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

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

data_20200921-hfp-hzg-rg-cu
_database_code_depnum_ccdc_archive 'CCDC 2128729'
loop_
_audit_author_name
_audit_author_address
Cin-OD-Cu
;Guangxi Normal University
China
;
_audit_update_record             
;
2021-12-15 deposited with the CCDC.	2022-06-08 downloaded from the CCDC.
;
_audit_creation_date             2018-10-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C128 H106 Cu3 N4 O2 P6, N O3'
_chemical_formula_sum            'C128 H106 Cu3 N5 O5 P6'
_chemical_formula_weight         2170.61
_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      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                   14.89394(12)
_cell_length_b                   26.78108(18)
_cell_length_c                   28.88607(16)
_cell_angle_alpha                90
_cell_angle_beta                 98.0272(7)
_cell_angle_gamma                90
_cell_volume                     11409.06(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    31593
_cell_measurement_temperature    295.6(3)
_cell_measurement_theta_max      76.9630
_cell_measurement_theta_min      3.0840
_shelx_estimated_absorpt_T_max   0.753
_shelx_estimated_absorpt_T_min   0.602
_exptl_absorpt_coefficient_mu    1.881
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60404
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.80a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4504
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            84847
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.251
_diffrn_reflns_theta_min         3.090
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      295.6(3)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     43.00  83.00   0.50    3.30    --  108.56 -68.00  43.00   80
  2  ω     42.00  98.00   0.50    3.30    --  108.56 -94.00 -30.00  112
  3  ω     56.00 108.00   0.50    3.30    --  108.56-125.00  60.00  104
  4  ω     43.00  68.00   0.50    3.30    --  108.56 -61.00  90.00   50
  5  ω     21.00  64.00   0.50    0.83    --   46.87 -68.00  43.00   86
  6  ω     36.00 110.00   0.50    3.30    --  108.56-125.00 -60.00  148
  7  ω     96.00 121.00   0.50    3.30    --  108.56  45.00 -60.00   50
  8  ω    132.00 177.00   0.50    3.30    --  108.56  45.00 -60.00   90
  9  ω    102.00 176.00   0.50    3.30    --  108.56 125.00 120.00  148
 10  ω     96.00 178.00   0.50    3.30    --  108.56  45.00 120.00  164
 11  ω     91.00 178.00   0.50    3.30    --  108.56  68.00 177.00  174
 12  ω    -40.00  25.00   0.50    0.83    --  -46.87  57.00 120.00  130
 13  ω    -46.00 -20.00   0.50    3.30    --  -88.50  45.00 120.00   52
 14  ω    -65.00  23.00   0.50    0.83    --  -46.87  68.00 177.00  176
 15  ω    -70.00 -18.00   0.50    3.30    --  -88.50  61.00 150.00  104
 16  ω    -82.00 -26.00   0.50    3.30    --  -88.50  68.00 177.00  112
 17  ω    -48.00 -17.00   0.50    3.30    --  -88.50  45.00   0.00   62
 18  ω    -71.00 -29.00   0.50    3.30    --  -88.50  61.00 -60.00   84
 19  ω   -111.00 -48.00   0.50    0.83    --  -46.87 -68.00  43.00  126
 20  ω   -112.00 -74.00   0.50    0.83    --  -46.87-125.00-180.00   76
 21  ω   -160.00-133.00   0.50    3.30    --  -88.50 -68.00  43.00   54
 22  ω   -134.00 -84.00   0.50    3.30    --  -88.50 -94.00 150.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0950321000
_diffrn_orient_matrix_UB_12      -0.0159677000
_diffrn_orient_matrix_UB_13      -0.0096041000
_diffrn_orient_matrix_UB_21      0.0428492000
_diffrn_orient_matrix_UB_22      0.0411610000
_diffrn_orient_matrix_UB_23      0.0332225000
_diffrn_orient_matrix_UB_31      0.0067052000
_diffrn_orient_matrix_UB_32      -0.0368952000
_diffrn_orient_matrix_UB_33      0.0412783000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16662
_reflns_number_total             20793
_reflns_odcompleteness_completeness 99.81
_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 1.171.40.80a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.748
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1324
_refine_ls_number_reflns         20793
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0448
_refine_ls_restrained_S_all      1.087
_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)+(0.0593P)²+4.0015P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1141
_refine_ls_wR_factor_ref         0.1211
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 O3-O4 = O5-O3 = O4-O5
 2.1 with sigma of 0.02
 N5-O3 = N5-O4 = N5-O5
 1.23 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(N5) \\sim Ueq, Uanis(O5) \\sim Ueq, Uanis(O4) \\sim Ueq, Uanis(O3) \\sim
Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C12(H12),
 C13(H13), C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22),
  C23(H23), C24(H24), C25(H25), C26(H26), C28(H28), C29(H29), C30(H30),
 C31(H31), C32(H32), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C40(H40),
  C41(H41), C42(H42), C43(H43), C44(H44), C46(H46), C47(H47), C48(H48),
 C49(H49), C50(H50), C52(H52), C53(H53), C54(H54), C55(H55), C56(H56), C58(H58),
  C59(H59), C60(H60), C61(H61), C62(H62), C64(H64), C65(H65), C66(H66),
 C67(H67), C68(H68), C70(H70), C71(H71), C72(H72), C73(H73), C74(H74), C76(H76),
  C77(H77), C78(H78), C79(H79), C80(H80), C82(H82), C83(H83), C84(H84),
 C85(H85), C86(H86), C88(H88), C89(H89), C90(H90), C91(H91), C92(H92), C94(H94),
  C95(H95), C96(H96), C97(H97), C98(H98), C100(H100), C101(H101), C102(H102),
 C103(H103), C104(H104), C106(H106), C107(H107), C108(H108), C109(H109),
 C110(H110), C112(H112), C113(H113), C114(H114), C115(H115), C116(H116),
 C118(H118), C119(H119), C120(H120), C121(H121), C122(H122), C124(H124),
 C125(H125), C126(H126), C127(H127), C128(H128)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.01469(2) -0.03629(2) 0.75241(2) 0.04082(9) Uani 1 1 d . . . . .
Cu2 Cu 0.13901(2) 0.10933(2) 0.84816(2) 0.04137(9) Uani 1 1 d . . . . .
Cu3 Cu -0.18202(2) 0.08733(2) 0.65718(2) 0.04251(9) Uani 1 1 d . . . . .
P1 P 0.12070(5) -0.06655(2) 0.70949(2) 0.04724(15) Uani 1 1 d . . . . .
P2 P -0.06908(5) -0.09135(2) 0.78894(2) 0.04518(15) Uani 1 1 d . . . . .
P3 P 0.26249(5) 0.14209(2) 0.82209(2) 0.04655(15) Uani 1 1 d . . . . .
P4 P 0.09891(5) 0.13139(2) 0.91730(2) 0.04387(14) Uani 1 1 d . . . . .
P5 P -0.14845(5) 0.12253(2) 0.59125(2) 0.04603(15) Uani 1 1 d . . . . .
P6 P -0.31541(5) 0.09417(2) 0.68550(2) 0.04510(15) Uani 1 1 d . . . . .
O1 O 0.02981(12) 0.11252(6) 0.79438(5) 0.0451(4) Uani 1 1 d . . . . .
O2 O -0.07653(12) 0.10550(6) 0.71109(6) 0.0450(4) Uani 1 1 d . . . . .
N1 N 0.11849(14) 0.03434(7) 0.83180(6) 0.0395(4) Uani 1 1 d . . . . .
N2 N 0.05738(13) 0.02753(7) 0.79108(6) 0.0377(4) Uani 1 1 d . . . . .
N3 N -0.06343(14) 0.01948(7) 0.71566(6) 0.0386(4) Uani 1 1 d . . . . .
N4 N -0.12549(13) 0.01880(7) 0.67508(6) 0.0383(4) Uani 1 1 d . . . . .
C1 C 0.3477(2) -0.01600(13) 0.98233(11) 0.0700(8) Uani 1 1 d . . . . .
H1 H 0.3325 0.0165 0.9731 0.084 Uiso 1 1 calc R U . . .
C2 C 0.4054(3) -0.02457(17) 1.02355(13) 0.0907(12) Uani 1 1 d . . . . .
H2 H 0.4295 0.0023 1.0416 0.109 Uiso 1 1 calc R U . . .
C3 C 0.4272(3) -0.07226(19) 1.03775(15) 0.0982(13) Uani 1 1 d . . . . .
H3 H 0.4651 -0.0777 1.0657 0.118 Uiso 1 1 calc R U . . .
C4 C 0.3939(3) -0.11167(17) 1.01120(15) 0.0961(13) Uani 1 1 d . . . . .
H4 H 0.4095 -0.1441 1.0208 0.115 Uiso 1 1 calc R U . . .
C5 C 0.3366(3) -0.10355(13) 0.96987(13) 0.0761(9) Uani 1 1 d . . . . .
H5 H 0.3137 -0.1307 0.9518 0.091 Uiso 1 1 calc R U . . .
C6 C 0.3128(2) -0.05543(11) 0.95501(10) 0.0559(7) Uani 1 1 d . . . . .
C7 C 0.2494(2) -0.04887(10) 0.91236(9) 0.0553(7) Uani 1 1 d . . . . .
H7 H 0.2311 -0.0780 0.8962 0.066 Uiso 1 1 calc R U . . .
C8 C 0.21397(19) -0.00663(9) 0.89332(8) 0.0477(6) Uani 1 1 d . . . . .
H8 H 0.2307 0.0236 0.9080 0.057 Uiso 1 1 calc R U . . .
C9 C 0.15097(18) -0.00630(9) 0.85095(8) 0.0441(5) Uani 1 1 d . . . . .
H9 H 0.1330 -0.0366 0.8368 0.053 Uiso 1 1 calc R U . . .
C10 C 0.01813(15) 0.07030(8) 0.77571(7) 0.0363(5) Uani 1 1 d . . . . .
C11 C -0.04566(16) 0.06600(8) 0.73066(7) 0.0373(5) Uani 1 1 d . . . . .
C12 C -0.14050(17) -0.02407(9) 0.65511(8) 0.0418(5) Uani 1 1 d . . . . .
H12 H -0.1097 -0.0522 0.6679 0.050 Uiso 1 1 calc R U . . .
C13 C -0.20418(18) -0.02863(9) 0.61345(8) 0.0458(6) Uani 1 1 d . . . . .
H13 H -0.2326 0.0002 0.6007 0.055 Uiso 1 1 calc R U . . .
C14 C -0.22514(19) -0.07224(10) 0.59174(9) 0.0502(6) Uani 1 1 d . . . . .
H14 H -0.1969 -0.1006 0.6055 0.060 Uiso 1 1 calc R U . . .
C15 C -0.28733(19) -0.07977(10) 0.54896(9) 0.0506(6) Uani 1 1 d . . . . .
C16 C -0.3293(2) -0.04084(12) 0.52277(10) 0.0659(8) Uani 1 1 d . . . . .
H16 H -0.3185 -0.0082 0.5329 0.079 Uiso 1 1 calc R U . . .
C17 C -0.3867(3) -0.04968(16) 0.48196(11) 0.0798(10) Uani 1 1 d . . . . .
H17 H -0.4150 -0.0230 0.4652 0.096 Uiso 1 1 calc R U . . .
C18 C -0.4023(3) -0.09690(18) 0.46595(12) 0.0865(12) Uani 1 1 d . . . . .
H18 H -0.4407 -0.1024 0.4382 0.104 Uiso 1 1 calc R U . . .
C19 C -0.3616(3) -0.13657(16) 0.49071(13) 0.0856(11) Uani 1 1 d . . . . .
H19 H -0.3723 -0.1690 0.4798 0.103 Uiso 1 1 calc R U . . .
C20 C -0.3045(2) -0.12802(12) 0.53208(11) 0.0667(8) Uani 1 1 d . . . . .
H20 H -0.2772 -0.1549 0.5488 0.080 Uiso 1 1 calc R U . . .
C21 C 0.2116(2) -0.10809(11) 0.73504(10) 0.0589(7) Uani 1 1 d . . . . .
C22 C 0.2628(3) -0.09260(14) 0.77610(13) 0.0769(9) Uani 1 1 d . . . . .
H22 H 0.2486 -0.0628 0.7900 0.092 Uiso 1 1 calc R U . . .
C23 C 0.3351(3) -0.12091(18) 0.79680(17) 0.1022(14) Uani 1 1 d . . . . .
H23 H 0.3688 -0.1102 0.8246 0.123 Uiso 1 1 calc R U . . .
C24 C 0.3571(4) -0.16432(19) 0.7766(2) 0.1248(19) Uani 1 1 d . . . . .
H24 H 0.4060 -0.1831 0.7906 0.150 Uiso 1 1 calc R U . . .
C25 C 0.3074(4) -0.18039(16) 0.7359(2) 0.1245(19) Uani 1 1 d . . . . .
H25 H 0.3225 -0.2101 0.7222 0.149 Uiso 1 1 calc R U . . .
C26 C 0.2346(3) -0.15239(13) 0.71508(15) 0.0876(11) Uani 1 1 d . . . . .
H26 H 0.2009 -0.1635 0.6875 0.105 Uiso 1 1 calc R U . . .
C27 C 0.0628(2) -0.10089(10) 0.65948(9) 0.0536(6) Uani 1 1 d . . . . .
C28 C 0.0188(2) -0.14541(12) 0.66683(12) 0.0694(8) Uani 1 1 d . . . . .
H28 H 0.0233 -0.1587 0.6968 0.083 Uiso 1 1 calc R U . . .
C29 C -0.0317(3) -0.17013(14) 0.62969(15) 0.0866(11) Uani 1 1 d . . . . .
H29 H -0.0603 -0.2001 0.6349 0.104 Uiso 1 1 calc R U . . .
C30 C -0.0398(3) -0.15088(17) 0.58560(15) 0.0880(12) Uani 1 1 d . . . . .
H30 H -0.0734 -0.1678 0.5609 0.106 Uiso 1 1 calc R U . . .
C31 C 0.0015(3) -0.10666(17) 0.57781(12) 0.0816(10) Uani 1 1 d . . . . .
H31 H -0.0050 -0.0932 0.5479 0.098 Uiso 1 1 calc R U . . .
C32 C 0.0531(2) -0.08188(13) 0.61437(10) 0.0644(8) Uani 1 1 d . . . . .
H32 H 0.0816 -0.0521 0.6086 0.077 Uiso 1 1 calc R U . . .
C33 C 0.18607(19) -0.01943(10) 0.68268(9) 0.0502(6) Uani 1 1 d . . . . .
C34 C 0.2652(2) -0.03095(13) 0.66483(12) 0.0708(8) Uani 1 1 d . . . . .
H34 H 0.2885 -0.0632 0.6676 0.085 Uiso 1 1 calc R U . . .
C35 C 0.3095(2) 0.00569(16) 0.64280(13) 0.0829(10) Uani 1 1 d . . . . .
H35 H 0.3620 -0.0023 0.6304 0.100 Uiso 1 1 calc R U . . .
C36 C 0.2772(3) 0.05320(14) 0.63916(11) 0.0753(9) Uani 1 1 d . . . . .
H36 H 0.3076 0.0775 0.6244 0.090 Uiso 1 1 calc R U . . .
C37 C 0.2006(3) 0.06520(12) 0.65704(11) 0.0708(9) Uani 1 1 d . . . . .
H37 H 0.1790 0.0978 0.6548 0.085 Uiso 1 1 calc R U . . .
C38 C 0.1544(2) 0.02905(11) 0.67866(10) 0.0615(7) Uani 1 1 d . . . . .
H38 H 0.1016 0.0375 0.6906 0.074 Uiso 1 1 calc R U . . .
C39 C -0.1247(2) -0.14418(10) 0.75629(10) 0.0585(7) Uani 1 1 d . . . . .
C40 C -0.1044(3) -0.19363(12) 0.76673(14) 0.0896(12) Uani 1 1 d . . . . .
H40 H -0.0611 -0.2017 0.7921 0.107 Uiso 1 1 calc R U . . .
C41 C -0.1485(4) -0.23139(15) 0.73944(19) 0.127(2) Uani 1 1 d . . . . .
H41 H -0.1340 -0.2646 0.7463 0.153 Uiso 1 1 calc R U . . .
C42 C -0.2134(4) -0.21990(18) 0.70249(18) 0.128(2) Uani 1 1 d . . . . .
H42 H -0.2434 -0.2454 0.6847 0.153 Uiso 1 1 calc R U . . .
C43 C -0.2338(3) -0.17211(16) 0.69188(14) 0.0976(13) Uani 1 1 d . . . . .
H43 H -0.2773 -0.1646 0.6665 0.117 Uiso 1 1 calc R U . . .
C44 C -0.1903(3) -0.13379(12) 0.71848(11) 0.0697(9) Uani 1 1 d . . . . .
H44 H -0.2052 -0.1008 0.7109 0.084 Uiso 1 1 calc R U . . .
C45 C -0.0043(2) -0.12082(9) 0.84018(9) 0.0507(6) Uani 1 1 d . . . . .
C46 C 0.0788(2) -0.14183(10) 0.83575(11) 0.0606(7) Uani 1 1 d . . . . .
H46 H 0.1000 -0.1405 0.8070 0.073 Uiso 1 1 calc R U . . .
C47 C 0.1309(2) -0.16474(11) 0.87288(12) 0.0701(9) Uani 1 1 d . . . . .
H47 H 0.1862 -0.1791 0.8690 0.084 Uiso 1 1 calc R U . . .
C48 C 0.1010(3) -0.16624(13) 0.91556(13) 0.0812(10) Uani 1 1 d . . . . .
H48 H 0.1362 -0.1815 0.9408 0.097 Uiso 1 1 calc R U . . .
C49 C 0.0207(3) -0.14571(17) 0.92104(12) 0.0976(13) Uani 1 1 d . . . . .
H49 H 0.0013 -0.1464 0.9503 0.117 Uiso 1 1 calc R U . . .
C50 C -0.0343(3) -0.12324(14) 0.88321(11) 0.0771(10) Uani 1 1 d . . . . .
H50 H -0.0905 -0.1101 0.8872 0.093 Uiso 1 1 calc R U . . .
C51 C -0.16516(19) -0.06236(10) 0.81184(9) 0.0503(6) Uani 1 1 d . . . . .
C52 C -0.2448(2) -0.08741(12) 0.81625(10) 0.0625(7) Uani 1 1 d . . . . .
H52 H -0.2510 -0.1208 0.8077 0.075 Uiso 1 1 calc R U . . .
C53 C -0.3154(2) -0.06296(16) 0.83345(11) 0.0737(9) Uani 1 1 d . . . . .
H53 H -0.3691 -0.0799 0.8359 0.088 Uiso 1 1 calc R U . . .
C54 C -0.3063(3) -0.01395(16) 0.84674(11) 0.0785(10) Uani 1 1 d . . . . .
H54 H -0.3536 0.0023 0.8584 0.094 Uiso 1 1 calc R U . . .
C55 C -0.2277(3) 0.01116(13) 0.84294(11) 0.0728(9) Uani 1 1 d . . . . .
H55 H -0.2215 0.0444 0.8523 0.087 Uiso 1 1 calc R U . . .
C56 C -0.1574(2) -0.01268(11) 0.82523(10) 0.0596(7) Uani 1 1 d . . . . .
H56 H -0.1045 0.0048 0.8223 0.072 Uiso 1 1 calc R U . . .
C57 C 0.34107(19) 0.09120(10) 0.81555(9) 0.0521(6) Uani 1 1 d . . . . .
C58 C 0.3575(2) 0.07471(13) 0.77169(11) 0.0666(8) Uani 1 1 d . . . . .
H58 H 0.3347 0.0927 0.7451 0.080 Uiso 1 1 calc R U . . .
C59 C 0.4073(3) 0.03193(14) 0.76756(14) 0.0818(10) Uani 1 1 d . . . . .
H59 H 0.4175 0.0211 0.7381 0.098 Uiso 1 1 calc R U . . .
C60 C 0.4420(3) 0.00512(14) 0.80656(17) 0.0871(11) Uani 1 1 d . . . . .
H60 H 0.4760 -0.0236 0.8037 0.105 Uiso 1 1 calc R U . . .
C61 C 0.4261(2) 0.02107(14) 0.84973(15) 0.0803(10) Uani 1 1 d . . . . .
H61 H 0.4496 0.0030 0.8761 0.096 Uiso 1 1 calc R U . . .
C62 C 0.3760(2) 0.06345(12) 0.85470(11) 0.0645(8) Uani 1 1 d . . . . .
H62 H 0.3655 0.0736 0.8843 0.077 Uiso 1 1 calc R U . . .
C63 C 0.3244(2) 0.18733(10) 0.86199(9) 0.0549(7) Uani 1 1 d . . . . .
C64 C 0.4142(2) 0.18362(13) 0.88150(12) 0.0725(9) Uani 1 1 d . . . . .
H64 H 0.4503 0.1585 0.8717 0.087 Uiso 1 1 calc R U . . .
C65 C 0.4511(3) 0.21723(17) 0.91580(14) 0.0918(12) Uani 1 1 d . . . . .
H65 H 0.5116 0.2144 0.9288 0.110 Uiso 1 1 calc R U . . .
C66 C 0.3989(4) 0.25405(17) 0.93034(15) 0.1043(15) Uani 1 1 d . . . . .
H66 H 0.4232 0.2757 0.9540 0.125 Uiso 1 1 calc R U . . .
C67 C 0.3110(4) 0.25945(15) 0.91031(16) 0.1011(14) Uani 1 1 d . . . . .
H67 H 0.2761 0.2855 0.9195 0.121 Uiso 1 1 calc R U . . .
C68 C 0.2735(3) 0.22601(12) 0.87624(12) 0.0731(9) Uani 1 1 d . . . . .
H68 H 0.2134 0.2297 0.8628 0.088 Uiso 1 1 calc R U . . .
C69 C 0.2520(2) 0.17509(11) 0.76622(9) 0.0567(7) Uani 1 1 d . . . . .
C70 C 0.1713(3) 0.17300(12) 0.73644(10) 0.0686(8) Uani 1 1 d . . . . .
H70 H 0.1222 0.1556 0.7450 0.082 Uiso 1 1 calc R U . . .
C71 C 0.1637(3) 0.19733(14) 0.69316(12) 0.0852(11) Uani 1 1 d . . . . .
H71 H 0.1096 0.1956 0.6728 0.102 Uiso 1 1 calc R U . . .
C72 C 0.2347(4) 0.22337(15) 0.68083(13) 0.0933(13) Uani 1 1 d . . . . .
H72 H 0.2294 0.2390 0.6518 0.112 Uiso 1 1 calc R U . . .
C73 C 0.3130(4) 0.22666(17) 0.71040(15) 0.1021(14) Uani 1 1 d . . . . .
H73 H 0.3607 0.2453 0.7019 0.123 Uiso 1 1 calc R U . . .
C74 C 0.3234(3) 0.20245(15) 0.75358(13) 0.0823(10) Uani 1 1 d . . . . .
H74 H 0.3778 0.2047 0.7736 0.099 Uiso 1 1 calc R U . . .
C75 C 0.18442(19) 0.12016(9) 0.96823(8) 0.0468(6) Uani 1 1 d . . . . .
C76 C 0.2733(2) 0.13231(13) 0.96553(10) 0.0642(8) Uani 1 1 d . . . . .
H76 H 0.2881 0.1469 0.9384 0.077 Uiso 1 1 calc R U . . .
C77 C 0.3413(2) 0.12317(15) 1.00241(11) 0.0754(9) Uani 1 1 d . . . . .
H77 H 0.4009 0.1318 1.0000 0.090 Uiso 1 1 calc R U . . .
C78 C 0.3201(3) 0.10119(12) 1.04270(11) 0.0681(8) Uani 1 1 d . . . . .
H78 H 0.3654 0.0950 1.0676 0.082 Uiso 1 1 calc R U . . .
C79 C 0.2329(3) 0.08860(12) 1.04580(10) 0.0689(9) Uani 1 1 d . . . . .
H79 H 0.2187 0.0736 1.0729 0.083 Uiso 1 1 calc R U . . .
C80 C 0.1655(2) 0.09787(12) 1.00927(9) 0.0623(7) Uani 1 1 d . . . . .
H80 H 0.1061 0.0891 1.0120 0.075 Uiso 1 1 calc R U . . .
C81 C -0.0008(2) 0.09943(11) 0.93306(9) 0.0543(7) Uani 1 1 d . . . . .
C82 C -0.0750(2) 0.12384(15) 0.94584(12) 0.0750(9) Uani 1 1 d . . . . .
H82 H -0.0774 0.1585 0.9456 0.090 Uiso 1 1 calc R U . . .
C83 C -0.1464(3) 0.0962(2) 0.95918(15) 0.1001(14) Uani 1 1 d . . . . .
H83 H -0.1966 0.1126 0.9678 0.120 Uiso 1 1 calc R U . . .
C84 C -0.1433(3) 0.0449(2) 0.95964(15) 0.1040(15) Uani 1 1 d . . . . .
H84 H -0.1906 0.0266 0.9692 0.125 Uiso 1 1 calc R U . . .
C85 C -0.0713(3) 0.02104(16) 0.94622(14) 0.0918(12) Uani 1 1 d . . . . .
H85 H -0.0699 -0.0137 0.9462 0.110 Uiso 1 1 calc R U . . .
C86 C 0.0002(2) 0.04725(12) 0.93258(11) 0.0699(9) Uani 1 1 d . . . . .
H86 H 0.0490 0.0303 0.9231 0.084 Uiso 1 1 calc R U . . .
C87 C 0.0682(2) 0.19686(10) 0.92123(10) 0.0569(7) Uani 1 1 d . . . . .
C88 C 0.0830(3) 0.22445(13) 0.96233(13) 0.0836(11) Uani 1 1 d . . . . .
H88 H 0.1130 0.2100 0.9894 0.100 Uiso 1 1 calc R U . . .
C89 C 0.0534(4) 0.27279(17) 0.96306(19) 0.1171(17) Uani 1 1 d . . . . .
H89 H 0.0647 0.2912 0.9905 0.141 Uiso 1 1 calc R U . . .
C90 C 0.0078(4) 0.29412(18) 0.9240(2) 0.1287(19) Uani 1 1 d . . . . .
H90 H -0.0145 0.3264 0.9253 0.154 Uiso 1 1 calc R U . . .
C91 C -0.0052(4) 0.26839(17) 0.88300(19) 0.1110(15) Uani 1 1 d . . . . .
H91 H -0.0339 0.2836 0.8560 0.133 Uiso 1 1 calc R U . . .
C92 C 0.0244(3) 0.21935(13) 0.88151(13) 0.0779(9) Uani 1 1 d . . . . .
H92 H 0.0145 0.2016 0.8536 0.094 Uiso 1 1 calc R U . . .
C93 C -0.22293(19) 0.11170(10) 0.53626(9) 0.0490(6) Uani 1 1 d . . . . .
C94 C -0.1911(2) 0.11100(15) 0.49322(10) 0.0728(9) Uani 1 1 d . . . . .
H94 H -0.1297 0.1159 0.4920 0.087 Uiso 1 1 calc R U . . .
C95 C -0.2492(3) 0.10316(17) 0.45247(11) 0.0872(11) Uani 1 1 d . . . . .
H95 H -0.2268 0.1028 0.4240 0.105 Uiso 1 1 calc R U . . .
C96 C -0.3395(3) 0.09592(14) 0.45358(12) 0.0782(10) Uani 1 1 d . . . . .
H96 H -0.3784 0.0900 0.4261 0.094 Uiso 1 1 calc R U . . .
C97 C -0.3722(2) 0.09741(14) 0.49537(12) 0.0758(9) Uani 1 1 d . . . . .
H97 H -0.4340 0.0933 0.4962 0.091 Uiso 1 1 calc R U . . .
C98 C -0.3143(2) 0.10499(12) 0.53647(10) 0.0618(7) Uani 1 1 d . . . . .
H98 H -0.3375 0.1056 0.5647 0.074 Uiso 1 1 calc R U . . .
C99 C -0.1523(2) 0.18993(10) 0.59859(10) 0.0579(7) Uani 1 1 d . . . . .
C100 C -0.1933(3) 0.22240(12) 0.56469(12) 0.0816(11) Uani 1 1 d . . . . .
H100 H -0.2150 0.2102 0.5351 0.098 Uiso 1 1 calc R U . . .
C101 C -0.2022(4) 0.27233(14) 0.57400(16) 0.1170(18) Uani 1 1 d . . . . .
H101 H -0.2300 0.2936 0.5509 0.140 Uiso 1 1 calc R U . . .
C102 C -0.1701(5) 0.29068(15) 0.61742(18) 0.129(2) Uani 1 1 d . . . . .
H102 H -0.1771 0.3244 0.6240 0.155 Uiso 1 1 calc R U . . .
C103 C -0.1279(4) 0.25960(15) 0.65115(16) 0.1181(19) Uani 1 1 d . . . . .
H103 H -0.1046 0.2724 0.6803 0.142 Uiso 1 1 calc R U . . .
C104 C -0.1196(3) 0.20923(12) 0.64211(11) 0.0801(10) Uani 1 1 d . . . . .
H104 H -0.0919 0.1882 0.6654 0.096 Uiso 1 1 calc R U . . .
C105 C -0.0374(2) 0.10945(11) 0.57424(9) 0.0547(7) Uani 1 1 d . . . . .
C106 C 0.0232(2) 0.14639(14) 0.56534(11) 0.0728(9) Uani 1 1 d . . . . .
H106 H 0.0101 0.1798 0.5702 0.087 Uiso 1 1 calc R U . . .
C107 C 0.1034(3) 0.13340(19) 0.54920(13) 0.0875(11) Uani 1 1 d . . . . .
H107 H 0.1442 0.1582 0.5436 0.105 Uiso 1 1 calc R U . . .
C108 C 0.1234(3) 0.0848(2) 0.54145(12) 0.0894(12) Uani 1 1 d . . . . .
H108 H 0.1772 0.0767 0.5303 0.107 Uiso 1 1 calc R U . . .
C109 C 0.0638(3) 0.04741(16) 0.55009(12) 0.0810(10) Uani 1 1 d . . . . .
H109 H 0.0769 0.0142 0.5444 0.097 Uiso 1 1 calc R U . . .
C110 C -0.0157(2) 0.05988(13) 0.56730(10) 0.0658(8) Uani 1 1 d . . . . .
H110 H -0.0548 0.0348 0.5743 0.079 Uiso 1 1 calc R U . . .
C111 C -0.4017(2) 0.13791(10) 0.65840(9) 0.0544(7) Uani 1 1 d . . . . .
C112 C -0.3734(3) 0.18123(12) 0.63927(12) 0.0734(9) Uani 1 1 d . . . . .
H112 H -0.3119 0.1871 0.6392 0.088 Uiso 1 1 calc R U . . .
C113 C -0.4375(4) 0.21638(14) 0.61996(15) 0.0955(13) Uani 1 1 d . . . . .
H113 H -0.4182 0.2456 0.6070 0.115 Uiso 1 1 calc R U . . .
C114 C -0.5265(3) 0.20826(16) 0.61991(16) 0.0989(14) Uani 1 1 d . . . . .
H114 H -0.5685 0.2317 0.6066 0.119 Uiso 1 1 calc R U . . .
C115 C -0.5555(3) 0.16578(15) 0.63924(16) 0.0927(12) Uani 1 1 d . . . . .
H115 H -0.6171 0.1606 0.6397 0.111 Uiso 1 1 calc R U . . .
C116 C -0.4940(2) 0.13062(13) 0.65808(12) 0.0715(9) Uani 1 1 d . . . . .
H116 H -0.5144 0.1015 0.6708 0.086 Uiso 1 1 calc R U . . .
C117 C -0.3123(2) 0.11027(10) 0.74744(9) 0.0522(6) Uani 1 1 d . . . . .
C118 C -0.3875(3) 0.10552(15) 0.77003(12) 0.0812(10) Uani 1 1 d . . . . .
H118 H -0.4407 0.0920 0.7543 0.097 Uiso 1 1 calc R U . . .
C119 C -0.3840(3) 0.12079(17) 0.81607(13) 0.0950(13) Uani 1 1 d . . . . .
H119 H -0.4347 0.1170 0.8312 0.114 Uiso 1 1 calc R U . . .
C120 C -0.3072(3) 0.14120(14) 0.83926(12) 0.0872(12) Uani 1 1 d . . . . .
H120 H -0.3058 0.1519 0.8700 0.105 Uiso 1 1 calc R U . . .
C121 C -0.2328(3) 0.14591(13) 0.81760(11) 0.0768(10) Uani 1 1 d . . . . .
H121 H -0.1801 0.1596 0.8336 0.092 Uiso 1 1 calc R U . . .
C122 C -0.2345(2) 0.13039(11) 0.77146(10) 0.0602(7) Uani 1 1 d . . . . .
H122 H -0.1829 0.1336 0.7569 0.072 Uiso 1 1 calc R U . . .
C123 C -0.37180(18) 0.03355(10) 0.67825(9) 0.0490(6) Uani 1 1 d . . . . .
C124 C -0.4141(2) 0.01936(11) 0.63432(10) 0.0567(7) Uani 1 1 d . . . . .
H124 H -0.4197 0.0424 0.6100 0.068 Uiso 1 1 calc R U . . .
C125 C -0.4480(2) -0.02823(12) 0.62597(12) 0.0677(8) Uani 1 1 d . . . . .
H125 H -0.4752 -0.0372 0.5962 0.081 Uiso 1 1 calc R U . . .
C126 C -0.4415(3) -0.06232(13) 0.66165(14) 0.0806(10) Uani 1 1 d . . . . .
H126 H -0.4660 -0.0941 0.6564 0.097 Uiso 1 1 calc R U . . .
C127 C -0.3986(3) -0.04932(14) 0.70505(14) 0.0892(12) Uani 1 1 d . . . . .
H127 H -0.3930 -0.0727 0.7291 0.107 Uiso 1 1 calc R U . . .
C128 C -0.3634(3) -0.00183(12) 0.71347(11) 0.0714(9) Uani 1 1 d . . . . .
H128 H -0.3339 0.0064 0.7430 0.086 Uiso 1 1 calc R U . . .
O3 O -0.2474(7) 0.2429(3) 1.0173(3) 0.352(5) Uani 1 1 d D U . . .
O4 O -0.2651(9) 0.2398(4) 0.9373(4) 0.412(7) Uani 1 1 d D U . . .
O5 O -0.3580(6) 0.2487(3) 0.9943(3) 0.260(3) Uani 1 1 d D U . . .
N5 N -0.2841(14) 0.2351(13) 0.9783(6) 0.66(3) Uani 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 P1 2.2875(7) . ?
Cu1 P2 2.2831(7) . ?
Cu1 N2 2.0918(18) . ?
Cu1 N3 2.0896(19) . ?
Cu2 P3 2.2596(7) . ?
Cu2 P4 2.2423(7) . ?
Cu2 O1 2.0880(17) . ?
Cu2 N1 2.0760(19) . ?
Cu3 P5 2.2433(7) . ?
Cu3 P6 2.2591(7) . ?
Cu3 O2 2.1089(16) . ?
Cu3 N4 2.0550(19) . ?
P1 C21 1.827(3) . ?
P1 C27 1.825(3) . ?
P1 C33 1.830(3) . ?
P2 C39 1.833(3) . ?
P2 C45 1.829(3) . ?
P2 C51 1.831(3) . ?
P3 C57 1.823(3) . ?
P3 C63 1.830(3) . ?
P3 C69 1.827(3) . ?
P4 C75 1.831(3) . ?
P4 C81 1.827(3) . ?
P4 C87 1.819(3) . ?
P5 C93 1.829(3) . ?
P5 C99 1.819(3) . ?
P5 C105 1.823(3) . ?
P6 C111 1.832(3) . ?
P6 C117 1.835(3) . ?
P6 C123 1.826(3) . ?
O1 C10 1.255(3) . ?
O2 C11 1.256(3) . ?
N1 N2 1.395(3) . ?
N1 C9 1.284(3) . ?
N2 C10 1.333(3) . ?
N3 N4 1.388(3) . ?
N3 C11 1.334(3) . ?
N4 C12 1.290(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.387(4) . ?
C1 C6 1.376(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.367(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.357(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.384(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.389(4) . ?
C6 C7 1.455(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.334(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.435(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.505(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.430(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.342(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.451(4) . ?
C15 C16 1.385(4) . ?
C15 C20 1.392(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.377(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.355(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.374(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.386(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.381(5) . ?
C21 C26 1.383(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.383(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.361(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.369(7) . ?
C25 H25 0.9300 . ?
C25 C26 1.385(6) . ?
C26 H26 0.9300 . ?
C27 C28 1.391(4) . ?
C27 C32 1.387(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.389(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.364(6) . ?
C30 H30 0.9300 . ?
C30 C31 1.368(6) . ?
C31 H31 0.9300 . ?
C31 C32 1.385(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.385(4) . ?
C33 C38 1.380(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.386(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.359(5) . ?
C36 H36 0.9300 . ?
C36 C37 1.354(5) . ?
C37 H37 0.9300 . ?
C37 C38 1.386(4) . ?
C38 H38 0.9300 . ?
C39 C40 1.382(4) . ?
C39 C44 1.388(5) . ?
C40 H40 0.9300 . ?
C40 C41 1.390(5) . ?
C41 H41 0.9300 . ?
C41 C42 1.371(7) . ?
C42 H42 0.9300 . ?
C42 C43 1.341(7) . ?
C43 H43 0.9300 . ?
C43 C44 1.387(5) . ?
C44 H44 0.9300 . ?
C45 C46 1.381(4) . ?
C45 C50 1.380(4) . ?
C46 H46 0.9300 . ?
C46 C47 1.377(4) . ?
C47 H47 0.9300 . ?
C47 C48 1.368(5) . ?
C48 H48 0.9300 . ?
C48 C49 1.346(6) . ?
C49 H49 0.9300 . ?
C49 C50 1.406(5) . ?
C50 H50 0.9300 . ?
C51 C52 1.384(4) . ?
C51 C56 1.386(4) . ?
C52 H52 0.9300 . ?
C52 C53 1.389(5) . ?
C53 H53 0.9300 . ?
C53 C54 1.369(5) . ?
C54 H54 0.9300 . ?
C54 C55 1.367(5) . ?
C55 H55 0.9300 . ?
C55 C56 1.384(4) . ?
C56 H56 0.9300 . ?
C57 C58 1.395(4) . ?
C57 C62 1.392(4) . ?
C58 H58 0.9300 . ?
C58 C59 1.379(5) . ?
C59 H59 0.9300 . ?
C59 C60 1.375(6) . ?
C60 H60 0.9300 . ?
C60 C61 1.370(6) . ?
C61 H61 0.9300 . ?
C61 C62 1.377(5) . ?
C62 H62 0.9300 . ?
C63 C64 1.380(5) . ?
C63 C68 1.379(5) . ?
C64 H64 0.9300 . ?
C64 C65 1.394(5) . ?
C65 H65 0.9300 . ?
C65 C66 1.358(7) . ?
C66 H66 0.9300 . ?
C66 C67 1.364(7) . ?
C67 H67 0.9300 . ?
C67 C68 1.388(5) . ?
C68 H68 0.9300 . ?
C69 C70 1.378(5) . ?
C69 C74 1.382(5) . ?
C70 H70 0.9300 . ?
C70 C71 1.400(4) . ?
C71 H71 0.9300 . ?
C71 C72 1.355(6) . ?
C72 H72 0.9300 . ?
C72 C73 1.349(6) . ?
C73 H73 0.9300 . ?
C73 C74 1.395(5) . ?
C74 H74 0.9300 . ?
C75 C76 1.376(4) . ?
C75 C80 1.391(4) . ?
C76 H76 0.9300 . ?
C76 C77 1.385(4) . ?
C77 H77 0.9300 . ?
C77 C78 1.379(5) . ?
C78 H78 0.9300 . ?
C78 C79 1.357(5) . ?
C79 H79 0.9300 . ?
C79 C80 1.374(4) . ?
C80 H80 0.9300 . ?
C81 C82 1.378(5) . ?
C81 C86 1.397(4) . ?
C82 H82 0.9300 . ?
C82 C83 1.393(5) . ?
C83 H83 0.9300 . ?
C83 C84 1.377(7) . ?
C84 H84 0.9300 . ?
C84 C85 1.351(7) . ?
C85 H85 0.9300 . ?
C85 C86 1.378(5) . ?
C86 H86 0.9300 . ?
C87 C88 1.390(4) . ?
C87 C92 1.377(5) . ?
C88 H88 0.9300 . ?
C88 C89 1.368(6) . ?
C89 H89 0.9300 . ?
C89 C90 1.360(7) . ?
C90 H90 0.9300 . ?
C90 C91 1.360(7) . ?
C91 H91 0.9300 . ?
C91 C92 1.388(5) . ?
C92 H92 0.9300 . ?
C93 C94 1.391(4) . ?
C93 C98 1.373(4) . ?
C94 H94 0.9300 . ?
C94 C95 1.376(5) . ?
C95 H95 0.9300 . ?
C95 C96 1.363(5) . ?
C96 H96 0.9300 . ?
C96 C97 1.364(5) . ?
C97 H97 0.9300 . ?
C97 C98 1.382(4) . ?
C98 H98 0.9300 . ?
C99 C100 1.386(4) . ?
C99 C104 1.383(4) . ?
C100 H100 0.9300 . ?
C100 C101 1.374(5) . ?
C101 H101 0.9300 . ?
C101 C102 1.369(6) . ?
C102 H102 0.9300 . ?
C102 C103 1.367(6) . ?
C103 H103 0.9300 . ?
C103 C104 1.383(5) . ?
C104 H104 0.9300 . ?
C105 C106 1.387(4) . ?
C105 C110 1.388(4) . ?
C106 H106 0.9300 . ?
C106 C107 1.386(5) . ?
C107 H107 0.9300 . ?
C107 C108 1.359(6) . ?
C108 H108 0.9300 . ?
C108 C109 1.384(6) . ?
C109 H109 0.9300 . ?
C109 C110 1.387(5) . ?
C110 H110 0.9300 . ?
C111 C112 1.376(4) . ?
C111 C116 1.387(4) . ?
C112 H112 0.9300 . ?
C112 C113 1.399(5) . ?
C113 H113 0.9300 . ?
C113 C114 1.343(7) . ?
C114 H114 0.9300 . ?
C114 C115 1.364(6) . ?
C115 H115 0.9300 . ?
C115 C116 1.372(5) . ?
C116 H116 0.9300 . ?
C117 C118 1.379(4) . ?
C117 C122 1.375(4) . ?
C118 H118 0.9300 . ?
C118 C119 1.385(5) . ?
C119 H119 0.9300 . ?
C119 C120 1.357(6) . ?
C120 H120 0.9300 . ?
C120 C121 1.352(6) . ?
C121 H121 0.9300 . ?
C121 C122 1.393(4) . ?
C122 H122 0.9300 . ?
C123 C124 1.389(4) . ?
C123 C128 1.383(4) . ?
C124 H124 0.9300 . ?
C124 C125 1.379(4) . ?
C125 H125 0.9300 . ?
C125 C126 1.370(5) . ?
C126 H126 0.9300 . ?
C126 C127 1.370(5) . ?
C127 H127 0.9300 . ?
C127 C128 1.384(5) . ?
C128 H128 0.9300 . ?
O3 O5 1.695(10) . ?
O3 N5 1.200(17) . ?
O4 N5 1.261(16) . ?
O5 N5 1.305(18) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Cu1 P1 119.01(3) . . ?
N2 Cu1 P1 113.43(6) . . ?
N2 Cu1 P2 115.20(5) . . ?
N3 Cu1 P1 110.82(6) . . ?
N3 Cu1 P2 113.26(6) . . ?
N3 Cu1 N2 78.07(7) . . ?
P4 Cu2 P3 121.66(3) . . ?
O1 Cu2 P3 108.78(5) . . ?
O1 Cu2 P4 112.03(5) . . ?
N1 Cu2 P3 113.62(6) . . ?
N1 Cu2 P4 114.11(6) . . ?
N1 Cu2 O1 78.21(7) . . ?
P5 Cu3 P6 125.80(3) . . ?
O2 Cu3 P5 107.37(5) . . ?
O2 Cu3 P6 108.42(5) . . ?
N4 Cu3 P5 117.19(6) . . ?
N4 Cu3 P6 109.35(6) . . ?
N4 Cu3 O2 77.49(7) . . ?
C21 P1 Cu1 121.70(10) . . ?
C21 P1 C33 100.53(14) . . ?
C27 P1 Cu1 108.77(9) . . ?
C27 P1 C21 104.76(13) . . ?
C27 P1 C33 103.49(12) . . ?
C33 P1 Cu1 115.67(9) . . ?
C39 P2 Cu1 119.83(9) . . ?
C45 P2 Cu1 113.08(10) . . ?
C45 P2 C39 103.45(13) . . ?
C45 P2 C51 103.97(12) . . ?
C51 P2 Cu1 113.47(9) . . ?
C51 P2 C39 101.16(14) . . ?
C57 P3 Cu2 107.97(9) . . ?
C57 P3 C63 106.62(14) . . ?
C57 P3 C69 104.30(13) . . ?
C63 P3 Cu2 114.13(9) . . ?
C69 P3 Cu2 120.59(11) . . ?
C69 P3 C63 102.09(13) . . ?
C75 P4 Cu2 115.50(9) . . ?
C81 P4 Cu2 115.19(9) . . ?
C81 P4 C75 102.79(12) . . ?
C87 P4 Cu2 114.21(9) . . ?
C87 P4 C75 105.11(13) . . ?
C87 P4 C81 102.47(14) . . ?
C93 P5 Cu3 119.38(9) . . ?
C99 P5 Cu3 107.66(9) . . ?
C99 P5 C93 103.49(13) . . ?
C99 P5 C105 105.48(14) . . ?
C105 P5 Cu3 117.78(9) . . ?
C105 P5 C93 101.44(12) . . ?
C111 P6 Cu3 119.81(10) . . ?
C111 P6 C117 100.79(12) . . ?
C117 P6 Cu3 117.92(10) . . ?
C123 P6 Cu3 107.46(9) . . ?
C123 P6 C111 103.61(13) . . ?
C123 P6 C117 105.63(12) . . ?
C10 O1 Cu2 109.26(14) . . ?
C11 O2 Cu3 109.04(14) . . ?
N2 N1 Cu2 112.10(13) . . ?
C9 N1 Cu2 133.41(17) . . ?
C9 N1 N2 114.49(19) . . ?
N1 N2 Cu1 132.14(14) . . ?
C10 N2 Cu1 115.94(14) . . ?
C10 N2 N1 111.88(17) . . ?
N4 N3 Cu1 132.66(14) . . ?
C11 N3 Cu1 115.57(15) . . ?
C11 N3 N4 111.41(18) . . ?
N3 N4 Cu3 113.70(13) . . ?
C12 N4 Cu3 130.01(16) . . ?
C12 N4 N3 116.27(19) . . ?
C2 C1 H1 119.8 . . ?
C6 C1 H1 119.8 . . ?
C6 C1 C2 120.3(3) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.3(4) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.3(3) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.9(4) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.8(4) . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C5 118.4(3) . . ?
C1 C6 C7 122.8(3) . . ?
C5 C6 C7 118.8(3) . . ?
C6 C7 H7 115.7 . . ?
C8 C7 C6 128.6(3) . . ?
C8 C7 H7 115.7 . . ?
C7 C8 H8 119.0 . . ?
C7 C8 C9 122.0(2) . . ?
C9 C8 H8 119.0 . . ?
N1 C9 C8 122.3(2) . . ?
N1 C9 H9 118.8 . . ?
C8 C9 H9 118.8 . . ?
O1 C10 N2 127.1(2) . . ?
O1 C10 C11 118.3(2) . . ?
N2 C10 C11 114.64(18) . . ?
O2 C11 N3 126.7(2) . . ?
O2 C11 C10 118.17(19) . . ?
N3 C11 C10 115.15(19) . . ?
N4 C12 H12 119.8 . . ?
N4 C12 C13 120.4(2) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 118.3 . . ?
C14 C13 C12 123.5(2) . . ?
C14 C13 H13 118.3 . . ?
C13 C14 H14 116.6 . . ?
C13 C14 C15 126.7(3) . . ?
C15 C14 H14 116.6 . . ?
C16 C15 C14 123.1(2) . . ?
C16 C15 C20 117.4(3) . . ?
C20 C15 C14 119.4(3) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 C15 121.1(3) . . ?
C17 C16 H16 119.4 . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.6(4) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.1(3) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 120.2 . . ?
C18 C19 C20 119.6(3) . . ?
C20 C19 H19 120.2 . . ?
C15 C20 H20 119.5 . . ?
C19 C20 C15 121.1(3) . . ?
C19 C20 H20 119.5 . . ?
C22 C21 P1 117.0(2) . . ?
C22 C21 C26 118.4(3) . . ?
C26 C21 P1 124.5(3) . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C23 120.7(4) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.2(4) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.2(4) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 120.0(4) . . ?
C26 C25 H25 120.0 . . ?
C21 C26 C25 120.5(4) . . ?
C21 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C28 C27 P1 119.5(2) . . ?
C32 C27 P1 122.3(2) . . ?
C32 C27 C28 117.9(3) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.4(3) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.6(4) . . ?
C30 C29 H29 119.7 . . ?
C29 C30 H30 120.1 . . ?
C29 C30 C31 119.8(3) . . ?
C31 C30 H30 120.1 . . ?
C30 C31 H31 119.9 . . ?
C30 C31 C32 120.2(4) . . ?
C32 C31 H31 119.9 . . ?
C27 C32 H32 119.5 . . ?
C31 C32 C27 121.0(3) . . ?
C31 C32 H32 119.5 . . ?
C34 C33 P1 122.3(2) . . ?
C38 C33 P1 119.2(2) . . ?
C38 C33 C34 118.4(3) . . ?
C33 C34 H34 120.1 . . ?
C33 C34 C35 119.9(3) . . ?
C35 C34 H34 120.1 . . ?
C34 C35 H35 119.6 . . ?
C36 C35 C34 120.8(3) . . ?
C36 C35 H35 119.6 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 120.0(3) . . ?
C37 C36 H36 120.0 . . ?
C36 C37 H37 119.9 . . ?
C36 C37 C38 120.2(3) . . ?
C38 C37 H37 119.9 . . ?
C33 C38 C37 120.7(3) . . ?
C33 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C40 C39 P2 123.9(3) . . ?
C40 C39 C44 118.2(3) . . ?
C44 C39 P2 117.9(2) . . ?
C39 C40 H40 119.9 . . ?
C39 C40 C41 120.1(4) . . ?
C41 C40 H40 119.9 . . ?
C40 C41 H41 119.9 . . ?
C42 C41 C40 120.3(4) . . ?
C42 C41 H41 119.9 . . ?
C41 C42 H42 119.8 . . ?
C43 C42 C41 120.3(4) . . ?
C43 C42 H42 119.8 . . ?
C42 C43 H43 119.8 . . ?
C42 C43 C44 120.4(4) . . ?
C44 C43 H43 119.8 . . ?
C39 C44 H44 119.7 . . ?
C43 C44 C39 120.7(3) . . ?
C43 C44 H44 119.7 . . ?
C46 C45 P2 118.6(2) . . ?
C50 C45 P2 123.3(2) . . ?
C50 C45 C46 118.1(3) . . ?
C45 C46 H46 119.2 . . ?
C47 C46 C45 121.6(3) . . ?
C47 C46 H46 119.2 . . ?
C46 C47 H47 120.1 . . ?
C48 C47 C46 119.7(3) . . ?
C48 C47 H47 120.1 . . ?
C47 C48 H48 120.0 . . ?
C49 C48 C47 120.0(3) . . ?
C49 C48 H48 120.0 . . ?
C48 C49 H49 119.5 . . ?
C48 C49 C50 121.0(3) . . ?
C50 C49 H49 119.5 . . ?
C45 C50 C49 119.5(3) . . ?
C45 C50 H50 120.2 . . ?
C49 C50 H50 120.2 . . ?
C52 C51 P2 123.4(2) . . ?
C52 C51 C56 118.6(3) . . ?
C56 C51 P2 118.0(2) . . ?
C51 C52 H52 119.8 . . ?
C51 C52 C53 120.4(3) . . ?
C53 C52 H52 119.8 . . ?
C52 C53 H53 119.9 . . ?
C54 C53 C52 120.1(3) . . ?
C54 C53 H53 119.9 . . ?
C53 C54 H54 119.9 . . ?
C55 C54 C53 120.1(3) . . ?
C55 C54 H54 119.9 . . ?
C54 C55 H55 119.9 . . ?
C54 C55 C56 120.2(3) . . ?
C56 C55 H55 119.9 . . ?
C51 C56 H56 119.7 . . ?
C55 C56 C51 120.6(3) . . ?
C55 C56 H56 119.7 . . ?
C58 C57 P3 121.8(2) . . ?
C62 C57 P3 119.2(2) . . ?
C62 C57 C58 118.4(3) . . ?
C57 C58 H58 119.8 . . ?
C59 C58 C57 120.4(3) . . ?
C59 C58 H58 119.8 . . ?
C58 C59 H59 119.7 . . ?
C60 C59 C58 120.6(3) . . ?
C60 C59 H59 119.7 . . ?
C59 C60 H60 120.3 . . ?
C61 C60 C59 119.3(3) . . ?
C61 C60 H60 120.3 . . ?
C60 C61 H61 119.4 . . ?
C60 C61 C62 121.2(3) . . ?
C62 C61 H61 119.4 . . ?
C57 C62 H62 119.9 . . ?
C61 C62 C57 120.1(3) . . ?
C61 C62 H62 119.9 . . ?
C64 C63 P3 125.7(2) . . ?
C68 C63 P3 115.8(3) . . ?
C68 C63 C64 118.2(3) . . ?
C63 C64 H64 119.8 . . ?
C63 C64 C65 120.5(4) . . ?
C65 C64 H64 119.8 . . ?
C64 C65 H65 119.9 . . ?
C66 C65 C64 120.2(4) . . ?
C66 C65 H65 119.9 . . ?
C65 C66 H66 119.9 . . ?
C65 C66 C67 120.2(4) . . ?
C67 C66 H66 119.9 . . ?
C66 C67 H67 120.0 . . ?
C66 C67 C68 119.9(4) . . ?
C68 C67 H67 120.0 . . ?
C63 C68 C67 120.9(4) . . ?
C63 C68 H68 119.6 . . ?
C67 C68 H68 119.6 . . ?
C70 C69 P3 119.4(2) . . ?
C70 C69 C74 119.5(3) . . ?
C74 C69 P3 121.1(3) . . ?
C69 C70 H70 120.2 . . ?
C69 C70 C71 119.6(3) . . ?
C71 C70 H70 120.2 . . ?
C70 C71 H71 119.8 . . ?
C72 C71 C70 120.3(4) . . ?
C72 C71 H71 119.8 . . ?
C71 C72 H72 119.8 . . ?
C73 C72 C71 120.3(3) . . ?
C73 C72 H72 119.8 . . ?
C72 C73 H73 119.5 . . ?
C72 C73 C74 120.9(4) . . ?
C74 C73 H73 119.5 . . ?
C69 C74 C73 119.3(4) . . ?
C69 C74 H74 120.3 . . ?
C73 C74 H74 120.3 . . ?
C76 C75 P4 118.83(19) . . ?
C76 C75 C80 117.5(3) . . ?
C80 C75 P4 123.7(2) . . ?
C75 C76 H76 119.3 . . ?
C75 C76 C77 121.3(3) . . ?
C77 C76 H76 119.3 . . ?
C76 C77 H77 120.1 . . ?
C78 C77 C76 119.7(3) . . ?
C78 C77 H77 120.1 . . ?
C77 C78 H78 120.2 . . ?
C79 C78 C77 119.7(3) . . ?
C79 C78 H78 120.2 . . ?
C78 C79 H79 119.7 . . ?
C78 C79 C80 120.6(3) . . ?
C80 C79 H79 119.7 . . ?
C75 C80 H80 119.4 . . ?
C79 C80 C75 121.2(3) . . ?
C79 C80 H80 119.4 . . ?
C82 C81 P4 123.7(3) . . ?
C82 C81 C86 119.2(3) . . ?
C86 C81 P4 117.1(2) . . ?
C81 C82 H82 120.2 . . ?
C81 C82 C83 119.6(4) . . ?
C83 C82 H82 120.2 . . ?
C82 C83 H83 119.8 . . ?
C84 C83 C82 120.4(4) . . ?
C84 C83 H83 119.8 . . ?
C83 C84 H84 120.1 . . ?
C85 C84 C83 119.8(4) . . ?
C85 C84 H84 120.1 . . ?
C84 C85 H85 119.4 . . ?
C84 C85 C86 121.2(4) . . ?
C86 C85 H85 119.4 . . ?
C81 C86 H86 120.1 . . ?
C85 C86 C81 119.8(4) . . ?
C85 C86 H86 120.1 . . ?
C88 C87 P4 123.7(3) . . ?
C92 C87 P4 117.6(2) . . ?
C92 C87 C88 118.6(3) . . ?
C87 C88 H88 119.9 . . ?
C89 C88 C87 120.2(4) . . ?
C89 C88 H88 119.9 . . ?
C88 C89 H89 119.7 . . ?
C90 C89 C88 120.6(4) . . ?
C90 C89 H89 119.7 . . ?
C89 C90 H90 119.9 . . ?
C91 C90 C89 120.2(4) . . ?
C91 C90 H90 119.9 . . ?
C90 C91 H91 120.0 . . ?
C90 C91 C92 120.0(4) . . ?
C92 C91 H91 120.0 . . ?
C87 C92 C91 120.2(4) . . ?
C87 C92 H92 119.9 . . ?
C91 C92 H92 119.9 . . ?
C94 C93 P5 122.5(2) . . ?
C98 C93 P5 119.9(2) . . ?
C98 C93 C94 117.6(3) . . ?
C93 C94 H94 119.5 . . ?
C95 C94 C93 121.0(3) . . ?
C95 C94 H94 119.5 . . ?
C94 C95 H95 119.8 . . ?
C96 C95 C94 120.4(3) . . ?
C96 C95 H95 119.8 . . ?
C95 C96 H96 120.3 . . ?
C95 C96 C97 119.5(3) . . ?
C97 C96 H96 120.3 . . ?
C96 C97 H97 119.8 . . ?
C96 C97 C98 120.5(3) . . ?
C98 C97 H97 119.8 . . ?
C93 C98 C97 121.1(3) . . ?
C93 C98 H98 119.5 . . ?
C97 C98 H98 119.5 . . ?
C100 C99 P5 123.9(2) . . ?
C104 C99 P5 117.6(2) . . ?
C104 C99 C100 118.2(3) . . ?
C99 C100 H100 119.4 . . ?
C101 C100 C99 121.2(3) . . ?
C101 C100 H100 119.4 . . ?
C100 C101 H101 120.1 . . ?
C102 C101 C100 119.8(4) . . ?
C102 C101 H101 120.1 . . ?
C101 C102 H102 120.0 . . ?
C103 C102 C101 120.1(4) . . ?
C103 C102 H102 120.0 . . ?
C102 C103 H103 119.9 . . ?
C102 C103 C104 120.3(4) . . ?
C104 C103 H103 119.9 . . ?
C99 C104 H104 119.8 . . ?
C103 C104 C99 120.5(3) . . ?
C103 C104 H104 119.8 . . ?
C106 C105 P5 123.4(3) . . ?
C106 C105 C110 119.0(3) . . ?
C110 C105 P5 117.5(2) . . ?
C105 C106 H106 120.1 . . ?
C107 C106 C105 119.8(4) . . ?
C107 C106 H106 120.1 . . ?
C106 C107 H107 119.5 . . ?
C108 C107 C106 120.9(4) . . ?
C108 C107 H107 119.5 . . ?
C107 C108 H108 119.9 . . ?
C107 C108 C109 120.2(4) . . ?
C109 C108 H108 119.9 . . ?
C108 C109 H109 120.3 . . ?
C108 C109 C110 119.4(4) . . ?
C110 C109 H109 120.3 . . ?
C105 C110 H110 119.7 . . ?
C109 C110 C105 120.7(3) . . ?
C109 C110 H110 119.7 . . ?
C112 C111 P6 118.3(3) . . ?
C112 C111 C116 118.3(3) . . ?
C116 C111 P6 123.3(2) . . ?
C111 C112 H112 120.1 . . ?
C111 C112 C113 119.8(4) . . ?
C113 C112 H112 120.1 . . ?
C112 C113 H113 119.7 . . ?
C114 C113 C112 120.6(4) . . ?
C114 C113 H113 119.7 . . ?
C113 C114 H114 119.9 . . ?
C113 C114 C115 120.2(4) . . ?
C115 C114 H114 119.9 . . ?
C114 C115 H115 119.9 . . ?
C114 C115 C116 120.2(4) . . ?
C116 C115 H115 119.9 . . ?
C111 C116 H116 119.6 . . ?
C115 C116 C111 120.8(4) . . ?
C115 C116 H116 119.6 . . ?
C118 C117 P6 121.9(2) . . ?
C122 C117 P6 119.3(2) . . ?
C122 C117 C118 118.7(3) . . ?
C117 C118 H118 119.9 . . ?
C117 C118 C119 120.2(4) . . ?
C119 C118 H118 119.9 . . ?
C118 C119 H119 119.7 . . ?
C120 C119 C118 120.6(4) . . ?
C120 C119 H119 119.7 . . ?
C119 C120 H120 120.1 . . ?
C121 C120 C119 119.8(3) . . ?
C121 C120 H120 120.1 . . ?
C120 C121 H121 119.7 . . ?
C120 C121 C122 120.6(4) . . ?
C122 C121 H121 119.7 . . ?
C117 C122 C121 120.0(3) . . ?
C117 C122 H122 120.0 . . ?
C121 C122 H122 120.0 . . ?
C124 C123 P6 119.4(2) . . ?
C128 C123 P6 122.1(2) . . ?
C128 C123 C124 117.9(3) . . ?
C123 C124 H124 119.3 . . ?
C125 C124 C123 121.4(3) . . ?
C125 C124 H124 119.3 . . ?
C124 C125 H125 120.1 . . ?
C126 C125 C124 119.9(3) . . ?
C126 C125 H125 120.1 . . ?
C125 C126 H126 120.2 . . ?
C125 C126 C127 119.6(3) . . ?
C127 C126 H126 120.2 . . ?
C126 C127 H127 119.6 . . ?
C126 C127 C128 120.7(3) . . ?
C128 C127 H127 119.6 . . ?
C123 C128 C127 120.5(3) . . ?
C123 C128 H128 119.8 . . ?
C127 C128 H128 119.8 . . ?
N5 O3 O5 50.1(9) . . ?
N5 O5 O3 44.8(8) . . ?
O3 N5 O4 137(2) . . ?
O3 N5 O5 85.1(12) . . ?
O4 N5 O5 128(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 P1 C21 C22 -51.7(3) . . . . ?
Cu1 P1 C21 C26 131.2(3) . . . . ?
Cu1 P1 C27 C28 -67.7(3) . . . . ?
Cu1 P1 C27 C32 105.8(2) . . . . ?
Cu1 P1 C33 C34 165.2(2) . . . . ?
Cu1 P1 C33 C38 -16.9(3) . . . . ?
Cu1 P2 C39 C40 116.8(3) . . . . ?
Cu1 P2 C39 C44 -62.3(3) . . . . ?
Cu1 P2 C45 C46 -49.7(2) . . . . ?
Cu1 P2 C45 C50 130.4(3) . . . . ?
Cu1 P2 C51 C52 150.6(2) . . . . ?
Cu1 P2 C51 C56 -29.2(2) . . . . ?
Cu1 N2 C10 O1 176.43(19) . . . . ?
Cu1 N2 C10 C11 -4.4(2) . . . . ?
Cu1 N3 N4 Cu3 179.11(11) . . . . ?
Cu1 N3 N4 C12 0.6(3) . . . . ?
Cu1 N3 C11 O2 171.60(19) . . . . ?
Cu1 N3 C11 C10 -8.4(2) . . . . ?
Cu2 P3 C57 C58 109.6(2) . . . . ?
Cu2 P3 C57 C62 -61.3(2) . . . . ?
Cu2 P3 C63 C64 121.3(2) . . . . ?
Cu2 P3 C63 C68 -53.2(2) . . . . ?
Cu2 P3 C69 C70 -10.5(3) . . . . ?
Cu2 P3 C69 C74 168.9(2) . . . . ?
Cu2 P4 C75 C76 43.5(3) . . . . ?
Cu2 P4 C75 C80 -133.6(2) . . . . ?
Cu2 P4 C81 C82 -126.8(2) . . . . ?
Cu2 P4 C81 C86 54.2(2) . . . . ?
Cu2 P4 C87 C88 -148.0(3) . . . . ?
Cu2 P4 C87 C92 34.9(3) . . . . ?
Cu2 O1 C10 N2 10.1(3) . . . . ?
Cu2 O1 C10 C11 -169.02(16) . . . . ?
Cu2 N1 N2 Cu1 174.36(11) . . . . ?
Cu2 N1 N2 C10 -7.9(2) . . . . ?
Cu2 N1 C9 C8 1.7(4) . . . . ?
Cu3 P5 C93 C94 -149.6(2) . . . . ?
Cu3 P5 C93 C98 31.9(3) . . . . ?
Cu3 P5 C99 C100 -135.8(3) . . . . ?
Cu3 P5 C99 C104 38.2(3) . . . . ?
Cu3 P5 C105 C106 -125.4(2) . . . . ?
Cu3 P5 C105 C110 58.5(2) . . . . ?
Cu3 P6 C111 C112 -32.1(3) . . . . ?
Cu3 P6 C111 C116 150.9(2) . . . . ?
Cu3 P6 C117 C118 -166.7(3) . . . . ?
Cu3 P6 C117 C122 17.1(3) . . . . ?
Cu3 P6 C123 C124 -76.7(2) . . . . ?
Cu3 P6 C123 C128 94.1(3) . . . . ?
Cu3 O2 C11 N3 11.1(3) . . . . ?
Cu3 O2 C11 C10 -168.87(16) . . . . ?
Cu3 N4 C12 C13 1.0(3) . . . . ?
P1 C21 C22 C23 -177.5(3) . . . . ?
P1 C21 C26 C25 177.0(4) . . . . ?
P1 C27 C28 C29 174.9(3) . . . . ?
P1 C27 C32 C31 -173.9(3) . . . . ?
P1 C33 C34 C35 176.8(3) . . . . ?
P1 C33 C38 C37 -177.7(2) . . . . ?
P2 C39 C40 C41 -178.6(4) . . . . ?
P2 C39 C44 C43 178.9(3) . . . . ?
P2 C45 C46 C47 -179.8(2) . . . . ?
P2 C45 C50 C49 -178.7(3) . . . . ?
P2 C51 C52 C53 -179.3(2) . . . . ?
P2 C51 C56 C55 -179.8(2) . . . . ?
P3 C57 C58 C59 -171.0(3) . . . . ?
P3 C57 C62 C61 171.8(3) . . . . ?
P3 C63 C64 C65 -172.2(3) . . . . ?
P3 C63 C68 C67 173.0(3) . . . . ?
P3 C69 C70 C71 -178.6(3) . . . . ?
P3 C69 C74 C73 179.3(3) . . . . ?
P4 C75 C76 C77 -177.9(3) . . . . ?
P4 C75 C80 C79 177.5(2) . . . . ?
P4 C81 C82 C83 -177.3(3) . . . . ?
P4 C81 C86 C85 177.0(3) . . . . ?
P4 C87 C88 C89 -176.4(4) . . . . ?
P4 C87 C92 C91 176.4(4) . . . . ?
P5 C93 C94 C95 -179.4(3) . . . . ?
P5 C93 C98 C97 179.1(3) . . . . ?
P5 C99 C100 C101 173.2(4) . . . . ?
P5 C99 C104 C103 -174.3(4) . . . . ?
P5 C105 C106 C107 -175.2(3) . . . . ?
P5 C105 C110 C109 173.9(2) . . . . ?
P6 C111 C112 C113 -177.5(3) . . . . ?
P6 C111 C116 C115 176.8(3) . . . . ?
P6 C117 C118 C119 -176.2(3) . . . . ?
P6 C117 C122 C121 175.7(2) . . . . ?
P6 C123 C124 C125 172.1(2) . . . . ?
P6 C123 C128 C127 -172.7(3) . . . . ?
O1 C10 C11 O2 7.7(3) . . . . ?
O1 C10 C11 N3 -172.3(2) . . . . ?
N1 N2 C10 O1 -1.7(3) . . . . ?
N1 N2 C10 C11 177.45(18) . . . . ?
N2 N1 C9 C8 -179.3(2) . . . . ?
N2 C10 C11 O2 -171.5(2) . . . . ?
N2 C10 C11 N3 8.5(3) . . . . ?
N3 N4 C12 C13 179.2(2) . . . . ?
N4 N3 C11 O2 -2.5(3) . . . . ?
N4 N3 C11 C10 177.54(18) . . . . ?
N4 C12 C13 C14 -177.8(2) . . . . ?
C1 C2 C3 C4 1.2(7) . . . . ?
C1 C6 C7 C8 -1.3(5) . . . . ?
C2 C1 C6 C5 0.2(5) . . . . ?
C2 C1 C6 C7 177.7(3) . . . . ?
C2 C3 C4 C5 -0.9(7) . . . . ?
C3 C4 C5 C6 0.2(7) . . . . ?
C4 C5 C6 C1 0.1(5) . . . . ?
C4 C5 C6 C7 -177.4(4) . . . . ?
C5 C6 C7 C8 176.1(3) . . . . ?
C6 C1 C2 C3 -0.9(6) . . . . ?
C6 C7 C8 C9 -179.3(3) . . . . ?
C7 C8 C9 N1 -178.1(3) . . . . ?
C9 N1 N2 Cu1 -4.8(3) . . . . ?
C9 N1 N2 C10 172.9(2) . . . . ?
C11 N3 N4 Cu3 -8.2(2) . . . . ?
C11 N3 N4 C12 173.3(2) . . . . ?
C12 C13 C14 C15 -178.6(3) . . . . ?
C13 C14 C15 C16 4.7(5) . . . . ?
C13 C14 C15 C20 -177.3(3) . . . . ?
C14 C15 C16 C17 178.9(3) . . . . ?
C14 C15 C20 C19 -178.3(3) . . . . ?
C15 C16 C17 C18 -1.1(6) . . . . ?
C16 C15 C20 C19 -0.2(5) . . . . ?
C16 C17 C18 C19 0.7(6) . . . . ?
C17 C18 C19 C20 0.0(6) . . . . ?
C18 C19 C20 C15 -0.2(6) . . . . ?
C20 C15 C16 C17 0.8(5) . . . . ?
C21 P1 C27 C28 63.8(3) . . . . ?
C21 P1 C27 C32 -122.6(3) . . . . ?
C21 P1 C33 C34 32.1(3) . . . . ?
C21 P1 C33 C38 -149.9(2) . . . . ?
C21 C22 C23 C24 0.5(7) . . . . ?
C22 C21 C26 C25 -0.1(6) . . . . ?
C22 C23 C24 C25 -0.4(9) . . . . ?
C23 C24 C25 C26 0.1(9) . . . . ?
C24 C25 C26 C21 0.2(8) . . . . ?
C26 C21 C22 C23 -0.3(6) . . . . ?
C27 P1 C21 C22 -175.4(3) . . . . ?
C27 P1 C21 C26 7.6(3) . . . . ?
C27 P1 C33 C34 -76.0(3) . . . . ?
C27 P1 C33 C38 101.9(2) . . . . ?
C27 C28 C29 C30 -0.7(6) . . . . ?
C28 C27 C32 C31 -0.3(5) . . . . ?
C28 C29 C30 C31 -0.5(6) . . . . ?
C29 C30 C31 C32 1.3(6) . . . . ?
C30 C31 C32 C27 -0.9(5) . . . . ?
C32 C27 C28 C29 1.1(5) . . . . ?
C33 P1 C21 C22 77.5(3) . . . . ?
C33 P1 C21 C26 -99.5(3) . . . . ?
C33 P1 C27 C28 168.8(2) . . . . ?
C33 P1 C27 C32 -17.7(3) . . . . ?
C33 C34 C35 C36 1.1(6) . . . . ?
C34 C33 C38 C37 0.3(5) . . . . ?
C34 C35 C36 C37 -0.2(6) . . . . ?
C35 C36 C37 C38 -0.7(5) . . . . ?
C36 C37 C38 C33 0.6(5) . . . . ?
C38 C33 C34 C35 -1.2(5) . . . . ?
C39 P2 C45 C46 81.4(2) . . . . ?
C39 P2 C45 C50 -98.5(3) . . . . ?
C39 P2 C51 C52 20.9(3) . . . . ?
C39 P2 C51 C56 -158.8(2) . . . . ?
C39 C40 C41 C42 -1.0(8) . . . . ?
C40 C39 C44 C43 -0.3(5) . . . . ?
C40 C41 C42 C43 1.1(10) . . . . ?
C41 C42 C43 C44 -0.8(9) . . . . ?
C42 C43 C44 C39 0.4(7) . . . . ?
C44 C39 C40 C41 0.6(6) . . . . ?
C45 P2 C39 C40 -10.2(3) . . . . ?
C45 P2 C39 C44 170.7(2) . . . . ?
C45 P2 C51 C52 -86.1(2) . . . . ?
C45 P2 C51 C56 94.1(2) . . . . ?
C45 C46 C47 C48 -1.1(5) . . . . ?
C46 C45 C50 C49 1.4(5) . . . . ?
C46 C47 C48 C49 0.5(6) . . . . ?
C47 C48 C49 C50 1.0(7) . . . . ?
C48 C49 C50 C45 -2.0(7) . . . . ?
C50 C45 C46 C47 0.1(5) . . . . ?
C51 P2 C39 C40 -117.6(3) . . . . ?
C51 P2 C39 C44 63.2(3) . . . . ?
C51 P2 C45 C46 -173.2(2) . . . . ?
C51 P2 C45 C50 6.9(3) . . . . ?
C51 C52 C53 C54 -0.8(5) . . . . ?
C52 C51 C56 C55 0.4(4) . . . . ?
C52 C53 C54 C55 0.3(5) . . . . ?
C53 C54 C55 C56 0.6(5) . . . . ?
C54 C55 C56 C51 -1.0(5) . . . . ?
C56 C51 C52 C53 0.5(4) . . . . ?
C57 P3 C63 C64 2.2(3) . . . . ?
C57 P3 C63 C68 -172.3(2) . . . . ?
C57 P3 C69 C70 110.8(3) . . . . ?
C57 P3 C69 C74 -69.8(3) . . . . ?
C57 C58 C59 C60 -0.5(6) . . . . ?
C58 C57 C62 C61 0.5(5) . . . . ?
C58 C59 C60 C61 0.5(6) . . . . ?
C59 C60 C61 C62 0.0(6) . . . . ?
C60 C61 C62 C57 -0.5(5) . . . . ?
C62 C57 C58 C59 -0.1(5) . . . . ?
C63 P3 C57 C58 -127.3(3) . . . . ?
C63 P3 C57 C62 61.8(3) . . . . ?
C63 P3 C69 C70 -138.3(3) . . . . ?
C63 P3 C69 C74 41.1(3) . . . . ?
C63 C64 C65 C66 0.0(5) . . . . ?
C64 C63 C68 C67 -1.9(5) . . . . ?
C64 C65 C66 C67 -2.3(6) . . . . ?
C65 C66 C67 C68 2.6(7) . . . . ?
C66 C67 C68 C63 -0.4(6) . . . . ?
C68 C63 C64 C65 2.1(5) . . . . ?
C69 P3 C57 C58 -19.8(3) . . . . ?
C69 P3 C57 C62 169.3(2) . . . . ?
C69 P3 C63 C64 -107.0(3) . . . . ?
C69 P3 C63 C68 78.6(2) . . . . ?
C69 C70 C71 C72 -0.9(6) . . . . ?
C70 C69 C74 C73 -1.3(5) . . . . ?
C70 C71 C72 C73 -0.9(6) . . . . ?
C71 C72 C73 C74 1.6(7) . . . . ?
C72 C73 C74 C69 -0.5(7) . . . . ?
C74 C69 C70 C71 2.0(5) . . . . ?
C75 P4 C81 C82 106.7(3) . . . . ?
C75 P4 C81 C86 -72.3(2) . . . . ?
C75 P4 C87 C88 -20.4(3) . . . . ?
C75 P4 C87 C92 162.5(3) . . . . ?
C75 C76 C77 C78 0.4(5) . . . . ?
C76 C75 C80 C79 0.4(4) . . . . ?
C76 C77 C78 C79 0.2(5) . . . . ?
C77 C78 C79 C80 -0.4(5) . . . . ?
C78 C79 C80 C75 0.2(5) . . . . ?
C80 C75 C76 C77 -0.6(5) . . . . ?
C81 P4 C75 C76 169.8(2) . . . . ?
C81 P4 C75 C80 -7.3(3) . . . . ?
C81 P4 C87 C88 86.7(3) . . . . ?
C81 P4 C87 C92 -90.3(3) . . . . ?
C81 C82 C83 C84 0.0(6) . . . . ?
C82 C81 C86 C85 -2.0(5) . . . . ?
C82 C83 C84 C85 -1.3(7) . . . . ?
C83 C84 C85 C86 0.9(7) . . . . ?
C84 C85 C86 C81 0.8(6) . . . . ?
C86 C81 C82 C83 1.6(5) . . . . ?
C87 P4 C75 C76 -83.4(3) . . . . ?
C87 P4 C75 C80 99.6(3) . . . . ?
C87 P4 C81 C82 -2.2(3) . . . . ?
C87 P4 C81 C86 178.8(2) . . . . ?
C87 C88 C89 C90 1.3(8) . . . . ?
C88 C87 C92 C91 -0.8(6) . . . . ?
C88 C89 C90 C91 -3.2(10) . . . . ?
C89 C90 C91 C92 3.0(9) . . . . ?
C90 C91 C92 C87 -1.1(8) . . . . ?
C92 C87 C88 C89 0.7(6) . . . . ?
C93 P5 C99 C100 -8.5(3) . . . . ?
C93 P5 C99 C104 165.5(3) . . . . ?
C93 P5 C105 C106 102.3(3) . . . . ?
C93 P5 C105 C110 -73.8(2) . . . . ?
C93 C94 C95 C96 0.0(6) . . . . ?
C94 C93 C98 C97 0.5(5) . . . . ?
C94 C95 C96 C97 1.2(6) . . . . ?
C95 C96 C97 C98 -1.6(6) . . . . ?
C96 C97 C98 C93 0.7(5) . . . . ?
C98 C93 C94 C95 -0.9(5) . . . . ?
C99 P5 C93 C94 90.9(3) . . . . ?
C99 P5 C93 C98 -87.6(3) . . . . ?
C99 P5 C105 C106 -5.3(3) . . . . ?
C99 P5 C105 C110 178.6(2) . . . . ?
C99 C100 C101 C102 0.2(8) . . . . ?
C100 C99 C104 C103 0.0(6) . . . . ?
C100 C101 C102 C103 1.1(10) . . . . ?
C101 C102 C103 C104 -1.9(10) . . . . ?
C102 C103 C104 C99 1.3(8) . . . . ?
C104 C99 C100 C101 -0.8(6) . . . . ?
C105 P5 C93 C94 -18.3(3) . . . . ?
C105 P5 C93 C98 163.2(2) . . . . ?
C105 P5 C99 C100 97.7(3) . . . . ?
C105 P5 C99 C104 -88.3(3) . . . . ?
C105 C106 C107 C108 0.7(5) . . . . ?
C106 C105 C110 C109 -2.4(4) . . . . ?
C106 C107 C108 C109 -0.7(6) . . . . ?
C107 C108 C109 C110 -0.9(6) . . . . ?
C108 C109 C110 C105 2.4(5) . . . . ?
C110 C105 C106 C107 0.8(5) . . . . ?
C111 P6 C117 C118 60.9(3) . . . . ?
C111 P6 C117 C122 -115.2(2) . . . . ?
C111 P6 C123 C124 51.0(2) . . . . ?
C111 P6 C123 C128 -138.2(3) . . . . ?
C111 C112 C113 C114 0.0(6) . . . . ?
C112 C111 C116 C115 -0.1(5) . . . . ?
C112 C113 C114 C115 0.8(7) . . . . ?
C113 C114 C115 C116 -1.3(7) . . . . ?
C114 C115 C116 C111 0.9(6) . . . . ?
C116 C111 C112 C113 -0.3(5) . . . . ?
C117 P6 C111 C112 99.1(2) . . . . ?
C117 P6 C111 C116 -77.9(3) . . . . ?
C117 P6 C123 C124 156.6(2) . . . . ?
C117 P6 C123 C128 -32.6(3) . . . . ?
C117 C118 C119 C120 0.9(7) . . . . ?
C118 C117 C122 C121 -0.5(5) . . . . ?
C118 C119 C120 C121 -1.2(7) . . . . ?
C119 C120 C121 C122 0.6(6) . . . . ?
C120 C121 C122 C117 0.3(5) . . . . ?
C122 C117 C118 C119 -0.1(5) . . . . ?
C123 P6 C111 C112 -151.7(2) . . . . ?
C123 P6 C111 C116 31.3(3) . . . . ?
C123 P6 C117 C118 -46.7(3) . . . . ?
C123 P6 C117 C122 137.2(2) . . . . ?
C123 C124 C125 C126 1.0(5) . . . . ?
C124 C123 C128 C127 -1.7(5) . . . . ?
C124 C125 C126 C127 -2.1(6) . . . . ?
C125 C126 C127 C128 1.3(7) . . . . ?
C126 C127 C128 C123 0.7(6) . . . . ?
C128 C123 C124 C125 0.9(4) . . . . ?
O3 O5 N5 O4 -150(5) . . . . ?
O5 O3 N5 O4 144(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.024 0.301 0.684 201.6 22.1 ?
2 -0.024 0.699 0.316 201.6 22.5 ?
3 0.476 0.801 0.816 201.6 22.0 ?
4 0.524 0.199 0.184 201.6 22.7 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.734
_oxdiff_exptl_absorpt_empirical_full_min 0.701
