119 C118 108.7(13) . . ?
N13 C119 H11D 110.0 . . ?
N13 C119 H11E 110.0 . . ?
C118 C119 H11D 110.0 . . ?
C118 C119 H11E 110.0 . . ?
H11D C119 H11E 108.3 . . ?
O14 C120 N13 120.4(11) . . ?
O14 C120 N14 124.2(10) . . ?
N13 C120 N14 115.2(10) . . ?
C122 C121 C16 121.6(5) . . ?
C122 C121 C126 120.0 . . ?
C126 C121 C16 118.4(5) . . ?
C121 C122 H122 120.0 . . ?
C123 C122 C121 120.0 . . ?
C123 C122 H122 120.0 . . ?
C122 C123 H123 120.0 . . ?
C122 C123 C124 120.0 . . ?
C124 C123 H123 120.0 . . ?
C123 C124 H124 120.0 . . ?
C123 C124 C125 120.0 . . ?
C125 C124 H124 120.0 . . ?
C124 C125 H125 120.0 . . ?
C126 C125 C124 120.0 . . ?
C126 C125 H125 120.0 . . ?
N14 C126 C121 114.9(8) . . ?
N14 C126 C125 125.1(8) . . ?
C125 C126 C121 120.0 . . ?
C128 C127 P1 116.8(4) . . ?
C128 C127 C132 120.0 . . ?
C132 C127 P1 123.1(4) . . ?
C127 C128 H128 120.0 . . ?
C129 C128 C127 120.0 . . ?
C129 C128 H128 120.0 . . ?
C128 C129 H129 120.0 . . ?
C128 C129 C130 120.0 . . ?
C130 C129 H129 120.0 . . ?
C129 C130 H130 120.0 . . ?
C131 C130 C129 120.0 . . ?
C131 C130 H130 120.0 . . ?
C130 C131 H131 120.0 . . ?
C130 C131 C132 120.0 . . ?
C132 C131 H131 120.0 . . ?
C127 C132 H132 120.0 . . ?
C131 C132 C127 120.0 . . ?
C131 C132 H132 120.0 . . ?
C269 C268 H268 120.0 . . ?
C269 C268 C273 120.0 . . ?
C273 C268 H268 120.0 . . ?
C268 C269 H269 120.0 . . ?
C268 C269 C270 120.0 . . ?
C270 C269 H269 120.0 . . ?
C269 C270 H270 120.0 . . ?
C269 C270 C271 120.0 . . ?
C271 C270 H270 120.0 . . ?
C270 C271 P3 126.1(8) . . ?
C272 C271 P3 113.8(8) . . ?
C272 C271 C270 120.0 . . ?
C271 C272 H272 120.0 . . ?
C271 C272 C273 120.0 . . ?
C273 C272 H272 120.0 . . ?
C268 C273 H273 120.0 . . ?
C272 C273 C268 120.0 . . ?
C272 C273 H273 120.0 . . ?
C134 C133 H133 120.0 . . ?
C134 C133 C138 120.0 . . ?
C138 C133 H133 120.0 . . ?
C133 C134 H134 120.0 . . ?
C135 C134 C133 120.0 . . ?
C135 C134 H134 120.0 . . ?
C134 C135 H135 120.0 . . ?
C136 C135 C134 120.0 . . ?
C136 C135 H135 120.0 . . ?
C135 C136 H136 120.0 . . ?
C135 C136 C137 120.0 . . ?
C137 C136 H136 120.0 . . ?
C136 C137 P6 115.3(6) . . ?
C138 C137 P6 124.5(6) . . ?
C138 C137 C136 120.0 . . ?
C133 C138 H138 120.0 . . ?
C137 C138 C133 120.0 . . ?
C137 C138 H138 120.0 . . ?
Cu6 Cu2 Cu8 100.24(2) . . ?
Cu7 Cu2 Cu6 99.64(2) . . ?
Cu7 Cu2 Cu8 100.57(2) . . ?
P4 Cu2 Cu6 113.94(3) . . ?
P4 Cu2 Cu7 116.40(3) . . ?
P4 Cu2 Cu8 122.48(3) . . ?
C139 Cu2 Cu6 53.93(9) . . ?
C139 Cu2 Cu7 51.87(8) . . ?
C139 Cu2 Cu8 127.05(9) . . ?
C139 Cu2 P4 110.48(9) . . ?
C140 Cu2 Cu6 127.81(9) . . ?
C140 Cu2 Cu7 54.91(8) . . ?
C140 Cu2 Cu8 52.51(8) . . ?
C140 Cu2 P4 118.20(9) . . ?
C140 Cu2 C139 103.66(12) . . ?
C140 Cu2 C153 103.01(12) . . ?
C153 Cu2 Cu6 51.47(9) . . ?
C153 Cu2 Cu7 125.39(9) . . ?
C153 Cu2 Cu8 54.17(9) . . ?
C153 Cu2 P4 117.76(9) . . ?
C153 Cu2 C139 101.65(13) . . ?
P8 Cu6 Cu2 154.61(3) . . ?
C139 Cu6 Cu2 54.40(9) . . ?
C139 Cu6 P8 143.37(9) . . ?
C139 Cu6 C141 33.63(12) . . ?
C141 Cu6 Cu2 86.83(9) . . ?
C141 Cu6 P8 109.96(9) . . ?
C153 Cu6 Cu2 54.90(9) . . ?
C153 Cu6 P8 111.27(9) . . ?
C153 Cu6 C139 105.27(12) . . ?
C153 Cu6 C141 138.77(13) . . ?
P5 Cu7 Cu2 150.30(4) . . ?
P5 Cu7 C142 107.41(8) . . ?
C139 Cu7 Cu2 55.11(9) . . ?
C139 Cu7 P5 115.29(9) . . ?
C139 Cu7 C140 104.67(12) . . ?
C139 Cu7 C142 136.93(12) . . ?
C140 Cu7 Cu2 52.75(8) . . ?
C140 Cu7 P5 137.89(9) . . ?
C140 Cu7 C142 32.59(11) . . ?
C142 Cu7 Cu2 84.74(8) . . ?
P7 Cu8 Cu2 143.73(4) . . ?
C140 Cu8 Cu2 53.27(9) . . ?
C140 Cu8 P7 109.52(9) . . ?
C140 Cu8 C152 136.83(13) . . ?
C140 Cu8 C153 103.56(12) . . ?
C152 Cu8 Cu2 86.10(10) . . ?
C152 Cu8 P7 112.55(10) . . ?
C153 Cu8 Cu2 54.00(9) . . ?
C153 Cu8 P7 143.48(9) . . ?
C153 Cu8 C152 33.32(13) . . ?
C143 P4 Cu2 116.61(12) . . ?
C143 P4 C145 103.92(16) . . ?
C145 P4 Cu2 115.23(11) . . ?
C154 P4 Cu2 114.02(12) . . ?
C154 P4 C143 103.97(16) . . ?
C154 P4 C145 101.26(17) . . ?
C144 P5 Cu7 113.90(12) . . ?
C144 P5 C149 103.21(17) . . ?
C149 P5 Cu7 117.61(11) . . ?
C167 P5 Cu7 111.62(13) . . ?
C167 P5 C144 106.73(17) . . ?
C167 P5 C149 102.55(18) . . ?
C146 P7 Cu8 115.48(12) . . ?
C150 P7 Cu8 119.53(14) . . ?
C150 P7 C146 101.91(17) . . ?
C170 P7 Cu8 108.18(13) . . ?
C170 P7 C146 102.89(19) . . ?
C170 P7 C150 107.38(17) . . ?
C159 P8 Cu6 115.49(12) . . ?
C159 P8 C232 100.2(3) . . ?
C226 P8 Cu6 108.2(4) . . ?
C226 P8 C159 107.4(4) . . ?
C226 P8 C232 108.5(5) . . ?
C232 P8 Cu6 116.5(2) . . ?
C244 P8 Cu6 113.0(2) . . ?
C244 P8 C159 108.8(3) . . ?
C244 P8 C253 105.9(3) . . ?
C253 P8 Cu6 111.88(16) . . ?
C253 P8 C159 100.8(2) . . ?
C147 N1 H1 117.0 . . ?
C155 N1 H1 117.0 . . ?
C155 N1 C147 125.9(3) . . ?
C179 N5 H5A 118.8 . . ?
C179 N5 H5B 114.4 . . ?
C179 N5 C238 122.5(10) . . ?
C179 N5 C259 131.3(6) . . ?
C238 N5 H5A 118.8 . . ?
C259 N5 H5B 114.4 . . ?
C155 N9 H9 118.8 . . ?
C155 N9 C224 122.3(5) . . ?
C224 N9 H9 118.8 . . ?
Cu6 C139 Cu2 71.67(10) . . ?
Cu7 C139 Cu2 73.01(11) . . ?
Cu7 C139 Cu6 131.77(16) . . ?
C141 C139 Cu2 142.1(3) . . ?
C141 C139 Cu6 74.6(2) . . ?
C141 C139 Cu7 144.6(3) . . ?
Cu2 C140 Cu7 72.34(10) . . ?
Cu8 C140 Cu2 74.22(10) . . ?
Cu8 C140 Cu7 132.12(15) . . ?
C142 C140 Cu2 148.8(3) . . ?
C142 C140 Cu7 79.1(2) . . ?
C142 C140 Cu8 136.3(3) . . ?
C139 C141 Cu6 71.8(2) . . ?
C139 C141 C151 162.4(3) . . ?
C151 C141 Cu6 124.8(2) . . ?
C140 C142 Cu7 68.35(19) . . ?
C140 C142 C148 166.6(3) . . ?
C148 C142 Cu7 123.9(2) . . ?
C166 C143 P4 118.7(3) . . ?
C166 C143 C169 118.4(3) . . ?
C169 C143 P4 122.9(3) . . ?
C158 C144 P5 124.0(3) . . ?
C158 C144 C182 118.0(4) . . ?
C182 C144 P5 117.9(3) . . ?
C160 C145 P4 123.1(3) . . ?
C172 C145 P4 118.3(3) . . ?
C172 C145 C160 118.6(4) . . ?
C173 C146 P7 117.9(3) . . ?
C189 C146 P7 123.2(3) . . ?
C189 C146 C173 118.8(4) . . ?
N1 C147 C148 119.1(3) . . ?
C176 C147 N1 122.2(4) . . ?
C176 C147 C148 118.7(4) . . ?
C147 C148 C142 119.4(3) . . ?
C156 C148 C142 121.1(3) . . ?
C156 C148 C147 119.4(3) . . ?
C180 C149 P5 117.3(3) . . ?
C180 C149 C183 119.2(4) . . ?
C183 C149 P5 123.5(3) . . ?
C157 C150 P7 121.9(3) . . ?
C162 C150 P7 118.5(3) . . ?
C162 C150 C157 119.6(4) . . ?
C163 C151 C141 121.9(3) . . ?
C163 C151 C171 119.2(3) . . ?
C171 C151 C141 119.0(3) . . ?
C153 C152 Cu8 70.3(2) . . ?
C153 C152 C164 166.0(4) . . ?
C164 C152 Cu8 123.5(3) . . ?
Cu2 C153 Cu8 71.82(10) . . ?
Cu6 C153 Cu2 73.62(11) . . ?
Cu6 C153 Cu8 133.74(16) . . ?
C152 C153 Cu2 143.6(3) . . ?
C152 C153 Cu6 142.7(3) . . ?
C152 C153 Cu8 76.3(2) . . ?
C161 C154 P4 117.4(3) . . ?
C185 C154 P4 124.3(3) . . ?
C185 C154 C161 118.3(4) . . ?
O4 C155 N1 123.2(5) . . ?
O4 C155 N9 123.4(5) . . ?
N9 C155 N1 113.4(4) . . ?
C148 C156 H156 119.6 . . ?
C148 C156 C177 120.8(4) . . ?
C177 C156 H156 119.6 . . ?
C150 C157 H157 120.2 . . ?
C178 C157 C150 119.5(4) . . ?
C178 C157 H157 120.2 . . ?
C144 C158 H158 119.9 . . ?
C181 C158 C144 120.3(4) . . ?
C181 C158 H158 119.9 . . ?
C188 C159 P8 122.2(3) . . ?
C188 C159 C194 118.5(4) . . ?
C194 C159 P8 119.2(3) . . ?
C145 C160 H160 119.9 . . ?
C175 C160 C145 120.2(4) . . ?
C175 C160 H160 119.9 . . ?
C154 C161 H161 119.5 . . ?
C196 C161 C154 121.1(4) . . ?
C196 C161 H161 119.5 . . ?
C150 C162 H162 120.0 . . ?
C150 C162 C205 120.1(4) . . ?
C205 C162 H162 120.0 . . ?
C151 C163 H163 119.4 . . ?
C192 C163 C151 121.1(4) . . ?
C192 C163 H163 119.4 . . ?
C179 C164 C152 119.9(4) . . ?
C186 C164 C152 120.2(4) . . ?
C186 C164 C179 119.9(4) . . ?
C170 C165 H165 119.6 . . ?
C170 C165 C208 120.8(4) . . ?
C208 C165 H165 119.6 . . ?
C143 C166 H166 119.5 . . ?
C143 C166 C195 120.9(4) . . ?
C195 C166 H166 119.5 . . ?
C168 C167 P5 123.4(3) . . ?
C168 C167 C184 119.1(4) . . ?
C184 C167 P5 117.4(3) . . ?
C167 C168 H168 120.2 . . ?
C167 C168 C222 119.5(5) . . ?
C222 C168 H168 120.2 . . ?
C143 C169 H169 119.8 . . ?
C190 C169 C143 120.4(4) . . ?
C190 C169 H169 119.8 . . ?
C165 C170 P7 117.7(3) . . ?
C165 C170 C213 118.5(4) . . ?
C213 C170 P7 123.8(3) . . ?
C151 C171 N7 115.2(4) . . ?
C151 C171 N15 119.2(7) . . ?
C211 C171 C151 118.7(4) . . ?
C211 C171 N7 125.5(5) . . ?
C211 C171 N15 118.8(7) . . ?
C145 C172 H172 119.8 . . ?
C145 C172 C200 120.5(4) . . ?
C200 C172 H172 119.8 . . ?
C146 C173 H173 120.1 . . ?
C146 C173 C201 119.8(5) . . ?
C201 C173 H173 120.1 . . ?
C187 C174 H174 120.6 . . ?
C187 C174 C207 118.7(5) . . ?
C207 C174 H174 120.6 . . ?
C160 C175 H175 119.8 . . ?
C193 C175 C160 120.5(4) . . ?
C193 C175 H175 119.8 . . ?
C147 C176 H176 119.7 . . ?
C191 C176 C147 120.6(4) . . ?
C191 C176 H176 119.7 . . ?
C156 C177 H177 120.5 . . ?
C191 C177 C156 119.0(4) . . ?
C191 C177 H177 120.5 . . ?
C157 C178 H178 119.6 . . ?
C197 C178 C157 120.7(4) . . ?
C197 C178 H178 119.6 . . ?
N5 C179 C164 118.5(4) . . ?
N5 C179 C212 122.7(5) . . ?
C212 C179 C164 118.8(5) . . ?
C149 C180 H180 119.6 . . ?
C149 C180 C204 120.9(5) . . ?
C204 C180 H180 119.6 . . ?
C158 C181 H181 119.3 . . ?
C209 C181 C158 121.4(4) . . ?
C209 C181 H181 119.3 . . ?
C144 C182 H182 119.6 . . ?
C219 C182 C144 120.9(4) . . ?
C219 C182 H182 119.6 . . ?
C149 C183 H183 120.1 . . ?
C149 C183 C199 119.8(5) . . ?
C199 C183 H183 120.1 . . ?
C167 C184 H184 119.9 . . ?
C220 C184 C167 120.2(5) . . ?
C220 C184 H184 119.9 . . ?
C154 C185 H185 119.8 . . ?
C216 C185 C154 120.4(4) . . ?
C216 C185 H185 119.8 . . ?
C164 C186 H186 120.0 . . ?
C164 C186 C202 119.9(5) . . ?
C202 C186 H186 120.0 . . ?
C174 C187 H187 119.5 . . ?
C174 C187 C194 121.1(5) . . ?
C194 C187 H187 119.5 . . ?
C159 C188 H188 119.9 . . ?
C159 C188 C207 120.2(5) . . ?
C207 C188 H188 119.9 . . ?
C146 C189 H189 119.7 . . ?
C146 C189 C217 120.7(5) . . ?
C217 C189 H189 119.7 . . ?
C169 C190 H190 119.7 . . ?
C203 C190 C169 120.6(4) . . ?
C203 C190 H190 119.7 . . ?
C176 C191 H191 119.3 . . ?
C177 C191 C176 121.3(4) . . ?
C177 C191 H191 119.3 . . ?
C163 C192 H192 120.4 . . ?
C206 C192 C163 119.3(4) . . ?
C206 C192 H192 120.4 . . ?
C175 C193 H193 119.8 . . ?
C175 C193 C200 120.4(4) . . ?
C200 C193 H193 119.8 . . ?
C159 C194 C187 120.5(5) . . ?
C159 C194 H194 119.8 . . ?
C187 C194 H194 119.8 . . ?
C166 C195 H195 120.3 . . ?
C203 C195 C166 119.4(4) . . ?
C203 C195 H195 120.3 . . ?
C161 C196 H196 120.0 . . ?
C161 C196 C214 120.1(4) . . ?
C214 C196 H196 120.0 . . ?
C178 C197 H197 120.1 . . ?
C178 C197 C205 119.8(5) . . ?
C205 C197 H197 120.1 . . ?
C201 C198 H198 120.2 . . ?
C217 C198 H198 120.2 . . ?
C217 C198 C201 119.7(5) . . ?
C183 C199 H199 120.0 . . ?
C210 C199 C183 120.0(5) . . ?
C210 C199 H199 120.0 . . ?
C172 C200 H200 120.1 . . ?
C193 C200 C172 119.8(5) . . ?
C193 C200 H200 120.1 . . ?
C173 C201 H201 119.6 . . ?
C198 C201 C173 120.7(5) . . ?
C198 C201 H201 119.6 . . ?
C186 C202 H202 120.4 . . ?
C215 C202 C186 119.1(6) . . ?
C215 C202 H202 120.4 . . ?
C190 C203 C195 120.2(4) . . ?
C190 C203 H203 119.9 . . ?
C195 C203 H203 119.9 . . ?
C180 C204 H204 120.2 . . ?
C210 C204 C180 119.6(5) . . ?
C210 C204 H204 120.2 . . ?
C162 C205 H205 119.8 . . ?
C197 C205 C162 120.3(5) . . ?
C197 C205 H205 119.8 . . ?
C192 C206 H206 119.5 . . ?
C192 C206 C211 121.1(4) . . ?
C211 C206 H206 119.5 . . ?
C174 C207 C188 121.0(5) . . ?
C174 C207 H207 119.5 . . ?
C188 C207 H207 119.5 . . ?
C165 C208 H208 120.0 . . ?
C223 C208 C165 120.1(5) . . ?
C223 C208 H208 120.0 . . ?
C181 C209 H209 120.1 . . ?
C181 C209 C219 119.8(4) . . ?
C219 C209 H209 120.1 . . ?
C199 C210 C204 120.5(5) . . ?
C199 C210 H210 119.8 . . ?
C204 C210 H210 119.8 . . ?
C171 C211 H211 119.7 . . ?
C206 C211 C171 120.7(5) . . ?
C206 C211 H211 119.7 . . ?
C179 C212 H212 119.9 . . ?
C215 C212 C179 120.1(6) . . ?
C215 C212 H212 119.9 . . ?
C170 C213 H213 120.0 . . ?
C221 C213 C170 120.0(5) . . ?
C221 C213 H213 120.0 . . ?
C196 C214 H214 120.2 . . ?
C216 C214 C196 119.7(4) . . ?
C216 C214 H214 120.2 . . ?
C202 C215 H215 118.9 . . ?
C212 C215 C202 122.1(5) . . ?
C212 C215 H215 118.9 . . ?
C185 C216 H216 119.8 . . ?
C214 C216 C185 120.4(4) . . ?
C214 C216 H216 119.8 . . ?
C189 C217 H217 119.8 . . ?
C198 C217 C189 120.4(6) . . ?
C198 C217 H217 119.8 . . ?
C220 C218 H218 120.4 . . ?
C220 C218 C222 119.2(5) . . ?
C222 C218 H218 120.4 . . ?
C182 C219 C209 119.6(5) . . ?
C182 C219 H219 120.2 . . ?
C209 C219 H219 120.2 . . ?
C184 C220 H220 119.5 . . ?
C218 C220 C184 121.0(5) . . ?
C218 C220 H220 119.5 . . ?
C213 C221 H221 119.7 . . ?
C223 C221 C213 120.5(5) . . ?
C223 C221 H221 119.7 . . ?
C168 C222 H222 119.6 . . ?
C218 C222 C168 120.9(6) . . ?
C218 C222 H222 119.6 . . ?
C208 C223 C221 120.1(5) . . ?
C208 C223 H223 119.9 . . ?
C221 C223 H223 119.9 . . ?
N9 C224 H22A 108.9 . . ?
N9 C224 H22B 108.9 . . ?
H22A C224 H22B 107.7 . . ?
C225 C224 N9 113.3(6) . . ?
C225 C224 H22A 108.9 . . ?
C225 C224 H22B 108.9 . . ?
C224 C225 H22C 109.5 . . ?
C224 C225 H22D 109.5 . . ?
C224 C225 H22E 109.5 . . ?
H22C C225 H22D 109.5 . . ?
H22C C225 H22E 109.5 . . ?
H22D C225 H22E 109.5 . . ?
C171 N7 H7 117.8 . . ?
C239 N7 C171 124.5(6) . . ?
C239 N7 H7 117.8 . . ?
C238 N10 H10 122.4 . . ?
C238 N10 C240 115.1(19) . . ?
C240 N10 H10 122.4 . . ?
C239 N11 H11 118.9 . . ?
C239 N11 C241 122.2(6) . . ?
C241 N11 H11 118.9 . . ?
C227 C226 P8 113.6(7) . . ?
C227 C226 C231 120.0 . . ?
C231 C226 P8 126.3(7) . . ?
C226 C227 H227 120.0 . . ?
C228 C227 C226 120.0 . . ?
C228 C227 H227 120.0 . . ?
C227 C228 H228 120.0 . . ?
C227 C228 C229 120.0 . . ?
C229 C228 H228 120.0 . . ?
C228 C229 H229 120.0 . . ?
C230 C229 C228 120.0 . . ?
C230 C229 H229 120.0 . . ?
C229 C230 H230 120.0 . . ?
C229 C230 C231 120.0 . . ?
C231 C230 H230 120.0 . . ?
C226 C231 H231 120.0 . . ?
C230 C231 C226 120.0 . . ?
C230 C231 H231 120.0 . . ?
C233 C232 P8 123.3(4) . . ?
C233 C232 C237 120.0 . . ?
C237 C232 P8 116.6(4) . . ?
C232 C233 H233 120.0 . . ?
C234 C233 C232 120.0 . . ?
C234 C233 H233 120.0 . . ?
C233 C234 H234 120.0 . . ?
C235 C234 C233 120.0 . . ?
C235 C234 H234 120.0 . . ?
C234 C235 H235 120.0 . . ?
C234 C235 C236 120.0 . . ?
C236 C235 H235 120.0 . . ?
C235 C236 H236 120.0 . . ?
C237 C236 C235 120.0 . . ?
C237 C236 H236 120.0 . . ?
C232 C237 H237 120.0 . . ?
C236 C237 C232 120.0 . . ?
C236 C237 H237 120.0 . . ?
O8 C238 N5 113.2(16) . . ?
O8 C238 N10 135.3(18) . . ?
N10 C238 N5 103.8(13) . . ?
O1 C239 N7 125.5(6) . . ?
O1 C239 N11 123.0(5) . . ?
N11 C239 N7 111.4(5) . . ?
N10 C240 H24A 109.7 . . ?
N10 C240 H24B 109.7 . . ?
N10 C240 C243 110(2) . . ?
H24A C240 H24B 108.2 . . ?
C243 C240 H24A 109.7 . . ?
C243 C240 H24B 109.7 . . ?
N11 C241 H24C 108.7 . . ?
N11 C241 H24D 108.7 . . ?
H24C C241 H24D 107.6 . . ?
C242 C241 N11 114.2(9) . . ?
C242 C241 H24C 108.7 . . ?
C242 C241 H24D 108.7 . . ?
C241 C242 H24E 109.5 . . ?
C241 C242 H24F 109.5 . . ?
C241 C242 H24G 109.5 . . ?
H24E C242 H24F 109.5 . . ?
H24E C242 H24G 109.5 . . ?
H24F C242 H24G 109.5 . . ?
C240 C243 H24H 109.5 . . ?
C240 C243 H24I 109.5 . . ?
C240 C243 H24J 109.5 . . ?
H24H C243 H24I 109.5 . . ?
H24H C243 H24J 109.5 . . ?
H24I C243 H24J 109.5 . . ?
C171 N15 H15 114.6 . . ?
C250 N15 C171 130.9(11) . . ?
C250 N15 H15 114.6 . . ?
C250 N16 H16 120.2 . . ?
C250 N16 C251 119.6(13) . . ?
C251 N16 H16 120.2 . . ?
C259 N17 H17 116.9 . . ?
C259 N17 C260 126.3(12) . . ?
C260 N17 H17 116.9 . . ?
C245 C244 P8 125.1(4) . . ?
C245 C244 C249 120.0 . . ?
C249 C244 P8 114.9(4) . . ?
C244 C245 H245 120.0 . . ?
C244 C245 C246 120.0 . . ?
C246 C245 H245 120.0 . . ?
C245 C246 H246 120.0 . . ?
C247 C246 C245 120.0 . . ?
C247 C246 H246 120.0 . . ?
C246 C247 H247 120.0 . . ?
C246 C247 C248 120.0 . . ?
C248 C247 H247 120.0 . . ?
C247 C248 H248 120.0 . . ?
C249 C248 C247 120.0 . . ?
C249 C248 H248 120.0 . . ?
C244 C249 H249 120.0 . . ?
C248 C249 C244 120.0 . . ?
C248 C249 H249 120.0 . . ?
O1 C250 N15 122.7(13) . . ?
O1 C250 N16 124.0(12) . . ?
N16 C250 N15 111.2(12) . . ?
N16 C251 H25A 109.9 . . ?
N16 C251 H25B 109.9 . . ?
N16 C251 C252 108.9(11) . . ?
H25A C251 H25B 108.3 . . ?
C252 C251 H25A 109.9 . . ?
C252 C251 H25B 109.9 . . ?
C251 C252 H25C 109.5 . . ?
C251 C252 H25D 109.5 . . ?
C251 C252 H25E 109.5 . . ?
H25C C252 H25D 109.5 . . ?
H25C C252 H25E 109.5 . . ?
H25D C252 H25E 109.5 . . ?
C254 C253 P8 119.2(3) . . ?
C254 C253 C258 120.0 . . ?
C258 C253 P8 120.8(3) . . ?
C253 C254 H254 120.0 . . ?
C255 C254 C253 120.0 . . ?
C255 C254 H254 120.0 . . ?
C254 C255 H255 120.0 . . ?
C254 C255 C256 120.0 . . ?
C256 C255 H255 120.0 . . ?
C255 C256 H256 120.0 . . ?
C257 C256 C255 120.0 . . ?
C257 C256 H256 120.0 . . ?
C256 C257 H257 120.0 . . ?
C256 C257 C258 120.0 . . ?
C258 C257 H257 120.0 . . ?
C253 C258 H258 120.0 . . ?
C257 C258 C253 120.0 . . ?
C257 C258 H258 120.0 . . ?
O15 C259 N5 122.5(9) . . ?
O15 C259 N17 117.5(10) . . ?
N17 C259 N5 117.7(9) . . ?
N17 C260 H26A 108.6 . . ?
N17 C260 H26B 108.6 . . ?
N17 C260 C261 114.7(12) . . ?
H26A C260 H26B 107.6 . . ?
C261 C260 H26A 108.6 . . ?
C261 C260 H26B 108.6 . . ?
C260 C261 H26C 109.5 . . ?
C260 C261 H26D 109.5 . . ?
C260 C261 H26E 109.5 . . ?
H26C C261 H26D 109.5 . . ?
H26C C261 H26E 109.5 . . ?
H26D C261 H26E 109.5 . . ?
C262 O5 H5C 109.5 . . ?
O5 C262 H26L 109.5 . . ?
O5 C262 H26M 109.5 . . ?
O5 C262 H26N 109.5 . . ?
H26L C262 H26M 109.5 . . ?
H26L C262 H26N 109.5 . . ?
H26M C262 H26N 109.5 . . ?
O6 C263 O7 129.8(7) . . ?
O6 C263 H263 115.1 . . ?
O7 C263 H263 115.1 . . ?
C264 O10 H10A 109.1 . . ?
O10 C264 H26O 109.5 . . ?
O10 C264 H26P 109.5 . . ?
O10 C264 H26Q 109.5 . . ?
H26O C264 H26P 109.5 . . ?
H26O C264 H26Q 109.5 . . ?
H26P C264 H26Q 109.5 . . ?
H26I C265 H26J 109.5 . . ?
H26I C265 H26K 109.5 . . ?
H26J C265 H26K 109.5 . . ?
H26F C265 H26G 109.5 . . ?
H26F C265 H26H 109.5 . . ?
H26G C265 H26H 109.5 . . ?
O16 C265 H26F 109.8 . . ?
O16 C265 H26G 110.1 . . ?
O16 C265 H26H 108.5 . . ?
O11 C265 H26I 109.8 . . ?
O11 C265 H26J 110.6 . . ?
O11 C265 H26K 108.0 . . ?
C265 O16 H16A 111.2 . . ?
C265 O11 H11F 109.5 . . ?
O12 C266 H266 115.7 . . ?
O17 C266 O12 128.5(8) . . ?
O17 C266 H266 115.7 . . ?
H20A O20 H20B 104.5 . . ?
H13A O13 H13B 104.5 . . ?
O18 C267 H267 124.5 . . ?
O19 C267 O18 111.1(15) . . ?
O19 C267 H267 124.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 P1 C2 C6 39.5(3) . . . . ?
Cu1 P1 C2 C23 -141.6(3) . . . . ?
Cu1 P1 C20 C50 40.0(4) . . . . ?
Cu1 P1 C20 C56 -140.2(4) . . . . ?
Cu1 P1 C79 C81 -162.9(10) . . . . ?
Cu1 P1 C79 C84 17.8(15) . . . . ?
Cu1 P1 C127 C128 32.2(5) . . . . ?
Cu1 P1 C127 C132 -144.5(4) . . . . ?
Cu1 C1 C9 Cu5 -27.6(4) . . . . ?
Cu1 C1 C9 C17 149.2(9) . . . . ?
Cu1 C3 C16 Cu3 -20.2(5) . . . . ?
Cu1 C3 C16 C80 -177(3) . . . . ?
Cu1 C3 C16 C121 135.3(16) . . . . ?
Cu1 C10 C11 Cu4 -27.6(4) . . . . ?
Cu1 C10 C11 C13 156.3(10) . . . . ?
Cu3 P3 C66 C65 150.6(3) . . . . ?
Cu3 P3 C66 C67 -32.7(4) . . . . ?
Cu3 P3 C73 C74 -96.9(6) . . . . ?
Cu3 P3 C73 C78 75.5(5) . . . . ?
Cu3 P3 C95 C94 -32.4(4) . . . . ?
Cu3 P3 C95 C96 151.1(3) . . . . ?
Cu3 P3 C100 C101 -129.1(5) . . . . ?
Cu3 P3 C100 C105 57.9(6) . . . . ?
Cu3 P3 C106 C107 -59.4(4) . . . . ?
Cu3 P3 C106 C111 115.4(4) . . . . ?
Cu3 P3 C271 C270 129.6(9) . . . . ?
Cu3 P3 C271 C272 -52.9(7) . . . . ?
Cu3 C3 C16 C80 -157(3) . . . . ?
Cu3 C3 C16 C121 155.5(17) . . . . ?
Cu3 C10 C11 Cu4 142.9(4) . . . . ?
Cu3 C10 C11 C13 -33.2(15) . . . . ?
Cu3 C16 C80 C83 -60.6(14) . . . . ?
Cu3 C16 C80 C87 120.7(11) . . . . ?
Cu3 C16 C121 C122 98.7(7) . . . . ?
Cu3 C16 C121 C126 -79.8(6) . . . . ?
Cu4 P6 C8 C12 120.7(3) . . . . ?
Cu4 P6 C8 C33 -56.1(3) . . . . ?
Cu4 P6 C14 C24 -30.8(3) . . . . ?
Cu4 P6 C14 C39 150.4(3) . . . . ?
Cu4 P6 C116 C115 -61.5(6) . . . . ?
Cu4 P6 C116 C117 119.6(5) . . . . ?
Cu4 P6 C137 C136 -58.5(7) . . . . ?
Cu4 P6 C137 C138 116.1(6) . . . . ?
Cu4 C1 C9 Cu5 146.2(4) . . . . ?
Cu4 C1 C9 C17 -36.9(14) . . . . ?
Cu4 C10 C11 C13 -176.1(12) . . . . ?
Cu4 C11 C13 C21 -70.0(5) . . . . ?
Cu4 C11 C13 C36 112.1(4) . . . . ?
Cu5 P2 C4 C25 -147.4(3) . . . . ?
Cu5 P2 C4 C53 32.9(4) . . . . ?
Cu5 P2 C7 C5 42.7(3) . . . . ?
Cu5 P2 C7 C18 -140.2(3) . . . . ?
Cu5 P2 C15 C32 -126.6(3) . . . . ?
Cu5 P2 C15 C35 52.4(3) . . . . ?
Cu5 C1 C9 C17 176.9(12) . . . . ?
Cu5 C3 C16 Cu3 144.5(4) . . . . ?
Cu5 C3 C16 C80 -13(3) . . . . ?
Cu5 C3 C16 C121 -59.9(19) . . . . ?
Cu5 C9 C17 C19 -64.7(4) . . . . ?
Cu5 C9 C17 C22 114.7(3) . . . . ?
P1 C2 C6 C40 178.8(3) . . . . ?
P1 C2 C23 C45 -179.0(3) . . . . ?
P1 C20 C50 C55 -179.0(4) . . . . ?
P1 C20 C56 C63 -179.7(5) . . . . ?
P1 C79 C81 C82 177.9(10) . . . . ?
P1 C79 C84 C88 179.8(10) . . . . ?
P1 C127 C128 C129 -176.8(6) . . . . ?
P1 C127 C132 C131 176.6(6) . . . . ?
P2 C4 C25 C26 -177.3(3) . . . . ?
P2 C4 C53 C54 177.3(4) . . . . ?
P2 C7 C18 C44 -176.4(3) . . . . ?
P2 C15 C32 C59 179.7(4) . . . . ?
P2 C15 C35 C52 -179.7(3) . . . . ?
P3 C66 C67 C68 -176.7(4) . . . . ?
P3 C73 C74 C75 172.1(7) . . . . ?
P3 C73 C78 C77 -172.7(7) . . . . ?
P3 C95 C96 C97 176.4(5) . . . . ?
P3 C100 C101 C102 -172.8(8) . . . . ?
P3 C100 C105 C104 173.2(8) . . . . ?
P3 C106 C107 C108 175.0(5) . . . . ?
P3 C106 C111 C110 -174.7(5) . . . . ?
P3 C271 C272 C273 -177.6(10) . . . . ?
P6 C8 C12 C47 -176.7(3) . . . . ?
P6 C8 C33 C48 177.7(4) . . . . ?
P6 C14 C24 C38 -177.6(3) . . . . ?
P6 C14 C39 C51 178.2(4) . . . . ?
P6 C116 C117 C112 178.9(9) . . . . ?
P6 C137 C138 C133 -174.3(11) . . . . ?
N2 C21 C42 C60 -178.4(4) . . . . ?
N3 C19 C34 C43 178.9(4) . . . . ?
C1 C9 C17 C19 119.0(11) . . . . ?
C1 C9 C17 C22 -61.6(12) . . . . ?
C2 P1 C20 C50 -84.7(4) . . . . ?
C2 P1 C20 C56 95.2(4) . . . . ?
C2 P1 C79 C81 -40.1(12) . . . . ?
C2 P1 C79 C84 140.6(12) . . . . ?
C2 P1 C127 C128 156.9(4) . . . . ?
C2 P1 C127 C132 -19.7(5) . . . . ?
C2 C6 C40 C49 0.0(6) . . . . ?
C2 C23 C45 C49 0.7(7) . . . . ?
C3 C16 C80 C83 93(3) . . . . ?
C3 C16 C80 C87 -86(3) . . . . ?
C3 C16 C121 C122 -53(2) . . . . ?
C3 C16 C121 C126 128.6(15) . . . . ?
C4 P2 C7 C5 -89.4(3) . . . . ?
C4 P2 C7 C18 87.6(3) . . . . ?
C4 P2 C15 C32 5.8(4) . . . . ?
C4 P2 C15 C35 -175.2(3) . . . . ?
C4 C25 C26 C29 -0.6(6) . . . . ?
C4 C53 C54 C29 0.5(9) . . . . ?
C5 C7 C18 C44 0.6(6) . . . . ?
C5 C28 C31 C44 0.3(7) . . . . ?
C6 C2 C23 C45 -0.1(6) . . . . ?
C6 C40 C49 C45 0.6(7) . . . . ?
C7 P2 C4 C25 -21.1(3) . . . . ?
C7 P2 C4 C53 159.2(4) . . . . ?
C7 P2 C15 C32 112.8(3) . . . . ?
C7 P2 C15 C35 -68.2(3) . . . . ?
C7 C5 C28 C31 0.7(6) . . . . ?
C7 C18 C44 C31 0.4(7) . . . . ?
C8 P6 C14 C24 90.4(3) . . . . ?
C8 P6 C14 C39 -88.3(3) . . . . ?
C8 P6 C116 C115 175.4(5) . . . . ?
C8 P6 C116 C117 -3.5(6) . . . . ?
C8 P6 C137 C136 172.4(4) . . . . ?
C8 P6 C137 C138 -13.0(9) . . . . ?
C8 C12 C47 C30 -0.5(6) . . . . ?
C8 C33 C48 C30 -1.1(7) . . . . ?
C9 C17 C19 N3 0.1(5) . . . . ?
C9 C17 C19 C34 178.2(3) . . . . ?
C9 C17 C22 C37 -178.9(4) . . . . ?
C10 C11 C13 C21 105.4(12) . . . . ?
C10 C11 C13 C36 -72.5(13) . . . . ?
C11 C13 C21 N2 0.8(5) . . . . ?
C11 C13 C21 C42 -176.7(4) . . . . ?
C11 C13 C36 C58 176.7(4) . . . . ?
C12 C8 C33 C48 0.9(6) . . . . ?
C13 C21 C42 C60 -1.1(6) . . . . ?
C13 C36 C58 C60 1.0(7) . . . . ?
C14 P6 C8 C12 -0.5(3) . . . . ?
C14 P6 C8 C33 -177.2(3) . . . . ?
C14 P6 C116 C115 65.2(6) . . . . ?
C14 P6 C116 C117 -113.7(5) . . . . ?
C14 P6 C137 C136 62.4(6) . . . . ?
C14 P6 C137 C138 -123.0(7) . . . . ?
C14 C24 C38 C46 -0.9(7) . . . . ?
C14 C39 C51 C46 -0.2(8) . . . . ?
C15 P2 C4 C25 86.6(3) . . . . ?
C15 P2 C4 C53 -93.0(4) . . . . ?
C15 P2 C7 C5 162.5(3) . . . . ?
C15 P2 C7 C18 -20.5(4) . . . . ?
C15 C32 C59 C57 -0.5(8) . . . . ?
C15 C35 C52 C57 0.2(7) . . . . ?
C16 C80 C83 N8 -6(2) . . . . ?
C16 C80 C83 C89 176.9(14) . . . . ?
C16 C80 C87 C90 -176.4(11) . . . . ?
C16 C121 C122 C123 -178.4(9) . . . . ?
C16 C121 C126 N14 0.0(9) . . . . ?
C16 C121 C126 C125 178.5(9) . . . . ?
C17 C19 C34 C43 1.0(6) . . . . ?
C17 C22 C37 C43 0.3(7) . . . . ?
C19 N3 C41 O3 0.8(7) . . . . ?
C19 N3 C41 N6 179.7(4) . . . . ?
C19 C17 C22 C37 0.6(6) . . . . ?
C19 C34 C43 C37 -0.1(7) . . . . ?
C20 P1 C2 C6 165.5(3) . . . . ?
C20 P1 C2 C23 -15.6(3) . . . . ?
C20 P1 C79 C81 66.8(12) . . . . ?
C20 P1 C79 C84 -112.5(12) . . . . ?
C20 P1 C127 C128 -94.5(4) . . . . ?
C20 P1 C127 C132 88.8(5) . . . . ?
C20 C50 C55 C61 0.9(8) . . . . ?
C20 C56 C63 C61 -3.5(10) . . . . ?
C21 N2 C27 O2 -1.0(7) . . . . ?
C21 N2 C27 N4 -179.5(4) . . . . ?
C21 C13 C36 C58 -1.2(6) . . . . ?
C21 C42 C60 C58 0.9(7) . . . . ?
C22 C17 C19 N3 -179.3(3) . . . . ?
C22 C17 C19 C34 -1.2(5) . . . . ?
C22 C37 C43 C34 -0.5(7) . . . . ?
C23 C2 C6 C40 -0.2(5) . . . . ?
C23 C45 C49 C40 -0.9(7) . . . . ?
C24 C14 C39 C51 -0.6(6) . . . . ?
C24 C38 C46 C51 0.1(8) . . . . ?
C25 C4 C53 C54 -2.4(7) . . . . ?
C25 C26 C29 C54 -1.3(7) . . . . ?
C26 C29 C54 C53 1.4(9) . . . . ?
C27 N2 C21 C13 159.5(4) . . . . ?
C27 N2 C21 C42 -23.2(6) . . . . ?
C27 N4 C71 C72 -175.1(5) . . . . ?
C28 C5 C7 P2 176.0(3) . . . . ?
C28 C5 C7 C18 -1.2(6) . . . . ?
C28 C31 C44 C18 -0.9(7) . . . . ?
C32 C15 C35 C52 -0.6(6) . . . . ?
C33 C8 C12 C47 -0.1(5) . . . . ?
C35 C15 C32 C59 0.8(6) . . . . ?
C35 C52 C57 C59 0.1(8) . . . . ?
C36 C13 C21 N2 178.7(4) . . . . ?
C36 C13 C21 C42 1.2(6) . . . . ?
C36 C58 C60 C42 -0.8(8) . . . . ?
C38 C46 C51 C39 0.5(8) . . . . ?
C39 C14 C24 C38 1.2(6) . . . . ?
C41 N3 C19 C17 -171.9(4) . . . . ?
C41 N3 C19 C34 10.1(7) . . . . ?
C41 N6 C62 C64 175.8(6) . . . . ?
C47 C30 C48 C33 0.6(7) . . . . ?
C48 C30 C47 C12 0.3(7) . . . . ?
C50 C20 C56 C63 0.1(8) . . . . ?
C50 C55 C61 C63 -4.3(9) . . . . ?
C52 C57 C59 C32 0.0(8) . . . . ?
C53 C4 C25 C26 2.4(6) . . . . ?
C55 C61 C63 C56 5.5(10) . . . . ?
C56 C20 C50 C55 1.1(7) . . . . ?
C62 N6 C41 O3 -3.6(8) . . . . ?
C62 N6 C41 N3 177.5(5) . . . . ?
C71 N4 C27 O2 -8.4(8) . . . . ?
C71 N4 C27 N2 170.1(5) . . . . ?
N8 C83 C89 C91 -177.2(17) . . . . ?
C65 C66 C67 C68 0.0 . . . . ?
C66 P3 C73 C74 26.4(7) . . . . ?
C66 P3 C73 C78 -161.2(5) . . . . ?
C66 P3 C95 C94 -167.5(3) . . . . ?
C66 P3 C95 C96 16.0(4) . . . . ?
C66 P3 C100 C101 103.9(6) . . . . ?
C66 P3 C100 C105 -69.1(6) . . . . ?
C66 P3 C106 C107 63.4(4) . . . . ?
C66 P3 C106 C111 -121.8(4) . . . . ?
C66 P3 C271 C270 -43(6) . . . . ?
C66 P3 C271 C272 134(7) . . . . ?
C66 C65 C70 C69 0.0 . . . . ?
C66 C67 C68 C69 0.0 . . . . ?
C67 C68 C69 C70 0.0 . . . . ?
C68 C69 C70 C65 0.0 . . . . ?
C70 C65 C66 P3 176.6(4) . . . . ?
C70 C65 C66 C67 0.0 . . . . ?
C73 P3 C66 C65 35.1(5) . . . . ?
C73 P3 C66 C67 -148.2(4) . . . . ?
C73 P3 C95 C94 82.1(5) . . . . ?
C73 P3 C95 C96 -94.4(4) . . . . ?
C73 P3 C100 C101 -6.0(7) . . . . ?
C73 P3 C100 C105 -179.0(6) . . . . ?
C73 P3 C106 C107 -120(12) . . . . ?
C73 P3 C106 C111 55(11) . . . . ?
C73 P3 C271 C270 15.4(11) . . . . ?
C73 P3 C271 C272 -167.2(7) . . . . ?
C73 C74 C75 C76 0.0 . . . . ?
C74 C73 C78 C77 0.0 . . . . ?
C74 C75 C76 C77 0.0 . . . . ?
C75 C76 C77 C78 0.0 . . . . ?
C76 C77 C78 C73 0.0 . . . . ?
C78 C73 C74 C75 0.0 . . . . ?
C79 P1 C2 C6 -85.8(6) . . . . ?
C79 P1 C2 C23 93.2(6) . . . . ?
C79 P1 C20 C50 171.2(6) . . . . ?
C79 P1 C20 C56 -9.0(7) . . . . ?
C79 P1 C127 C128 162(8) . . . . ?
C79 P1 C127 C132 -15(7) . . . . ?
C79 C81 C82 C86 2.1(18) . . . . ?
C79 C84 C88 C86 2.5(18) . . . . ?
C80 C16 C121 C122 -171(5) . . . . ?
C80 C16 C121 C126 10(4) . . . . ?
C80 C83 C89 C91 0.3(18) . . . . ?
C80 C87 C90 C91 -1.0(19) . . . . ?
C81 C79 C84 C88 0.4(19) . . . . ?
C81 C82 C86 C88 1.0(18) . . . . ?
C82 C86 C88 C84 -3.2(17) . . . . ?
C83 N8 C85 O9 -4(4) . . . . ?
C83 N8 C85 N12 -179.9(19) . . . . ?
C83 C80 C87 C90 4.8(18) . . . . ?
C83 C89 C91 C90 4(2) . . . . ?
C84 C79 C81 C82 -2.8(17) . . . . ?
C85 N8 C83 C80 175.6(18) . . . . ?
C85 N8 C83 C89 -7(3) . . . . ?
C85 N12 C98 C99 -124(2) . . . . ?
C87 C80 C83 N8 173.1(17) . . . . ?
C87 C80 C83 C89 -4.5(17) . . . . ?
C87 C90 C91 C89 -3(2) . . . . ?
C92 C93 C94 C95 0.0 . . . . ?
C93 C92 C97 C96 0.0 . . . . ?
C93 C94 C95 P3 -176.6(4) . . . . ?
C93 C94 C95 C96 0.0 . . . . ?
C94 C95 C96 C97 0.0 . . . . ?
C95 P3 C66 C65 -70.4(4) . . . . ?
C95 P3 C66 C67 106.3(4) . . . . ?
C95 P3 C73 C74 134.5(6) . . . . ?
C95 P3 C73 C78 -53.1(5) . . . . ?
C95 P3 C100 C101 -41(2) . . . . ?
C95 P3 C100 C105 146(3) . . . . ?
C95 P3 C106 C107 171.1(4) . . . . ?
C95 P3 C106 C111 -14.0(5) . . . . ?
C95 P3 C271 C270 -92.7(10) . . . . ?
C95 P3 C271 C272 84.7(7) . . . . ?
C95 C96 C97 C92 0.0 . . . . ?
C97 C92 C93 C94 0.0 . . . . ?
C98 N12 C85 O9 4(3) . . . . ?
C98 N12 C85 N8 180(2) . . . . ?
C100 P3 C66 C65 -76.5(5) . . . . ?
C100 P3 C66 C67 100.2(4) . . . . ?
C100 P3 C73 C74 128.3(6) . . . . ?
C100 P3 C73 C78 -59.2(6) . . . . ?
C100 P3 C95 C94 -132(2) . . . . ?
C100 P3 C95 C96 52(2) . . . . ?
C100 P3 C106 C107 164.7(5) . . . . ?
C100 P3 C106 C111 -20.5(6) . . . . ?
C100 P3 C271 C270 -98.3(10) . . . . ?
C100 P3 C271 C272 79.2(7) . . . . ?
C100 C101 C102 C103 0.0 . . . . ?
C101 C100 C105 C104 0.0 . . . . ?
C101 C102 C103 C104 0.0 . . . . ?
C102 C103 C104 C105 0.0 . . . . ?
C103 C104 C105 C100 0.0 . . . . ?
C105 C100 C101 C102 0.0 . . . . ?
C106 P3 C66 C65 35.3(4) . . . . ?
C106 P3 C66 C67 -148.1(4) . . . . ?
C106 P3 C73 C74 23(11) . . . . ?
C106 P3 C73 C78 -164(12) . . . . ?
C106 P3 C95 C94 84.0(4) . . . . ?
C106 P3 C95 C96 -92.5(4) . . . . ?
C106 P3 C100 C101 -3.9(7) . . . . ?
C106 P3 C100 C105 -176.9(5) . . . . ?
C106 P3 C271 C270 15.3(11) . . . . ?
C106 P3 C271 C272 -167.3(6) . . . . ?
C106 C107 C108 C109 0.0 . . . . ?
C107 C106 C111 C110 0.0 . . . . ?
C107 C108 C109 C110 0.0 . . . . ?
C108 C109 C110 C111 0.0 . . . . ?
C109 C110 C111 C106 0.0 . . . . ?
C111 C106 C107 C108 0.0 . . . . ?
C112 C113 C114 C115 0.0 . . . . ?
C113 C112 C117 C116 0.0 . . . . ?
C113 C114 C115 C116 0.0 . . . . ?
C114 C115 C116 P6 -178.9(9) . . . . ?
C114 C115 C116 C117 0.0 . . . . ?
C115 C116 C117 C112 0.0 . . . . ?
C116 P6 C8 C12 -112.4(5) . . . . ?
C116 P6 C8 C33 70.9(5) . . . . ?
C116 P6 C14 C24 -161.1(4) . . . . ?
C116 P6 C14 C39 20.1(5) . . . . ?
C116 P6 C137 C136 -153(6) . . . . ?
C116 P6 C137 C138 21(5) . . . . ?
C117 C112 C113 C114 0.0 . . . . ?
C119 N13 C120 O14 -8(3) . . . . ?
C119 N13 C120 N14 177.7(17) . . . . ?
C120 N13 C119 C118 -125.7(19) . . . . ?
C120 N14 C126 C121 161.6(12) . . . . ?
C120 N14 C126 C125 -16.8(19) . . . . ?
C121 C16 C80 C83 -160(5) . . . . ?
C121 C16 C80 C87 22(4) . . . . ?
C121 C122 C123 C124 0.0 . . . . ?
C122 C121 C126 N14 -178.5(11) . . . . ?
C122 C121 C126 C125 0.0 . . . . ?
C122 C123 C124 C125 0.0 . . . . ?
C123 C124 C125 C126 0.0 . . . . ?
C124 C125 C126 N14 178.3(12) . . . . ?
C124 C125 C126 C121 0.0 . . . . ?
C126 N14 C120 O14 7(2) . . . . ?
C126 N14 C120 N13 -178.7(13) . . . . ?
C126 C121 C122 C123 0.0 . . . . ?
C127 P1 C2 C6 -85.3(4) . . . . ?
C127 P1 C2 C23 93.6(4) . . . . ?
C127 P1 C20 C50 165.4(4) . . . . ?
C127 P1 C20 C56 -14.7(5) . . . . ?
C127 P1 C79 C81 144(8) . . . . ?
C127 P1 C79 C84 -35(7) . . . . ?
C127 C128 C129 C130 0.0 . . . . ?
C128 C127 C132 C131 0.0 . . . . ?
C128 C129 C130 C131 0.0 . . . . ?
C129 C130 C131 C132 0.0 . . . . ?
C130 C131 C132 C127 0.0 . . . . ?
C132 C127 C128 C129 0.0 . . . . ?
C268 C269 C270 C271 0.0 . . . . ?
C269 C268 C273 C272 0.0 . . . . ?
C269 C270 C271 P3 177.3(11) . . . . ?
C269 C270 C271 C272 0.0 . . . . ?
C270 C271 C272 C273 0.0 . . . . ?
C271 P3 C66 C65 158(7) . . . . ?
C271 P3 C66 C67 -25(7) . . . . ?
C271 P3 C73 C74 21.7(8) . . . . ?
C271 P3 C73 C78 -165.9(7) . . . . ?
C271 P3 C95 C94 -163.3(6) . . . . ?
C271 P3 C95 C96 20.2(6) . . . . ?
C271 P3 C100 C101 108.3(8) . . . . ?
C271 P3 C100 C105 -64.7(7) . . . . ?
C271 P3 C106 C107 58.7(6) . . . . ?
C271 P3 C106 C111 -126.5(6) . . . . ?
C271 C272 C273 C268 0.0 . . . . ?
C273 C268 C269 C270 0.0 . . . . ?
C133 C134 C135 C136 0.0 . . . . ?
C134 C133 C138 C137 0.0 . . . . ?
C134 C135 C136 C137 0.0 . . . . ?
C135 C136 C137 P6 174.8(10) . . . . ?
C135 C136 C137 C138 0.0 . . . . ?
C136 C137 C138 C133 0.0 . . . . ?
C137 P6 C8 C12 -107.3(6) . . . . ?
C137 P6 C8 C33 76.0(7) . . . . ?
C137 P6 C14 C24 -155.8(5) . . . . ?
C137 P6 C14 C39 25.5(5) . . . . ?
C137 P6 C116 C115 29(5) . . . . ?
C137 P6 C116 C117 -150(6) . . . . ?
C138 C133 C134 C135 0.0 . . . . ?
Cu2 P4 C143 C166 21.1(3) . . . . ?
Cu2 P4 C143 C169 -159.6(3) . . . . ?
Cu2 P4 C145 C160 -146.2(3) . . . . ?
Cu2 P4 C145 C172 34.2(3) . . . . ?
Cu2 P4 C154 C161 48.0(4) . . . . ?
Cu2 P4 C154 C185 -135.1(4) . . . . ?
Cu2 C139 C141 Cu6 27.7(4) . . . . ?
Cu2 C139 C141 C151 -170.4(9) . . . . ?
Cu2 C140 C142 Cu7 23.7(4) . . . . ?
Cu2 C140 C142 C148 -178.8(11) . . . . ?
Cu6 P8 C159 C188 97.4(4) . . . . ?
Cu6 P8 C159 C194 -78.5(4) . . . . ?
Cu6 P8 C226 C227 31.3(6) . . . . ?
Cu6 P8 C226 C231 -150.6(7) . . . . ?
Cu6 P8 C232 C233 -169.1(4) . . . . ?
Cu6 P8 C232 C237 14.2(6) . . . . ?
Cu6 P8 C244 C245 131.8(4) . . . . ?
Cu6 P8 C244 C249 -45.8(4) . . . . ?
Cu6 P8 C253 C254 -2.7(3) . . . . ?
Cu6 P8 C253 C258 177.9(3) . . . . ?
Cu6 C139 C141 C151 161.8(12) . . . . ?
Cu6 C141 C151 C163 -83.3(4) . . . . ?
Cu6 C141 C151 C171 97.4(4) . . . . ?
Cu7 P5 C144 C158 -151.4(3) . . . . ?
Cu7 P5 C144 C182 23.8(4) . . . . ?
Cu7 P5 C149 C180 53.8(3) . . . . ?
Cu7 P5 C149 C183 -127.1(3) . . . . ?
Cu7 P5 C167 C168 -145.5(4) . . . . ?
Cu7 P5 C167 C184 36.0(4) . . . . ?
Cu7 C139 C141 Cu6 -143.7(5) . . . . ?
Cu7 C139 C141 C151 18.2(16) . . . . ?
Cu7 C140 C142 C148 157.5(14) . . . . ?
Cu7 C142 C148 C147 91.7(4) . . . . ?
Cu7 C142 C148 C156 -88.5(4) . . . . ?
Cu8 P7 C146 C173 77.7(3) . . . . ?
Cu8 P7 C146 C189 -99.3(4) . . . . ?
Cu8 P7 C150 C157 -163.3(3) . . . . ?
Cu8 P7 C150 C162 15.1(4) . . . . ?
Cu8 P7 C170 C165 17.3(4) . . . . ?
Cu8 P7 C170 C213 -165.1(4) . . . . ?
Cu8 C140 C142 Cu7 -141.9(3) . . . . ?
Cu8 C140 C142 C148 15.6(17) . . . . ?
Cu8 C152 C153 Cu2 29.4(4) . . . . ?
Cu8 C152 C153 Cu6 -148.9(4) . . . . ?
Cu8 C152 C164 C179 92.8(4) . . . . ?
Cu8 C152 C164 C186 -87.7(4) . . . . ?
P4 C143 C166 C195 177.7(3) . . . . ?
P4 C143 C169 C190 -176.9(4) . . . . ?
P4 C145 C160 C175 -177.7(4) . . . . ?
P4 C145 C172 C200 177.8(4) . . . . ?
P4 C154 C161 C196 173.9(4) . . . . ?
P4 C154 C185 C216 -174.2(5) . . . . ?
P5 C144 C158 C181 176.7(4) . . . . ?
P5 C144 C182 C219 -178.3(4) . . . . ?
P5 C149 C180 C204 177.9(4) . . . . ?
P5 C149 C183 C199 -177.3(3) . . . . ?
P5 C167 C168 C222 -179.2(4) . . . . ?
P5 C167 C184 C220 179.2(4) . . . . ?
P7 C146 C173 C201 -177.6(3) . . . . ?
P7 C146 C189 C217 177.3(4) . . . . ?
P7 C150 C157 C178 179.2(3) . . . . ?
P7 C150 C162 C205 -179.7(4) . . . . ?
P7 C170 C213 C221 -176.3(5) . . . . ?
P8 C159 C188 C207 -175.4(4) . . . . ?
P8 C159 C194 C187 175.5(4) . . . . ?
P8 C226 C227 C228 178.2(8) . . . . ?
P8 C226 C231 C230 -178.0(10) . . . . ?
P8 C232 C233 C234 -176.7(7) . . . . ?
P8 C232 C237 C236 176.9(7) . . . . ?
P8 C244 C245 C246 -177.5(6) . . . . ?
P8 C244 C249 C248 177.7(5) . . . . ?
P8 C253 C254 C255 -179.4(4) . . . . ?
P8 C253 C258 C257 179.4(4) . . . . ?
N1 C147 C148 C142 1.9(5) . . . . ?
N1 C147 C148 C156 -177.9(4) . . . . ?
N1 C147 C176 C191 179.7(4) . . . . ?
N5 C179 C212 C215 -178.5(5) . . . . ?
C139 C141 C151 C163 117.8(12) . . . . ?
C139 C141 C151 C171 -61.5(13) . . . . ?
C140 C142 C148 C147 -62.9(15) . . . . ?
C140 C142 C148 C156 116.9(14) . . . . ?
C141 C151 C163 C192 179.8(4) . . . . ?
C141 C151 C171 C211 179.4(5) . . . . ?
C141 C151 C171 N7 8.1(7) . . . . ?
C141 C151 C171 N15 -21.5(9) . . . . ?
C142 C148 C156 C177 178.5(4) . . . . ?
C143 P4 C145 C160 85.0(3) . . . . ?
C143 P4 C145 C172 -94.6(3) . . . . ?
C143 P4 C154 C161 176.1(3) . . . . ?
C143 P4 C154 C185 -7.0(4) . . . . ?
C143 C166 C195 C203 0.1(7) . . . . ?
C143 C169 C190 C203 -1.7(8) . . . . ?
C144 P5 C149 C180 -72.6(3) . . . . ?
C144 P5 C149 C183 106.6(3) . . . . ?
C144 P5 C167 C168 -20.4(4) . . . . ?
C144 P5 C167 C184 161.1(3) . . . . ?
C144 C158 C181 C209 0.3(8) . . . . ?
C144 C182 C219 C209 2.2(8) . . . . ?
C145 P4 C143 C166 149.0(3) . . . . ?
C145 P4 C143 C169 -31.6(4) . . . . ?
C145 P4 C154 C161 -76.3(3) . . . . ?
C145 P4 C154 C185 100.6(4) . . . . ?
C145 C160 C175 C193 -0.5(8) . . . . ?
C145 C172 C200 C193 0.3(8) . . . . ?
C146 P7 C150 C157 -34.6(4) . . . . ?
C146 P7 C150 C162 143.8(3) . . . . ?
C146 P7 C170 C165 -105.3(4) . . . . ?
C146 P7 C170 C213 72.3(5) . . . . ?
C146 C173 C201 C198 0.2(7) . . . . ?
C146 C189 C217 C198 0.1(8) . . . . ?
C147 N1 C155 O4 5.8(8) . . . . ?
C147 N1 C155 N9 -173.3(5) . . . . ?
C147 C148 C156 C177 -1.7(6) . . . . ?
C147 C176 C191 C177 -2.0(8) . . . . ?
C148 C147 C176 C191 -0.4(7) . . . . ?
C148 C156 C177 C191 -0.6(7) . . . . ?
C149 P5 C144 C158 -22.7(4) . . . . ?
C149 P5 C144 C182 152.4(3) . . . . ?
C149 P5 C167 C168 87.7(4) . . . . ?
C149 P5 C167 C184 -90.8(3) . . . . ?
C149 C180 C204 C210 -0.4(7) . . . . ?
C149 C183 C199 C210 -0.7(7) . . . . ?
C150 P7 C146 C173 -53.5(3) . . . . ?
C150 P7 C146 C189 129.5(4) . . . . ?
C150 P7 C170 C165 147.6(3) . . . . ?
C150 P7 C170 C213 -34.8(5) . . . . ?
C150 C157 C178 C197 0.4(6) . . . . ?
C150 C162 C205 C197 0.5(8) . . . . ?
C151 C163 C192 C206 0.2(7) . . . . ?
C151 C171 C211 C206 1.3(9) . . . . ?
C151 C171 N7 C239 -169.8(6) . . . . ?
C151 C171 N15 C250 -175.1(15) . . . . ?
C152 C164 C179 N5 -1.9(6) . . . . ?
C152 C164 C179 C212 180.0(4) . . . . ?
C152 C164 C186 C202 -179.6(4) . . . . ?
C153 C152 C164 C179 -79.8(17) . . . . ?
C153 C152 C164 C186 99.7(17) . . . . ?
C154 P4 C143 C166 -105.4(3) . . . . ?
C154 P4 C143 C169 74.0(4) . . . . ?
C154 P4 C145 C160 -22.7(4) . . . . ?
C154 P4 C145 C172 157.8(3) . . . . ?
C154 C161 C196 C214 1.0(8) . . . . ?
C154 C185 C216 C214 0.0(11) . . . . ?
C155 N1 C147 C148 152.6(4) . . . . ?
C155 N1 C147 C176 -27.6(7) . . . . ?
C155 N9 C224 C225 111.7(8) . . . . ?
C156 C177 C191 C176 2.5(8) . . . . ?
C157 C150 C162 C205 -1.3(7) . . . . ?
C157 C178 C197 C205 -1.2(8) . . . . ?
C158 C144 C182 C219 -2.8(7) . . . . ?
C158 C181 C209 C219 -1.0(8) . . . . ?
C159 P8 C226 C227 -93.9(6) . . . . ?
C159 P8 C226 C231 84.1(7) . . . . ?
C159 P8 C232 C233 -43.8(5) . . . . ?
C159 P8 C232 C237 139.5(5) . . . . ?
C159 P8 C244 C245 -98.6(4) . . . . ?
C159 P8 C244 C249 83.9(4) . . . . ?
C159 P8 C253 C254 -126.0(3) . . . . ?
C159 P8 C253 C258 54.6(3) . . . . ?
C159 C188 C207 C174 -1.0(8) . . . . ?
C160 C145 C172 C200 -1.7(6) . . . . ?
C160 C175 C193 C200 -1.0(9) . . . . ?
C161 C154 C185 C216 2.6(8) . . . . ?
C161 C196 C214 C216 1.7(10) . . . . ?
C162 C150 C157 C178 0.9(6) . . . . ?
C163 C151 C171 C211 0.1(7) . . . . ?
C163 C151 C171 N7 -171.2(5) . . . . ?
C163 C151 C171 N15 159.2(8) . . . . ?
C163 C192 C206 C211 1.2(8) . . . . ?
C164 C152 C153 Cu2 -157.2(14) . . . . ?
C164 C152 C153 Cu6 25(2) . . . . ?
C164 C152 C153 Cu8 173.4(17) . . . . ?
C164 C179 C212 C215 -0.5(8) . . . . ?
C164 C186 C202 C215 -0.2(7) . . . . ?
C165 C170 C213 C221 1.2(9) . . . . ?
C165 C208 C223 C221 1.3(10) . . . . ?
C166 C143 C169 C190 2.5(7) . . . . ?
C166 C195 C203 C190 0.7(8) . . . . ?
C167 P5 C144 C158 84.9(4) . . . . ?
C167 P5 C144 C182 -99.9(4) . . . . ?
C167 P5 C149 C180 176.6(3) . . . . ?
C167 P5 C149 C183 -4.2(4) . . . . ?
C167 C168 C222 C218 0.0(9) . . . . ?
C167 C184 C220 C218 0.1(8) . . . . ?
C168 C167 C184 C220 0.7(7) . . . . ?
C169 C143 C166 C195 -1.7(6) . . . . ?
C169 C190 C203 C195 0.0(9) . . . . ?
C170 P7 C146 C173 -164.7(3) . . . . ?
C170 P7 C146 C189 18.3(4) . . . . ?
C170 P7 C150 C157 73.1(3) . . . . ?
C170 P7 C150 C162 -108.5(3) . . . . ?
C170 C165 C208 C223 0.0(8) . . . . ?
C170 C213 C221 C223 0.0(11) . . . . ?
C171 C151 C163 C192 -0.9(6) . . . . ?
C171 N7 C239 O1 0.3(12) . . . . ?
C171 N7 C239 N11 -176.4(7) . . . . ?
C171 N15 C250 O1 -8(3) . . . . ?
C171 N15 C250 N16 -171.9(16) . . . . ?
C172 C145 C160 C175 1.8(6) . . . . ?
C173 C146 C189 C217 0.3(7) . . . . ?
C174 C187 C194 C159 1.2(8) . . . . ?
C175 C193 C200 C172 1.1(9) . . . . ?
C176 C147 C148 C142 -178.0(4) . . . . ?
C176 C147 C148 C156 2.2(6) . . . . ?
C178 C197 C205 C162 0.8(8) . . . . ?
C179 N5 C238 O8 -9(3) . . . . ?
C179 N5 C238 N10 -163.4(14) . . . . ?
C179 N5 C259 O15 10(2) . . . . ?
C179 N5 C259 N17 171.6(11) . . . . ?
C179 C164 C186 C202 -0.1(6) . . . . ?
C179 C212 C215 C202 0.1(9) . . . . ?
C180 C149 C183 C199 1.9(6) . . . . ?
C180 C204 C210 C199 1.6(8) . . . . ?
C181 C209 C219 C182 -0.3(9) . . . . ?
C182 C144 C158 C181 1.6(7) . . . . ?
C183 C149 C180 C204 -1.3(6) . . . . ?
C183 C199 C210 C204 -1.0(8) . . . . ?
C184 C167 C168 C222 -0.7(7) . . . . ?
C185 C154 C161 C196 -3.2(7) . . . . ?
C186 C164 C179 N5 178.6(4) . . . . ?
C186 C164 C179 C212 0.5(6) . . . . ?
C186 C202 C215 C212 0.3(9) . . . . ?
C187 C174 C207 C188 1.6(8) . . . . ?
C188 C159 C194 C187 -0.5(7) . . . . ?
C189 C146 C173 C201 -0.4(6) . . . . ?
C192 C206 C211 C171 -2.0(9) . . . . ?
C194 C159 C188 C207 0.4(7) . . . . ?
C196 C214 C216 C185 -2.2(11) . . . . ?
C201 C198 C217 C189 -0.3(8) . . . . ?
C207 C174 C187 C194 -1.7(8) . . . . ?
C208 C165 C170 P7 176.5(4) . . . . ?
C208 C165 C170 C213 -1.2(7) . . . . ?
C211 C171 N7 C239 19.6(11) . . . . ?
C211 C171 N15 C250 -16(2) . . . . ?
C213 C221 C223 C208 -1.3(11) . . . . ?
C217 C198 C201 C173 0.1(8) . . . . ?
C220 C218 C222 C168 0.7(10) . . . . ?
C222 C218 C220 C184 -0.7(9) . . . . ?
C224 N9 C155 O4 -2.6(10) . . . . ?
C224 N9 C155 N1 176.5(6) . . . . ?
N7 C171 C211 C206 171.6(6) . . . . ?
N7 C171 N15 C250 96(3) . . . . ?
C226 P8 C159 C188 -141.9(5) . . . . ?
C226 P8 C159 C194 42.3(5) . . . . ?
C226 P8 C232 C233 68.6(7) . . . . ?
C226 P8 C232 C237 -108.1(6) . . . . ?
C226 P8 C244 C245 15.3(6) . . . . ?
C226 P8 C244 C249 -162.3(5) . . . . ?
C226 P8 C253 C254 54(4) . . . . ?
C226 P8 C253 C258 -125(4) . . . . ?
C226 C227 C228 C229 0.0 . . . . ?
C227 C226 C231 C230 0.0 . . . . ?
C227 C228 C229 C230 0.0 . . . . ?
C228 C229 C230 C231 0.0 . . . . ?
C229 C230 C231 C226 0.0 . . . . ?
C231 C226 C227 C228 0.0 . . . . ?
C232 P8 C159 C188 -28.6(5) . . . . ?
C232 P8 C159 C194 155.5(4) . . . . ?
C232 P8 C226 C227 158.6(6) . . . . ?
C232 P8 C226 C231 -23.3(8) . . . . ?
C232 P8 C244 C245 -113(3) . . . . ?
C232 P8 C244 C249 69(2) . . . . ?
C232 P8 C253 C254 128.8(3) . . . . ?
C232 P8 C253 C258 -50.6(4) . . . . ?
C232 C233 C234 C235 0.0 . . . . ?
C233 C232 C237 C236 0.0 . . . . ?
C233 C234 C235 C236 0.0 . . . . ?
C234 C235 C236 C237 0.0 . . . . ?
C235 C236 C237 C232 0.0 . . . . ?
C237 C232 C233 C234 0.0 . . . . ?
C238 N5 C179 C164 168.1(15) . . . . ?
C238 N5 C179 C212 -13.9(16) . . . . ?
C238 N5 C259 O15 -49(5) . . . . ?
C238 N5 C259 N17 113(7) . . . . ?
C238 N10 C240 C243 -172(3) . . . . ?
C239 O1 C250 N15 -71.6(18) . . . . ?
C239 O1 C250 N16 90(3) . . . . ?
C239 N11 C241 C242 96.0(11) . . . . ?
C240 N10 C238 N5 177(2) . . . . ?
C240 N10 C238 O8 32(4) . . . . ?
C241 N11 C239 O1 8.9(13) . . . . ?
C241 N11 C239 N7 -174.3(8) . . . . ?
N15 C171 C211 C206 -157.9(9) . . . . ?
N15 C171 N7 C239 -64.5(16) . . . . ?
C244 P8 C159 C188 -30.9(4) . . . . ?
C244 P8 C159 C194 153.3(4) . . . . ?
C244 P8 C226 C227 151.2(6) . . . . ?
C244 P8 C226 C231 -30.7(8) . . . . ?
C244 P8 C232 C233 122(3) . . . . ?
C244 P8 C232 C237 -54(2) . . . . ?
C244 P8 C253 C254 120.7(3) . . . . ?
C244 P8 C253 C258 -58.7(4) . . . . ?
C244 C245 C246 C247 0.0 . . . . ?
C245 C244 C249 C248 0.0 . . . . ?
C245 C246 C247 C248 0.0 . . . . ?
C246 C247 C248 C249 0.0 . . . . ?
C247 C248 C249 C244 0.0 . . . . ?
C249 C244 C245 C246 0.0 . . . . ?
C250 O1 C239 N7 84.6(14) . . . . ?
C250 O1 C239 N11 -99.1(16) . . . . ?
C250 N16 C251 C252 -156(2) . . . . ?
C251 N16 C250 O1 10(3) . . . . ?
C251 N16 C250 N15 174(2) . . . . ?
C253 P8 C159 C188 -141.9(4) . . . . ?
C253 P8 C159 C194 42.2(4) . . . . ?
C253 P8 C226 C227 -94(4) . . . . ?
C253 P8 C226 C231 85(4) . . . . ?
C253 P8 C232 C233 61.9(6) . . . . ?
C253 P8 C232 C237 -114.9(5) . . . . ?
C253 P8 C244 C245 9.0(5) . . . . ?
C253 P8 C244 C249 -168.6(3) . . . . ?
C253 C254 C255 C256 0.0 . . . . ?
C254 C253 C258 C257 0.0 . . . . ?
C254 C255 C256 C257 0.0 . . . . ?
C255 C256 C257 C258 0.0 . . . . ?
C256 C257 C258 C253 0.0 . . . . ?
C258 C253 C254 C255 0.0 . . . . ?
C259 N5 C179 C164 153.0(10) . . . . ?
C259 N5 C179 C212 -29.0(12) . . . . ?
C259 N5 C238 O8 121(7) . . . . ?
C259 N5 C238 N10 -33(5) . . . . ?
C259 N17 C260 C261 -74(3) . . . . ?
C260 N17 C259 N5 -177.8(13) . . . . ?
C260 N17 C259 O15 -15(3) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 108 electrons were 
found in a volume of 466Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
3[CH3OH] per Asymmetric Unit 
which account for 108 electrons 
per unit cell.
;
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 -0.225 0.282 0.857 224.0 53.5 '3 CH3OH'
2 0.225 0.718 0.143 224.0 53.8 '3 CH3OH'
3 0.427 0.921 0.364 9.2 0.2 ?
4 0.573 0.079 0.636 9.2 0.2 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.702
_oxdiff_exptl_absorpt_empirical_full_min 0.352
