# 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 
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data_1
_database_code_depnum_ccdc_archive 'CCDC 2486986'
_audit_update_record             
;
2025-09-04 deposited with the CCDC.	2026-01-12 downloaded from the CCDC.
;
_audit_creation_date             2025-09-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '1(C42.004 H42.004 Cu N O3 P2)'
_chemical_formula_sum            'C42 H42 Cu N O3 P2'
_chemical_formula_weight         734.24
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   20.5014(11)
_cell_length_b                   10.9874(8)
_cell_length_c                   33.168(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7471.3(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9952
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.19
_shelx_estimated_absorpt_T_max   0.939
_shelx_estimated_absorpt_T_min   0.860
_exptl_absorpt_coefficient_mu    0.710
_exptl_absorpt_correction_T_max  0.7255
_exptl_absorpt_correction_T_min  0.6688
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1462 before and 0.0897 after correction.
The Ratio of minimum to maximum transmission is 0.9218.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3072
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1246
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            405166
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.309
_diffrn_reflns_theta_min         1.853
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8-Ventrure with Photon-III'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'ImS Diamond'
_reflns_Friedel_coverage         0.965
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                16927
_reflns_number_total             18584
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS Inc, 2016)'
_computing_data_collection       'APEX4 (Bruker AXS Inc, 2022)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS Inc, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.954
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.056(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1023
_refine_ls_number_reflns         18584
_refine_ls_number_restraints     310
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0490
_refine_ls_restrained_S_all      1.119
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0436P)²+8.3461P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1093
_refine_ls_wR_factor_ref         0.1136
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.944(13)
 0.056(13)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C60-C62 \\sim C65-C63
 with sigma of 0.04
 C57-C59 \\sim C68-C66
 with sigma of 0.04
 C56-C62 \\sim C69-C63
 with sigma of 0.04
 C61-C62 \\sim C64-C63
 with sigma of 0.02
 C60-C59 \\sim C65-C66
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C47) \\sim Ueq, Uanis(C1) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
Uanis(C36) \\sim Ueq, Uanis(C37) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
Uanis(C68) \\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C58) \\sim Ueq, Uanis(C56)
\\sim Ueq, Uanis(C67) \\sim Ueq, Uanis(C64) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.01
Uanis(C62) \\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C57A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.01
Uanis(C62) = Uanis(C63)
Uanis(C42) = Uanis(C43)
Uanis(C66) = Uanis(C59)
Uanis(C45) = Uanis(C36)
Uanis(C48) = Uanis(C49)
Uanis(C58) = Uanis(C56A)
Uanis(C67) = Uanis(C69)
Uanis(C57) = Uanis(C68)
Uanis(C65) = Uanis(C60)
5. Rigid body (RIGU) restrains
 C68, C67, C69, C64, C65, C66, C63
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C36, C37, C46, C48, C38, C42, C40, C45, C41, C47, C49, C1, C44, C43
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C62, C61, C60, C59, C58, C57, C56
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C68, C66, C67, C65, H65, C64, C69, C63
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C62A, C58A, C56A, H56A, C61A, C60A, C59A, C57A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C56, C57, C58, C59, H59, C60, C61, C62
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
6. Others
 1*[Sof(C56)+Sof(H56)+Sof(C57)+Sof(C58)+Sof(H58)+Sof(C59)+Sof(H59)+Sof(C60)+
 Sof(H60)+Sof(C61)+Sof(C62)+Sof(H62A)+Sof(H62B)+Sof(H62C)]+1*[Sof(C67)+Sof(H67)+
 Sof(C66)+Sof(H66)+Sof(C65)+Sof(H65)+Sof(C64)+Sof(C69)+Sof(H69)+Sof(C68)+
 Sof(C63)+Sof(H63A)+Sof(H63B)+Sof(H63C)]+1*[Sof(C62A)+Sof(H62D)+Sof(H62E)+
 Sof(H62F)+Sof(C58A)+Sof(H58A)+Sof(C57A)+Sof(C56A)+Sof(H56A)+Sof(C61A)+
 Sof(C60A)+Sof(H60A)+Sof(C59A)+Sof(H59A)]=1 with esd of 0.001
 Sof(C45)=Sof(C41)=Sof(H41)=Sof(C47)=Sof(H47)=Sof(C49)=Sof(H49)=Sof(C1)=
 Sof(C44)=Sof(H44)=Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=1-FVAR(1)
 Sof(C36)=Sof(C37)=Sof(H37)=Sof(C46)=Sof(H46)=Sof(C48)=Sof(H48)=Sof(C38)=
 Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=Sof(C40)=Sof(H40)=FVAR(1)
 Sof(C56)=Sof(H56)=Sof(C57)=Sof(C58)=Sof(H58)=Sof(C59)=Sof(H59)=Sof(C60)=
 Sof(H60)=Sof(C61)=Sof(C62)=Sof(H62A)=Sof(H62B)=Sof(H62C)=FVAR(2)
 Sof(C67)=Sof(H67)=Sof(C66)=Sof(H66)=Sof(C65)=Sof(H65)=Sof(C64)=Sof(C69)=
 Sof(H69)=Sof(C68)=Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(H63C)=FVAR(3)
 Sof(C62A)=Sof(H62D)=Sof(H62E)=Sof(H62F)=Sof(C58A)=Sof(H58A)=Sof(C57A)=
 Sof(C56A)=Sof(H56A)=Sof(C61A)=Sof(C60A)=Sof(H60A)=Sof(C59A)=Sof(H59A)=FVAR(4)
7.a Me refined with riding coordinates:
 C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C62A(H62D,H62E,H62F)
7.b Aromatic/amide H refined with riding coordinates:
 C78(H78), C5(H5), C14(H14), C34(H34), C53(H53), C6(H6), C79(H79), C97(H97),
 C3(H3), C82(H82), C51(H51), C88(H88), C89(H89), C54(H54), C7(H7), C19(H19),
 C21(H21), C32(H32), C31(H31), C85(H85), C70(H70), C12(H12), C10(H10), C96(H96),
  C30(H30), C72(H72), C17(H17), C18(H18), C92(H92), C37(H37), C87(H87),
 C23(H23), C74(H74), C80(H80), C95(H95), C73(H73), C27(H27), C11(H11), C55(H55),
  C46(H46), C24(H24), C25(H25), C48(H48), C40(H40), C41(H41), C47(H47),
 C49(H49), C44(H44), C56(H56), C58(H58), C59(H59), C60(H60), C67(H67), C66(H66),
  C65(H65), C69(H69), C58A(H58A), C56A(H56A), C60A(H60A), C59A(H59A)
7.c Fitted hexagon refined as free rotating group:
 C67(C66,C65,C64,C69,C68)
7.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C16(H16A,H16B,H16C), C94(H94A,H94B,H94C), C83(H83A,H83B,
 H83C), C35(H35A,H35B,H35C), C15(H15A,H15B,H15C), C76(H76A,H76B,H76C), C90(H90A,
 H90B,H90C), C02J(H02A,H02B,H02C), C28(H28A,H28B,H28C), C42(H42A,H42B,H42C),
 C43(H43A,H43B,H43C)
;
_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 0.55202(2) 0.16559(5) 0.61928(2) 0.01612(12) Uani 1 1 d . . . . .
Cu2 Cu 0.70190(2) 0.33103(5) 0.35122(2) 0.01820(12) Uani 1 1 d . . . . .
P2 P 0.48437(5) 0.20668(11) 0.56882(4) 0.0155(2) Uani 1 1 d . . . . .
P1 P 0.54888(6) 0.01416(13) 0.66361(4) 0.0196(3) Uani 1 1 d . . . . .
P3 P 0.77016(5) 0.29566(11) 0.40165(4) 0.0160(2) Uani 1 1 d . . . . .
P4 P 0.69656(6) 0.48865(12) 0.30920(5) 0.0202(3) Uani 1 1 d . . . . .
O5 O 0.66635(17) 0.1606(3) 0.32621(12) 0.0249(8) Uani 1 1 d . . . . .
O3 O 0.65365(15) 0.2051(3) 0.60546(11) 0.0209(7) Uani 1 1 d . . . . .
O1 O 0.59690(18) 0.3448(4) 0.63484(13) 0.0299(9) Uani 1 1 d . . . . .
O4 O 0.59891(18) 0.2737(4) 0.35951(12) 0.0336(9) Uani 1 1 d . . . . .
N1 N 0.64995(19) 0.3127(4) 0.61876(16) 0.0271(9) Uani 1 1 d . . . . .
C4 C 0.6645(2) 0.0706(5) 0.47530(16) 0.0221(10) Uani 1 1 d . . . . .
O2 O 0.69699(19) 0.3816(4) 0.61580(19) 0.0559(14) Uani 1 1 d . . . . .
C13 C 0.8020(2) 0.6456(5) 0.43778(16) 0.0234(10) Uani 1 1 d . . . . .
C52 C 0.6618(2) -0.2111(5) 0.59610(15) 0.0193(9) Uani 1 1 d . . . . .
N2 N 0.6087(2) 0.1791(4) 0.33845(14) 0.0311(10) Uani 1 1 d . . . . .
C78 C 0.3805(2) 0.0758(5) 0.53278(15) 0.0198(9) Uani 1 1 d . . . . .
H78 H 0.356135 0.149282 0.532797 0.024 Uiso 1 1 calc R U . . .
C33 C 0.5648(2) 0.5660(5) 0.21872(14) 0.0230(10) Uani 1 1 d . . . . .
C5 C 0.6732(2) 0.1230(5) 0.51284(15) 0.0223(10) Uani 1 1 d . . . . .
H5 H 0.651774 0.088764 0.535546 0.027 Uiso 1 1 calc R U . . .
C14 C 0.7759(2) 0.5397(5) 0.42148(15) 0.0193(9) Uani 1 1 d . . . . .
H14 H 0.733561 0.542395 0.409886 0.023 Uiso 1 1 calc R U . . .
C34 C 0.6046(2) 0.5754(5) 0.25274(15) 0.0237(10) Uani 1 1 d . . . . .
H34 H 0.606651 0.650551 0.266853 0.028 Uiso 1 1 calc R U . . .
C53 C 0.6395(2) -0.3269(5) 0.60671(17) 0.0273(11) Uani 1 1 d . . . . .
H53 H 0.660354 -0.396833 0.595834 0.033 Uiso 1 1 calc R U . . .
O6 O 0.5644(2) 0.1079(5) 0.33022(18) 0.0603(15) Uani 1 1 d . . . . .
C6 C 0.7128(2) 0.2250(5) 0.51814(15) 0.0216(10) Uani 1 1 d . . . . .
H6 H 0.718965 0.258970 0.544199 0.026 Uiso 1 1 calc R U . . .
C79 C 0.3536(2) -0.0302(5) 0.51749(17) 0.0252(11) Uani 1 1 d . . . . .
H79 H 0.310338 -0.029329 0.507221 0.030 Uiso 1 1 calc R U . . .
C77 C 0.4442(2) 0.0735(4) 0.54826(14) 0.0172(9) Uani 1 1 d . . . . .
C84 C 0.4171(2) 0.3023(5) 0.58599(16) 0.0213(10) Uani 1 1 d . . . . .
C91 C 0.5194(2) 0.2790(4) 0.52410(15) 0.0181(9) Uani 1 1 d . . . . .
C97 C 0.5128(2) 0.2301(5) 0.48607(16) 0.0229(10) Uani 1 1 d . . . . .
H97 H 0.486069 0.160377 0.482139 0.027 Uiso 1 1 calc R U . . .
C3 C 0.6952(2) 0.1234(5) 0.44227(15) 0.0191(9) Uani 1 1 d . . . . .
H3 H 0.688694 0.089218 0.416270 0.023 Uiso 1 1 calc R U . . .
C82 C 0.4790(2) -0.0360(5) 0.54787(14) 0.0164(9) Uani 1 1 d . . . . .
H82 H 0.522012 -0.037522 0.558486 0.020 Uiso 1 1 calc R U . . .
C51 C 0.6323(2) -0.1108(5) 0.61287(15) 0.0213(10) Uani 1 1 d . . . . .
H51 H 0.647261 -0.031601 0.606027 0.026 Uiso 1 1 calc R U . . .
C88 C 0.3521(3) 0.4836(6) 0.5878(3) 0.0442(18) Uani 1 1 d . . . . .
H88 H 0.342239 0.562233 0.577554 0.053 Uiso 1 1 calc R U . . .
C89 C 0.4016(3) 0.4140(5) 0.5701(2) 0.0326(12) Uani 1 1 d . . . . .
H89 H 0.424339 0.443947 0.547261 0.039 Uiso 1 1 calc R U . . .
C54 C 0.5883(3) -0.3409(5) 0.63242(18) 0.0281(12) Uani 1 1 d . . . . .
H54 H 0.573131 -0.420378 0.638704 0.034 Uiso 1 1 calc R U . . .
C29 C 0.6410(2) 0.4776(5) 0.26636(15) 0.0217(10) Uani 1 1 d . . . . .
C8 C 0.6194(3) -0.0364(5) 0.47049(18) 0.0286(11) Uani 1 1 d . . . . .
H8A H 0.611187 -0.073211 0.496919 0.043 Uiso 1 1 calc R U . . .
H8B H 0.639611 -0.096751 0.452663 0.043 Uiso 1 1 calc R U . . .
H8C H 0.578081 -0.009023 0.458746 0.043 Uiso 1 1 calc R U . . .
C7 C 0.7432(2) 0.2761(4) 0.48471(14) 0.0183(9) Uani 1 1 d . . . . .
H7 H 0.769686 0.346326 0.487971 0.022 Uiso 1 1 calc R U . . .
C19 C 0.6895(3) 0.7427(5) 0.32319(18) 0.0292(12) Uani 1 1 d . . . . .
H19 H 0.723535 0.751899 0.303998 0.035 Uiso 1 1 calc R U . . .
C21 C 0.6197(2) 0.6137(5) 0.36268(15) 0.0236(10) Uani 1 1 d . . . . .
H21 H 0.605555 0.534311 0.369948 0.028 Uiso 1 1 calc R U . . .
C32 C 0.5631(3) 0.4559(5) 0.19858(17) 0.0292(12) Uani 1 1 d . . . . .
H32 H 0.537488 0.448555 0.174831 0.035 Uiso 1 1 calc R U . . .
C31 C 0.5976(3) 0.3571(5) 0.21218(18) 0.0339(13) Uani 1 1 d . . . . .
H31 H 0.594952 0.281941 0.198120 0.041 Uiso 1 1 calc R U . . .
C22 C 0.7758(3) 0.5260(5) 0.28633(18) 0.0272(11) Uani 1 1 d . . . . .
C98 C 0.5906(3) 0.7152(5) 0.38112(16) 0.0259(11) Uani 1 1 d . . . . .
C85 C 0.3821(2) 0.2589(5) 0.61891(18) 0.0267(11) Uani 1 1 d . . . . .
H85 H 0.393366 0.181990 0.629966 0.032 Uiso 1 1 calc R U . . .
C70 C 0.4202(2) -0.0522(5) 0.65392(17) 0.0257(11) Uani 1 1 d . . . . .
H70 H 0.432403 -0.062081 0.626483 0.031 Uiso 1 1 calc R U . . .
C12 C 0.8648(2) 0.6403(5) 0.45382(17) 0.0274(11) Uani 1 1 d . . . . .
H12 H 0.883884 0.711779 0.464796 0.033 Uiso 1 1 calc R U . . .
C10 C 0.8726(2) 0.4277(5) 0.43808(15) 0.0215(10) Uani 1 1 d . . . . .
H10 H 0.896556 0.353719 0.438306 0.026 Uiso 1 1 calc R U . . .
C75 C 0.4678(2) -0.0225(5) 0.68169(16) 0.0216(10) Uani 1 1 d . . . . .
C50 C 0.5801(2) -0.1241(5) 0.64005(16) 0.0226(10) Uani 1 1 d . . . . .
C2 C 0.7352(2) 0.2254(4) 0.44636(15) 0.0176(9) Uani 1 1 d . . . . .
C96 C 0.5449(2) 0.2821(5) 0.45342(17) 0.0264(11) Uani 1 1 d . . . . .
H96 H 0.539622 0.248481 0.427228 0.032 Uiso 1 1 calc R U . . .
C16 C 0.5378(3) 0.6989(6) 0.4120(2) 0.0364(13) Uani 1 1 d . . . . .
H16A H 0.505839 0.639500 0.402177 0.055 Uiso 1 1 calc R U . . .
H16B H 0.516034 0.776997 0.416795 0.055 Uiso 1 1 calc R U . . .
H16C H 0.556918 0.669444 0.437289 0.055 Uiso 1 1 calc R U . . .
C86 C 0.3308(3) 0.3246(6) 0.63632(19) 0.0329(13) Uani 1 1 d . . . . .
C30 C 0.6362(3) 0.3664(5) 0.24629(17) 0.0311(12) Uani 1 1 d . . . . .
H30 H 0.659303 0.297357 0.255982 0.037 Uiso 1 1 calc R U . . .
C72 C 0.3379(3) -0.0522(5) 0.70490(19) 0.0340(13) Uani 1 1 d . . . . .
H72 H 0.293570 -0.059569 0.712783 0.041 Uiso 1 1 calc R U . . .
C20 C 0.6688(2) 0.6268(5) 0.33394(15) 0.0227(10) Uani 1 1 d . . . . .
C93 C 0.5922(2) 0.4342(5) 0.49706(16) 0.0237(10) Uani 1 1 d . . . . .
C94 C 0.6374(3) 0.5405(5) 0.5033(2) 0.0335(13) Uani 1 1 d . . . . .
H94A H 0.618524 0.595971 0.523336 0.050 Uiso 1 1 calc R U . . .
H94B H 0.643313 0.583780 0.477762 0.050 Uiso 1 1 calc R U . . .
H94C H 0.679684 0.511016 0.512998 0.050 Uiso 1 1 calc R U . . .
C83 C 0.4903(3) -0.2600(5) 0.5330(2) 0.0366(15) Uani 1 1 d . . . . .
H83A H 0.524265 -0.257681 0.512241 0.055 Uiso 1 1 calc R U . . .
H83B H 0.460617 -0.328027 0.527643 0.055 Uiso 1 1 calc R U . . .
H83C H 0.510555 -0.270917 0.559538 0.055 Uiso 1 1 calc R U . . .
C17 C 0.6116(3) 0.8295(5) 0.36923(17) 0.0283(12) Uani 1 1 d . . . . .
H17 H 0.592204 0.899544 0.380961 0.034 Uiso 1 1 calc R U . . .
C18 C 0.6612(3) 0.8443(5) 0.3400(2) 0.0351(15) Uani 1 1 d . . . . .
H18 H 0.674907 0.923450 0.332115 0.042 Uiso 1 1 calc R U . . .
C92 C 0.5592(2) 0.3818(5) 0.52964(17) 0.0228(10) Uani 1 1 d . . . . .
H92 H 0.563773 0.416021 0.555787 0.027 Uiso 1 1 calc R U . . .
C36 C 0.8374(14) 0.190(2) 0.3907(7) 0.016(3) Uani 0.55(2) 1 d . U P A 1
C37 C 0.8757(13) 0.2220(18) 0.3568(7) 0.018(3) Uani 0.55(2) 1 d . U P A 1
H37 H 0.866052 0.294313 0.342281 0.022 Uiso 0.55(2) 1 calc R U P A 1
C35 C 0.5241(3) 0.6719(5) 0.20514(18) 0.0331(12) Uani 1 1 d . . . . .
H35A H 0.483929 0.675108 0.221134 0.050 Uiso 1 1 calc R U . . .
H35B H 0.513058 0.662066 0.176578 0.050 Uiso 1 1 calc R U . . .
H35C H 0.548676 0.747529 0.208855 0.050 Uiso 1 1 calc R U . . .
C9 C 0.8096(2) 0.4306(4) 0.42159(14) 0.0168(9) Uani 1 1 d . . . . .
C15 C 0.7633(3) 0.7635(5) 0.4374(2) 0.0351(14) Uani 1 1 d . . . . .
H15A H 0.718703 0.747055 0.428150 0.053 Uiso 1 1 calc R U . . .
H15B H 0.784110 0.821633 0.419031 0.053 Uiso 1 1 calc R U . . .
H15C H 0.761978 0.797783 0.464621 0.053 Uiso 1 1 calc R U . . .
C87 C 0.3176(3) 0.4380(6) 0.6202(2) 0.0413(15) Uani 1 1 d . . . . .
H87 H 0.283756 0.485839 0.631702 0.050 Uiso 1 1 calc R U . . .
C23 C 0.7872(3) 0.5250(7) 0.2457(2) 0.0429(16) Uani 1 1 d . . . . .
H23 H 0.752151 0.513160 0.227431 0.051 Uiso 1 1 calc R U . . .
C71 C 0.3548(2) -0.0684(5) 0.66455(19) 0.0322(13) Uani 1 1 d . . . . .
C74 C 0.4497(3) -0.0102(5) 0.7224(2) 0.0280(13) Uani 1 1 d . . . . .
H74 H 0.481488 0.008699 0.742223 0.034 Uiso 1 1 calc R U . . .
C80 C 0.3892(2) -0.1376(5) 0.51702(18) 0.0273(11) Uani 1 1 d . . . . .
H80 H 0.370207 -0.209097 0.506022 0.033 Uiso 1 1 calc R U . . .
C95 C 0.5844(2) 0.3821(5) 0.45891(16) 0.0273(11) Uani 1 1 d . . . . .
H95 H 0.606571 0.416252 0.436461 0.033 Uiso 1 1 calc R U . . .
C73 C 0.3842(3) -0.0260(6) 0.73335(19) 0.0347(13) Uani 1 1 d . . . . .
H73 H 0.371823 -0.018388 0.760833 0.042 Uiso 1 1 calc R U . . .
C27 C 0.8279(3) 0.5466(6) 0.31317(19) 0.0353(13) Uani 1 1 d . . . . .
H27 H 0.819941 0.547874 0.341380 0.042 Uiso 1 1 calc R U . . .
C81 C 0.4525(2) -0.1421(5) 0.53245(15) 0.0218(10) Uani 1 1 d . . . . .
C11 C 0.8997(2) 0.5321(6) 0.45398(18) 0.0279(11) Uani 1 1 d . . . . .
H11 H 0.942467 0.529936 0.465052 0.033 Uiso 1 1 calc R U . . .
C55 C 0.5578(3) -0.2401(5) 0.64968(19) 0.0302(13) Uani 1 1 d . . . . .
H55 H 0.522266 -0.250477 0.667754 0.036 Uiso 1 1 calc R U . . .
C46 C 0.8505(14) 0.081(2) 0.4105(7) 0.022(3) Uani 0.55(2) 1 d . . P A 1
H46 H 0.823617 0.054885 0.432214 0.027 Uiso 0.55(2) 1 calc R U P A 1
C24 C 0.8502(4) 0.5413(8) 0.2313(2) 0.056(2) Uani 1 1 d . . . . .
H24 H 0.858184 0.537783 0.203097 0.068 Uiso 1 1 calc R U . . .
C76 C 0.7172(3) -0.1956(5) 0.56619(19) 0.0320(12) Uani 1 1 d . . . . .
H76A H 0.750376 -0.257992 0.571073 0.048 Uiso 1 1 calc R U . . .
H76B H 0.736594 -0.114709 0.569481 0.048 Uiso 1 1 calc R U . . .
H76C H 0.700253 -0.204024 0.538691 0.048 Uiso 1 1 calc R U . . .
C25 C 0.9014(3) 0.5625(7) 0.2575(2) 0.0493(18) Uani 1 1 d . . . . .
H25 H 0.944068 0.575389 0.247131 0.059 Uiso 1 1 calc R U . . .
C90 C 0.2922(3) 0.2746(8) 0.6700(2) 0.056(2) Uani 1 1 d . . . . .
H90A H 0.285588 0.187128 0.665840 0.083 Uiso 1 1 calc R U . . .
H90B H 0.249772 0.315578 0.671068 0.083 Uiso 1 1 calc R U . . .
H90C H 0.315524 0.287807 0.695391 0.083 Uiso 1 1 calc R U . . .
C48 C 0.9396(8) 0.0430(17) 0.3666(6) 0.029(3) Uani 0.55(2) 1 d . . P A 1
H48 H 0.974879 -0.008351 0.359055 0.035 Uiso 0.55(2) 1 calc R U P A 1
C26 C 0.8910(3) 0.5650(7) 0.2987(2) 0.0432(16) Uani 1 1 d . . . . .
C38 C 0.9279(9) 0.1476(19) 0.3445(6) 0.026(3) Uani 0.55(2) 1 d . . P A 1
C02J C 0.3048(3) -0.1014(8) 0.6332(2) 0.054(2) Uani 1 1 d . . . . .
H02A H 0.297885 -0.189692 0.633328 0.080 Uiso 1 1 calc R U . . .
H02B H 0.320336 -0.076048 0.606529 0.080 Uiso 1 1 calc R U . . .
H02C H 0.263604 -0.060062 0.639244 0.080 Uiso 1 1 calc R U . . .
C28 C 0.9472(3) 0.5853(10) 0.3271(3) 0.075(3) Uani 1 1 d . . . . .
H28A H 0.944311 0.667215 0.338653 0.112 Uiso 1 1 calc R U . . .
H28B H 0.988385 0.576916 0.312365 0.112 Uiso 1 1 calc R U . . .
H28C H 0.945568 0.524864 0.348838 0.112 Uiso 1 1 calc R U . . .
C42 C 0.9683(16) 0.186(3) 0.3109(9) 0.045(4) Uani 0.55(2) 1 d . . P A 1
H42A H 0.943317 0.180412 0.285793 0.067 Uiso 0.55(2) 1 calc R U P A 1
H42B H 1.006925 0.134057 0.309168 0.067 Uiso 0.55(2) 1 calc R U P A 1
H42C H 0.982002 0.270930 0.315070 0.067 Uiso 0.55(2) 1 calc R U P A 1
C40 C 0.9023(9) 0.0120(18) 0.3984(6) 0.029(3) Uani 0.55(2) 1 d . . P A 1
H40 H 0.912459 -0.060110 0.412903 0.035 Uiso 0.55(2) 1 calc R U P A 1
C45 C 0.8382(18) 0.207(3) 0.3824(9) 0.016(3) Uani 0.45(2) 1 d . . P A 2
C41 C 0.8553(19) 0.099(3) 0.4011(10) 0.030(5) Uani 0.45(2) 1 d . . P A 2
H41 H 0.831856 0.072125 0.424185 0.036 Uiso 0.45(2) 1 calc R U P A 2
C47 C 0.9091(12) 0.025(2) 0.3856(8) 0.031(4) Uani 0.45(2) 1 d . U P A 2
H47 H 0.919903 -0.051711 0.396919 0.038 Uiso 0.45(2) 1 calc R U P A 2
C49 C 0.9428(11) 0.073(2) 0.3541(7) 0.029(3) Uani 0.45(2) 1 d . . P A 2
H49 H 0.978589 0.027956 0.343435 0.035 Uiso 0.45(2) 1 calc R U P A 2
C1 C 0.9271(11) 0.184(2) 0.3369(7) 0.020(3) Uani 0.45(2) 1 d . U P A 2
C44 C 0.8760(16) 0.252(2) 0.3515(10) 0.020(4) Uani 0.45(2) 1 d . . P A 2
H44 H 0.866825 0.329522 0.340353 0.024 Uiso 0.45(2) 1 calc R U P A 2
C43 C 0.969(2) 0.217(4) 0.3028(11) 0.045(4) Uani 0.45(2) 1 d . . P A 2
H43A H 1.015106 0.206629 0.310605 0.067 Uiso 0.45(2) 1 calc R U P A 2
H43B H 0.961422 0.301579 0.295191 0.067 Uiso 0.45(2) 1 calc R U P A 2
H43C H 0.959647 0.163587 0.279789 0.067 Uiso 0.45(2) 1 calc R U P A 2
C56 C 0.603(3) -0.053(5) 0.7387(15) 0.019(5) Uani 0.17(2) 1 d D U P B 3
H56 H 0.578578 -0.125173 0.734042 0.023 Uiso 0.17(2) 1 calc R U P B 3
C57 C 0.600(4) 0.046(6) 0.7112(19) 0.017(2) Uani 0.17(2) 1 d D U P B 3
C58 C 0.633(3) 0.155(5) 0.7155(16) 0.018(2) Uani 0.17(2) 1 d . U P B 3
H58 H 0.626610 0.222206 0.698001 0.022 Uiso 0.17(2) 1 calc R U P B 3
C59 C 0.680(3) 0.156(5) 0.7506(16) 0.023(2) Uani 0.17(2) 1 d D . P B 3
H59 H 0.707399 0.223783 0.755241 0.028 Uiso 0.17(2) 1 calc R U P B 3
C60 C 0.681(3) 0.054(5) 0.7763(15) 0.021(2) Uani 0.17(2) 1 d D . P B 3
H60 H 0.713487 0.055690 0.796905 0.026 Uiso 0.17(2) 1 calc R U P B 3
C61 C 0.645(2) -0.039(4) 0.7751(13) 0.016(5) Uani 0.17(2) 1 d D . P B 3
C62 C 0.642(3) -0.149(4) 0.8034(13) 0.032(3) Uani 0.17(2) 1 d D U P B 3
H62A H 0.607981 -0.205219 0.793944 0.047 Uiso 0.17(2) 1 calc R U P B 3
H62B H 0.684105 -0.190548 0.803452 0.047 Uiso 0.17(2) 1 calc R U P B 3
H62C H 0.631350 -0.121739 0.830749 0.047 Uiso 0.17(2) 1 calc R U P B 3
C67 C 0.6334(11) 0.1557(15) 0.7120(6) 0.021(2) Uani 0.45(2) 1 d G U P B 4
H67 H 0.626284 0.217605 0.692503 0.025 Uiso 0.45(2) 1 calc R U P B 4
C66 C 0.6750(8) 0.1770(12) 0.7444(5) 0.023(2) Uani 0.45(2) 1 d DG . P B 4
H66 H 0.696269 0.253449 0.746955 0.028 Uiso 0.45(2) 1 calc R U P B 4
C65 C 0.6855(7) 0.0865(14) 0.7729(4) 0.021(2) Uani 0.45(2) 1 d DG . P B 4
H65 H 0.713911 0.101026 0.795006 0.026 Uiso 0.45(2) 1 calc R U P B 4
C64 C 0.6544(8) -0.0254(13) 0.7691(4) 0.023(3) Uani 0.45(2) 1 d DG U P B 4
C69 C 0.6128(9) -0.0467(14) 0.7368(5) 0.021(2) Uani 0.45(2) 1 d DG . P B 4
H69 H 0.591585 -0.123088 0.734153 0.025 Uiso 0.45(2) 1 calc R U P B 4
C68 C 0.6024(12) 0.0439(18) 0.7082(6) 0.017(2) Uani 0.45(2) 1 d DG U P B 4
C63 C 0.6604(9) -0.1257(16) 0.8009(5) 0.032(3) Uani 0.45(2) 1 d D U P B 4
H63A H 0.690953 -0.099738 0.821944 0.047 Uiso 0.45(2) 1 calc R U P B 4
H63B H 0.617560 -0.141175 0.812909 0.047 Uiso 0.45(2) 1 calc R U P B 4
H63C H 0.676626 -0.200278 0.788175 0.047 Uiso 0.45(2) 1 calc R U P B 4
C62A C 0.7059(7) 0.2315(14) 0.7601(5) 0.031(3) Uani 0.380(11) 1 d . . P B 5
H62D H 0.695389 0.294597 0.740195 0.047 Uiso 0.380(11) 1 calc R U P B 5
H62E H 0.692000 0.258458 0.786889 0.047 Uiso 0.380(11) 1 calc R U P B 5
H62F H 0.753051 0.217041 0.760136 0.047 Uiso 0.380(11) 1 calc R U P B 5
C58A C 0.6071(9) -0.1006(17) 0.7313(5) 0.032(4) Uani 0.380(11) 1 d . . P B 5
H58A H 0.586946 -0.175729 0.724520 0.039 Uiso 0.380(11) 1 calc R U P B 5
C57A C 0.5986(9) 0.0022(15) 0.7075(6) 0.019(3) Uani 0.380(11) 1 d . U P B 5
C56A C 0.6312(8) 0.1077(16) 0.7162(5) 0.018(2) Uani 0.380(11) 1 d . . P B 5
H56A H 0.625794 0.175741 0.698862 0.022 Uiso 0.380(11) 1 calc R U P B 5
C61A C 0.6719(8) 0.1190(17) 0.7496(5) 0.024(3) Uani 0.380(11) 1 d . . P B 5
C60A C 0.6786(9) 0.0143(19) 0.7732(5) 0.026(3) Uani 0.380(11) 1 d . . P B 5
H60A H 0.707250 0.016201 0.795736 0.031 Uiso 0.380(11) 1 calc R U P B 5
C59A C 0.6457(9) -0.090(2) 0.7651(5) 0.037(4) Uani 0.380(11) 1 d . . P B 5
H59A H 0.649305 -0.156886 0.783046 0.044 Uiso 0.380(11) 1 calc R U P B 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 P2 2.2199(13) . ?
Cu1 P1 2.2214(16) . ?
Cu1 O3 2.177(3) . ?
Cu1 O1 2.234(4) . ?
Cu2 P3 2.2154(13) . ?
Cu2 P4 2.2255(16) . ?
Cu2 O5 2.174(4) . ?
Cu2 O4 2.221(4) . ?
P2 C77 1.813(5) . ?
P2 C84 1.825(5) . ?
P2 C91 1.830(5) . ?
P1 C75 1.813(5) . ?
P1 C50 1.824(5) . ?
P1 C57 1.93(4) . ?
P1 C68 1.870(10) . ?
P1 C57A 1.781(18) . ?
P3 C2 1.819(5) . ?
P3 C36 1.84(2) . ?
P3 C9 1.814(5) . ?
P3 C45 1.82(3) . ?
P4 C29 1.826(5) . ?
P4 C22 1.840(6) . ?
P4 C20 1.817(5) . ?
O5 N2 1.266(6) . ?
O3 N1 1.265(5) . ?
O1 N1 1.262(5) . ?
O4 N2 1.268(6) . ?
N1 O2 1.230(5) . ?
C4 C5 1.384(7) . ?
C4 C3 1.390(7) . ?
C4 C8 1.504(7) . ?
C13 C14 1.390(7) . ?
C13 C12 1.393(7) . ?
C13 C15 1.520(7) . ?
C52 C53 1.397(7) . ?
C52 C51 1.375(7) . ?
C52 C76 1.518(7) . ?
N2 O6 1.229(6) . ?
C78 H78 0.9500 . ?
C78 C79 1.385(7) . ?
C78 C77 1.403(6) . ?
C33 C34 1.395(7) . ?
C33 C32 1.382(8) . ?
C33 C35 1.501(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.394(7) . ?
C14 H14 0.9500 . ?
C14 C9 1.383(7) . ?
C34 H34 0.9500 . ?
C34 C29 1.384(7) . ?
C53 H53 0.9500 . ?
C53 C54 1.361(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.390(7) . ?
C79 H79 0.9500 . ?
C79 C80 1.387(8) . ?
C77 C82 1.398(7) . ?
C84 C89 1.373(7) . ?
C84 C85 1.390(8) . ?
C91 C97 1.378(7) . ?
C91 C92 1.405(7) . ?
C97 H97 0.9500 . ?
C97 C96 1.391(7) . ?
C3 H3 0.9500 . ?
C3 C2 1.396(7) . ?
C82 H82 0.9500 . ?
C82 C81 1.384(7) . ?
C51 H51 0.9500 . ?
C51 C50 1.407(6) . ?
C88 H88 0.9500 . ?
C88 C89 1.400(8) . ?
C88 C87 1.380(11) . ?
C89 H89 0.9500 . ?
C54 H54 0.9500 . ?
C54 C55 1.395(8) . ?
C29 C30 1.395(7) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C7 H7 0.9500 . ?
C7 C2 1.398(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.388(8) . ?
C19 C18 1.376(8) . ?
C21 H21 0.9500 . ?
C21 C98 1.404(8) . ?
C21 C20 1.394(7) . ?
C32 H32 0.9500 . ?
C32 C31 1.372(8) . ?
C31 H31 0.9500 . ?
C31 C30 1.385(7) . ?
C22 C23 1.367(9) . ?
C22 C27 1.408(8) . ?
C98 C16 1.503(8) . ?
C98 C17 1.385(8) . ?
C85 H85 0.9500 . ?
C85 C86 1.399(7) . ?
C70 H70 0.9500 . ?
C70 C75 1.381(8) . ?
C70 C71 1.397(7) . ?
C12 H12 0.9500 . ?
C12 C11 1.389(8) . ?
C10 H10 0.9500 . ?
C10 C9 1.403(6) . ?
C10 C11 1.380(8) . ?
C75 C74 1.406(8) . ?
C50 C55 1.391(8) . ?
C96 H96 0.9500 . ?
C96 C95 1.377(8) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C86 C87 1.383(9) . ?
C86 C90 1.475(10) . ?
C30 H30 0.9500 . ?
C72 H72 0.9500 . ?
C72 C71 1.393(9) . ?
C72 C73 1.369(9) . ?
C93 C94 1.506(8) . ?
C93 C92 1.398(7) . ?
C93 C95 1.398(8) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C83 C81 1.510(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.415(9) . ?
C18 H18 0.9500 . ?
C92 H92 0.9500 . ?
C36 C37 1.41(2) . ?
C36 C46 1.393(19) . ?
C37 H37 0.9500 . ?
C37 C38 1.41(2) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C87 H87 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.388(10) . ?
C71 C02J 1.506(9) . ?
C74 H74 0.9500 . ?
C74 C73 1.401(7) . ?
C80 H80 0.9500 . ?
C80 C81 1.396(7) . ?
C95 H95 0.9500 . ?
C73 H73 0.9500 . ?
C27 H27 0.9500 . ?
C27 C26 1.394(8) . ?
C11 H11 0.9500 . ?
C55 H55 0.9500 . ?
C46 H46 0.9500 . ?
C46 C40 1.37(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.383(11) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C25 H25 0.9500 . ?
C25 C26 1.385(10) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C48 H48 0.9500 . ?
C48 C38 1.384(17) . ?
C48 C40 1.348(16) . ?
C26 C28 1.505(10) . ?
C38 C42 1.45(2) . ?
C02J H02A 0.9800 . ?
C02J H02B 0.9800 . ?
C02J H02C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C40 H40 0.9500 . ?
C45 C41 1.38(3) . ?
C45 C44 1.38(3) . ?
C41 H41 0.9500 . ?
C41 C47 1.46(3) . ?
C47 H47 0.9500 . ?
C47 C49 1.36(2) . ?
C49 H49 0.9500 . ?
C49 C1 1.39(2) . ?
C1 C44 1.37(3) . ?
C1 C43 1.47(3) . ?
C44 H44 0.9500 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C56 H56 0.9500 . ?
C56 C57 1.42(5) . ?
C56 C61 1.50(4) . ?
C57 C58 1.37(4) . ?
C58 H58 0.9500 . ?
C58 C59 1.51(5) . ?
C59 H59 0.9500 . ?
C59 C60 1.40(3) . ?
C60 H60 0.9500 . ?
C60 C61 1.27(5) . ?
C61 C62 1.53(3) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C67 H67 0.9500 . ?
C67 C66 1.3900 . ?
C67 C68 1.3900 . ?
C66 H66 0.9500 . ?
C66 C65 1.3900 . ?
C65 H65 0.9500 . ?
C65 C64 1.3900 . ?
C64 C69 1.3900 . ?
C64 C63 1.530(14) . ?
C69 H69 0.9500 . ?
C69 C68 1.3900 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C62A H62D 0.9800 . ?
C62A H62E 0.9800 . ?
C62A H62F 0.9800 . ?
C62A C61A 1.46(2) . ?
C58A H58A 0.9500 . ?
C58A C57A 1.39(2) . ?
C58A C59A 1.38(2) . ?
C57A C56A 1.37(2) . ?
C56A H56A 0.9500 . ?
C56A C61A 1.39(2) . ?
C61A C60A 1.40(2) . ?
C60A H60A 0.9500 . ?
C60A C59A 1.36(2) . ?
C59A H59A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Cu1 P1 129.29(5) . . ?
P2 Cu1 O1 104.60(12) . . ?
P1 Cu1 O1 121.29(12) . . ?
O3 Cu1 P2 113.50(10) . . ?
O3 Cu1 P1 108.44(10) . . ?
O3 Cu1 O1 58.59(13) . . ?
P3 Cu2 P4 129.82(5) . . ?
P3 Cu2 O4 117.22(11) . . ?
O5 Cu2 P3 110.41(11) . . ?
O5 Cu2 P4 114.51(11) . . ?
O5 Cu2 O4 58.94(15) . . ?
O4 Cu2 P4 104.58(12) . . ?
C77 P2 Cu1 113.77(16) . . ?
C77 P2 C84 103.8(2) . . ?
C77 P2 C91 103.0(2) . . ?
C84 P2 Cu1 110.74(17) . . ?
C84 P2 C91 107.4(2) . . ?
C91 P2 Cu1 117.01(15) . . ?
C75 P1 Cu1 114.32(18) . . ?
C75 P1 C50 106.2(3) . . ?
C75 P1 C57 106(2) . . ?
C75 P1 C68 108.3(9) . . ?
C50 P1 Cu1 109.28(17) . . ?
C50 P1 C57 108(2) . . ?
C50 P1 C68 106.2(8) . . ?
C57 P1 Cu1 112.9(18) . . ?
C68 P1 Cu1 112.1(6) . . ?
C57A P1 Cu1 125.4(6) . . ?
C57A P1 C75 103.8(7) . . ?
C57A P1 C50 95.0(6) . . ?
C2 P3 Cu2 116.18(15) . . ?
C2 P3 C36 100.9(6) . . ?
C2 P3 C45 111.1(8) . . ?
C36 P3 Cu2 115.8(8) . . ?
C9 P3 Cu2 114.42(16) . . ?
C9 P3 C2 103.0(2) . . ?
C9 P3 C36 104.7(10) . . ?
C9 P3 C45 103.1(13) . . ?
C45 P3 Cu2 108.3(11) . . ?
C29 P4 Cu2 117.80(18) . . ?
C29 P4 C22 104.2(3) . . ?
C22 P4 Cu2 112.85(19) . . ?
C20 P4 Cu2 112.51(18) . . ?
C20 P4 C29 102.2(2) . . ?
C20 P4 C22 106.0(3) . . ?
N2 O5 Cu2 93.0(3) . . ?
N1 O3 Cu1 93.2(3) . . ?
N1 O1 Cu1 90.6(3) . . ?
N2 O4 Cu2 90.8(3) . . ?
O1 N1 O3 117.4(4) . . ?
O2 N1 O3 120.1(4) . . ?
O2 N1 O1 122.5(5) . . ?
C5 C4 C3 118.5(5) . . ?
C5 C4 C8 120.0(5) . . ?
C3 C4 C8 121.4(5) . . ?
C14 C13 C12 118.0(5) . . ?
C14 C13 C15 120.5(4) . . ?
C12 C13 C15 121.4(5) . . ?
C53 C52 C76 120.8(5) . . ?
C51 C52 C53 119.0(5) . . ?
C51 C52 C76 120.2(5) . . ?
O5 N2 O4 117.2(4) . . ?
O6 N2 O5 121.1(5) . . ?
O6 N2 O4 121.8(5) . . ?
C79 C78 H78 120.3 . . ?
C79 C78 C77 119.3(5) . . ?
C77 C78 H78 120.3 . . ?
C34 C33 C35 120.7(5) . . ?
C32 C33 C34 118.1(5) . . ?
C32 C33 C35 121.2(5) . . ?
C4 C5 H5 119.2 . . ?
C4 C5 C6 121.6(5) . . ?
C6 C5 H5 119.2 . . ?
C13 C14 H14 118.9 . . ?
C9 C14 C13 122.1(4) . . ?
C9 C14 H14 118.9 . . ?
C33 C34 H34 119.3 . . ?
C29 C34 C33 121.4(5) . . ?
C29 C34 H34 119.3 . . ?
C52 C53 H53 119.6 . . ?
C54 C53 C52 120.8(5) . . ?
C54 C53 H53 119.6 . . ?
C5 C6 H6 120.5 . . ?
C7 C6 C5 119.0(5) . . ?
C7 C6 H6 120.5 . . ?
C78 C79 H79 119.7 . . ?
C80 C79 C78 120.6(5) . . ?
C80 C79 H79 119.7 . . ?
C78 C77 P2 123.1(4) . . ?
C82 C77 P2 117.8(3) . . ?
C82 C77 C78 119.1(4) . . ?
C89 C84 P2 124.8(4) . . ?
C89 C84 C85 119.2(5) . . ?
C85 C84 P2 116.0(4) . . ?
C97 C91 P2 122.2(4) . . ?
C97 C91 C92 119.4(5) . . ?
C92 C91 P2 118.1(4) . . ?
C91 C97 H97 119.8 . . ?
C91 C97 C96 120.4(5) . . ?
C96 C97 H97 119.8 . . ?
C4 C3 H3 119.2 . . ?
C4 C3 C2 121.7(5) . . ?
C2 C3 H3 119.2 . . ?
C77 C82 H82 119.1 . . ?
C81 C82 C77 121.9(4) . . ?
C81 C82 H82 119.1 . . ?
C52 C51 H51 119.7 . . ?
C52 C51 C50 120.7(5) . . ?
C50 C51 H51 119.7 . . ?
C89 C88 H88 120.0 . . ?
C87 C88 H88 120.0 . . ?
C87 C88 C89 119.9(6) . . ?
C84 C89 C88 119.8(6) . . ?
C84 C89 H89 120.1 . . ?
C88 C89 H89 120.1 . . ?
C53 C54 H54 119.6 . . ?
C53 C54 C55 120.9(5) . . ?
C55 C54 H54 119.6 . . ?
C34 C29 P4 122.6(4) . . ?
C34 C29 C30 119.1(5) . . ?
C30 C29 P4 118.2(4) . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C7 H7 119.6 . . ?
C6 C7 C2 120.8(5) . . ?
C2 C7 H7 119.6 . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C18 C19 C20 120.8(5) . . ?
C98 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
C20 C21 C98 121.5(5) . . ?
C33 C32 H32 119.3 . . ?
C31 C32 C33 121.3(5) . . ?
C31 C32 H32 119.3 . . ?
C32 C31 H31 119.8 . . ?
C32 C31 C30 120.3(5) . . ?
C30 C31 H31 119.8 . . ?
C23 C22 P4 123.7(5) . . ?
C23 C22 C27 119.7(6) . . ?
C27 C22 P4 116.4(4) . . ?
C21 C98 C16 120.6(5) . . ?
C17 C98 C21 117.7(5) . . ?
C17 C98 C16 121.8(5) . . ?
C84 C85 H85 118.8 . . ?
C84 C85 C86 122.3(5) . . ?
C86 C85 H85 118.8 . . ?
C75 C70 H70 118.7 . . ?
C75 C70 C71 122.6(5) . . ?
C71 C70 H70 118.7 . . ?
C13 C12 H12 119.5 . . ?
C11 C12 C13 120.9(5) . . ?
C11 C12 H12 119.5 . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C11 C10 C9 120.1(5) . . ?
C70 C75 P1 118.7(4) . . ?
C70 C75 C74 118.4(5) . . ?
C74 C75 P1 122.6(4) . . ?
C51 C50 P1 117.0(4) . . ?
C55 C50 P1 123.3(4) . . ?
C55 C50 C51 119.5(5) . . ?
C3 C2 P3 119.6(4) . . ?
C3 C2 C7 118.5(5) . . ?
C7 C2 P3 121.8(4) . . ?
C97 C96 H96 119.9 . . ?
C95 C96 C97 120.2(5) . . ?
C95 C96 H96 119.9 . . ?
C98 C16 H16A 109.5 . . ?
C98 C16 H16B 109.5 . . ?
C98 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C85 C86 C90 121.6(6) . . ?
C87 C86 C85 116.9(6) . . ?
C87 C86 C90 121.5(6) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 C29 119.6(5) . . ?
C31 C30 H30 120.2 . . ?
C71 C72 H72 119.4 . . ?
C73 C72 H72 119.4 . . ?
C73 C72 C71 121.1(5) . . ?
C19 C20 P4 123.7(4) . . ?
C19 C20 C21 119.4(5) . . ?
C21 C20 P4 116.6(4) . . ?
C92 C93 C94 120.7(5) . . ?
C95 C93 C94 120.9(5) . . ?
C95 C93 C92 118.4(5) . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
C98 C17 H17 119.2 . . ?
C98 C17 C18 121.5(5) . . ?
C18 C17 H17 119.2 . . ?
C19 C18 C17 119.1(6) . . ?
C19 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
C91 C92 H92 119.7 . . ?
C93 C92 C91 120.7(5) . . ?
C93 C92 H92 119.7 . . ?
C37 C36 P3 114.6(14) . . ?
C46 C36 P3 126.4(15) . . ?
C46 C36 C37 118.8(18) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 C36 120.6(15) . . ?
C38 C37 H37 119.7 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C14 C9 P3 119.0(3) . . ?
C14 C9 C10 118.7(4) . . ?
C10 C9 P3 122.3(4) . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C88 C87 C86 121.8(5) . . ?
C88 C87 H87 119.1 . . ?
C86 C87 H87 119.1 . . ?
C22 C23 H23 120.1 . . ?
C22 C23 C24 119.8(7) . . ?
C24 C23 H23 120.1 . . ?
C70 C71 C02J 120.6(6) . . ?
C72 C71 C70 117.7(5) . . ?
C72 C71 C02J 121.7(5) . . ?
C75 C74 H74 120.3 . . ?
C73 C74 C75 119.4(6) . . ?
C73 C74 H74 120.3 . . ?
C79 C80 H80 119.5 . . ?
C79 C80 C81 121.0(5) . . ?
C81 C80 H80 119.5 . . ?
C96 C95 C93 120.9(5) . . ?
C96 C95 H95 119.5 . . ?
C93 C95 H95 119.5 . . ?
C72 C73 C74 120.7(6) . . ?
C72 C73 H73 119.6 . . ?
C74 C73 H73 119.6 . . ?
C22 C27 H27 119.7 . . ?
C26 C27 C22 120.6(6) . . ?
C26 C27 H27 119.7 . . ?
C82 C81 C83 121.1(4) . . ?
C82 C81 C80 118.0(5) . . ?
C80 C81 C83 120.8(5) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 C12 120.1(5) . . ?
C10 C11 H11 119.9 . . ?
C54 C55 H55 120.5 . . ?
C50 C55 C54 119.1(5) . . ?
C50 C55 H55 120.5 . . ?
C36 C46 H46 120.4 . . ?
C40 C46 C36 119.2(16) . . ?
C40 C46 H46 120.4 . . ?
C23 C24 H24 119.6 . . ?
C25 C24 C23 120.7(7) . . ?
C25 C24 H24 119.6 . . ?
C52 C76 H76A 109.5 . . ?
C52 C76 H76B 109.5 . . ?
C52 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.4(6) . . ?
C26 C25 H25 119.8 . . ?
C86 C90 H90A 109.5 . . ?
C86 C90 H90B 109.5 . . ?
C86 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C38 C48 H48 119.1 . . ?
C40 C48 H48 119.1 . . ?
C40 C48 C38 121.7(13) . . ?
C27 C26 C28 121.1(7) . . ?
C25 C26 C27 118.7(6) . . ?
C25 C26 C28 120.2(6) . . ?
C37 C38 C42 119.1(17) . . ?
C48 C38 C37 117.4(13) . . ?
C48 C38 C42 123.4(17) . . ?
C71 C02J H02A 109.5 . . ?
C71 C02J H02B 109.5 . . ?
C71 C02J H02C 109.5 . . ?
H02A C02J H02B 109.5 . . ?
H02A C02J H02C 109.5 . . ?
H02B C02J H02C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C38 C42 H42A 109.5 . . ?
C38 C42 H42B 109.5 . . ?
C38 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C46 C40 H40 118.9 . . ?
C48 C40 C46 122.2(15) . . ?
C48 C40 H40 118.9 . . ?
C41 C45 P3 119.9(19) . . ?
C44 C45 P3 120(2) . . ?
C44 C45 C41 120(2) . . ?
C45 C41 H41 119.8 . . ?
C45 C41 C47 120(2) . . ?
C47 C41 H41 119.8 . . ?
C41 C47 H47 121.8 . . ?
C49 C47 C41 116.3(19) . . ?
C49 C47 H47 121.8 . . ?
C47 C49 H49 118.8 . . ?
C47 C49 C1 122.5(17) . . ?
C1 C49 H49 118.8 . . ?
C49 C1 C43 113(2) . . ?
C44 C1 C49 120.7(18) . . ?
C44 C1 C43 126(2) . . ?
C45 C44 C1 120(2) . . ?
C45 C44 H44 120.1 . . ?
C1 C44 H44 120.1 . . ?
C1 C43 H43A 109.5 . . ?
C1 C43 H43B 109.5 . . ?
C1 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C57 C56 H56 121.3 . . ?
C57 C56 C61 117(3) . . ?
C61 C56 H56 121.3 . . ?
C56 C57 P1 114(3) . . ?
C58 C57 P1 120(3) . . ?
C58 C57 C56 125(3) . . ?
C57 C58 H58 123.3 . . ?
C57 C58 C59 113(3) . . ?
C59 C58 H58 123.3 . . ?
C58 C59 H59 120.8 . . ?
C58 C59 C60 118(3) . . ?
C60 C59 H59 120.8 . . ?
C59 C60 H60 116.3 . . ?
C61 C60 C59 127(4) . . ?
C61 C60 H60 116.3 . . ?
C56 C61 C62 113(3) . . ?
C60 C61 C56 117(3) . . ?
C60 C61 C62 130(3) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C66 C67 H67 120.0 . . ?
C66 C67 C68 120.0 . . ?
C68 C67 H67 120.0 . . ?
C67 C66 H66 120.0 . . ?
C67 C66 C65 120.0 . . ?
C65 C66 H66 120.0 . . ?
C66 C65 H65 120.0 . . ?
C66 C65 C64 120.0 . . ?
C64 C65 H65 120.0 . . ?
C65 C64 C63 122.5(8) . . ?
C69 C64 C65 120.0 . . ?
C69 C64 C63 117.4(8) . . ?
C64 C69 H69 120.0 . . ?
C64 C69 C68 120.0 . . ?
C68 C69 H69 120.0 . . ?
C67 C68 P1 119.7(9) . . ?
C69 C68 P1 120.3(9) . . ?
C69 C68 C67 120.0 . . ?
C64 C63 H63A 109.5 . . ?
C64 C63 H63B 109.5 . . ?
C64 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
H62D C62A H62E 109.5 . . ?
H62D C62A H62F 109.5 . . ?
H62E C62A H62F 109.5 . . ?
C61A C62A H62D 109.5 . . ?
C61A C62A H62E 109.5 . . ?
C61A C62A H62F 109.5 . . ?
C57A C58A H58A 121.1 . . ?
C59A C58A H58A 121.1 . . ?
C59A C58A C57A 117.7(16) . . ?
C58A C57A P1 126.6(12) . . ?
C56A C57A P1 113.0(12) . . ?
C56A C57A C58A 120.4(15) . . ?
C57A C56A H56A 118.8 . . ?
C57A C56A C61A 122.5(15) . . ?
C61A C56A H56A 118.8 . . ?
C56A C61A C62A 123.4(16) . . ?
C60A C61A C62A 121.0(15) . . ?
C60A C61A C56A 115.5(14) . . ?
C61A C60A H60A 118.9 . . ?
C59A C60A C61A 122.2(15) . . ?
C59A C60A H60A 118.9 . . ?
C58A C59A C60A 121.4(16) . . ?
C58A C59A H59A 119.3 . . ?
C60A C59A H59A 119.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 P2 C77 C78 146.7(4) . . . . ?
Cu1 P2 C77 C82 -33.6(4) . . . . ?
Cu1 P2 C84 C89 122.5(5) . . . . ?
Cu1 P2 C84 C85 -54.0(4) . . . . ?
Cu1 P2 C91 C97 124.8(4) . . . . ?
Cu1 P2 C91 C92 -49.4(4) . . . . ?
Cu1 P1 C75 C70 56.5(5) . . . . ?
Cu1 P1 C75 C74 -117.0(4) . . . . ?
Cu1 P1 C50 C51 36.7(4) . . . . ?
Cu1 P1 C50 C55 -147.7(4) . . . . ?
Cu1 P1 C68 C67 5.6(13) . . . . ?
Cu1 P1 C68 C69 -172.2(9) . . . . ?
Cu1 P1 C57A C58A -166.5(14) . . . . ?
Cu1 P1 C57A C56A 12.1(16) . . . . ?
Cu1 O3 N1 O1 4.1(5) . . . . ?
Cu1 O3 N1 O2 -175.9(5) . . . . ?
Cu1 O1 N1 O3 -4.0(5) . . . . ?
Cu1 O1 N1 O2 176.0(6) . . . . ?
Cu2 P3 C2 C3 48.1(4) . . . . ?
Cu2 P3 C2 C7 -127.0(3) . . . . ?
Cu2 P3 C36 C37 55(2) . . . . ?
Cu2 P3 C36 C46 -121(2) . . . . ?
Cu2 P3 C9 C14 32.7(4) . . . . ?
Cu2 P3 C9 C10 -148.9(4) . . . . ?
Cu2 P3 C45 C41 -127(3) . . . . ?
Cu2 P3 C45 C44 59(3) . . . . ?
Cu2 P4 C29 C34 141.6(4) . . . . ?
Cu2 P4 C29 C30 -39.6(5) . . . . ?
Cu2 P4 C22 C23 120.3(6) . . . . ?
Cu2 P4 C22 C27 -54.4(5) . . . . ?
Cu2 P4 C20 C19 147.3(4) . . . . ?
Cu2 P4 C20 C21 -38.7(4) . . . . ?
Cu2 O5 N2 O4 -3.8(5) . . . . ?
Cu2 O5 N2 O6 176.4(5) . . . . ?
Cu2 O4 N2 O5 3.7(4) . . . . ?
Cu2 O4 N2 O6 -176.5(5) . . . . ?
P2 C77 C82 C81 -179.4(4) . . . . ?
P2 C84 C89 C88 -174.9(5) . . . . ?
P2 C84 C85 C86 177.5(4) . . . . ?
P2 C91 C97 C96 -174.3(4) . . . . ?
P2 C91 C92 C93 174.1(4) . . . . ?
P1 C75 C74 C73 172.3(4) . . . . ?
P1 C50 C55 C54 -174.8(4) . . . . ?
P1 C57 C58 C59 -170(5) . . . . ?
P1 C57A C56A C61A 178.9(14) . . . . ?
P3 C36 C37 C38 -179(2) . . . . ?
P3 C36 C46 C40 179(2) . . . . ?
P3 C45 C41 C47 179(3) . . . . ?
P3 C45 C44 C1 -180(3) . . . . ?
P4 C29 C30 C31 -176.0(5) . . . . ?
P4 C22 C23 C24 -172.9(6) . . . . ?
P4 C22 C27 C26 174.4(5) . . . . ?
C4 C5 C6 C7 1.2(7) . . . . ?
C4 C3 C2 P3 -176.4(4) . . . . ?
C4 C3 C2 C7 -1.2(7) . . . . ?
C13 C14 C9 P3 177.3(4) . . . . ?
C13 C14 C9 C10 -1.2(8) . . . . ?
C13 C12 C11 C10 0.1(9) . . . . ?
C52 C53 C54 C55 -1.7(9) . . . . ?
C52 C51 C50 P1 175.2(4) . . . . ?
C52 C51 C50 C55 -0.7(7) . . . . ?
C78 C79 C80 C81 1.0(9) . . . . ?
C78 C77 C82 C81 0.3(7) . . . . ?
C33 C34 C29 P4 176.8(4) . . . . ?
C33 C34 C29 C30 -2.0(8) . . . . ?
C33 C32 C31 C30 -1.2(10) . . . . ?
C5 C4 C3 C2 1.4(7) . . . . ?
C5 C6 C7 C2 -1.0(7) . . . . ?
C14 C13 C12 C11 -0.9(8) . . . . ?
C34 C33 C32 C31 2.1(8) . . . . ?
C34 C29 C30 C31 2.9(9) . . . . ?
C53 C52 C51 C50 -0.5(7) . . . . ?
C53 C54 C55 C50 0.5(9) . . . . ?
C6 C7 C2 P3 176.1(4) . . . . ?
C6 C7 C2 C3 1.0(7) . . . . ?
C79 C78 C77 P2 179.7(4) . . . . ?
C79 C78 C77 C82 0.0(7) . . . . ?
C79 C80 C81 C82 -0.7(8) . . . . ?
C79 C80 C81 C83 178.1(6) . . . . ?
C77 P2 C84 C89 -115.0(5) . . . . ?
C77 P2 C84 C85 68.5(4) . . . . ?
C77 P2 C91 C97 -0.8(4) . . . . ?
C77 P2 C91 C92 -174.9(4) . . . . ?
C77 C78 C79 C80 -0.6(8) . . . . ?
C77 C82 C81 C83 -178.8(5) . . . . ?
C77 C82 C81 C80 0.0(8) . . . . ?
C84 P2 C77 C78 26.2(5) . . . . ?
C84 P2 C77 C82 -154.0(4) . . . . ?
C84 P2 C91 C97 -110.0(4) . . . . ?
C84 P2 C91 C92 75.9(4) . . . . ?
C84 C85 C86 C87 -2.2(8) . . . . ?
C84 C85 C86 C90 177.0(6) . . . . ?
C91 P2 C77 C78 -85.7(4) . . . . ?
C91 P2 C77 C82 94.1(4) . . . . ?
C91 P2 C84 C89 -6.4(5) . . . . ?
C91 P2 C84 C85 177.1(4) . . . . ?
C91 C97 C96 C95 0.8(7) . . . . ?
C97 C91 C92 C93 -0.3(7) . . . . ?
C97 C96 C95 C93 -0.9(8) . . . . ?
C3 C4 C5 C6 -1.3(7) . . . . ?
C51 C52 C53 C54 1.7(8) . . . . ?
C51 C50 C55 C54 0.7(8) . . . . ?
C89 C84 C85 C86 0.8(8) . . . . ?
C89 C88 C87 C86 0.7(10) . . . . ?
C29 P4 C22 C23 -8.7(7) . . . . ?
C29 P4 C22 C27 176.7(5) . . . . ?
C29 P4 C20 C19 -85.4(5) . . . . ?
C29 P4 C20 C21 88.7(4) . . . . ?
C8 C4 C5 C6 -177.7(5) . . . . ?
C8 C4 C3 C2 177.7(5) . . . . ?
C21 C98 C17 C18 -1.0(7) . . . . ?
C32 C33 C34 C29 -0.5(8) . . . . ?
C32 C31 C30 C29 -1.3(10) . . . . ?
C22 P4 C29 C34 -92.5(5) . . . . ?
C22 P4 C29 C30 86.3(5) . . . . ?
C22 P4 C20 C19 23.5(5) . . . . ?
C22 P4 C20 C21 -162.5(4) . . . . ?
C22 C23 C24 C25 -2.1(13) . . . . ?
C22 C27 C26 C25 -0.1(10) . . . . ?
C22 C27 C26 C28 -179.1(7) . . . . ?
C98 C21 C20 P4 -174.4(4) . . . . ?
C98 C21 C20 C19 -0.1(7) . . . . ?
C98 C17 C18 C19 -0.3(8) . . . . ?
C85 C84 C89 C88 1.5(8) . . . . ?
C85 C86 C87 C88 1.5(9) . . . . ?
C70 C75 C74 C73 -1.2(8) . . . . ?
C12 C13 C14 C9 1.4(8) . . . . ?
C75 P1 C50 C51 160.4(4) . . . . ?
C75 P1 C50 C55 -23.9(5) . . . . ?
C75 P1 C68 C67 -121.5(9) . . . . ?
C75 P1 C68 C69 60.7(14) . . . . ?
C75 P1 C57A C58A 59.5(18) . . . . ?
C75 P1 C57A C56A -121.9(12) . . . . ?
C75 C70 C71 C72 0.7(8) . . . . ?
C75 C70 C71 C02J -179.7(6) . . . . ?
C75 C74 C73 C72 -0.5(9) . . . . ?
C50 P1 C75 C70 -64.0(5) . . . . ?
C50 P1 C75 C74 122.4(5) . . . . ?
C50 P1 C68 C67 124.8(9) . . . . ?
C50 P1 C68 C69 -53.0(14) . . . . ?
C50 P1 C57A C58A -48.6(18) . . . . ?
C50 P1 C57A C56A 130.1(12) . . . . ?
C2 P3 C36 C37 -179(2) . . . . ?
C2 P3 C36 C46 6(3) . . . . ?
C2 P3 C9 C14 -94.3(4) . . . . ?
C2 P3 C9 C10 84.1(4) . . . . ?
C2 P3 C45 C41 2(4) . . . . ?
C2 P3 C45 C44 -172(3) . . . . ?
C16 C98 C17 C18 -179.8(5) . . . . ?
C20 P4 C29 C34 17.7(5) . . . . ?
C20 P4 C29 C30 -163.5(5) . . . . ?
C20 P4 C22 C23 -116.1(6) . . . . ?
C20 P4 C22 C27 69.2(5) . . . . ?
C20 C19 C18 C17 1.4(8) . . . . ?
C20 C21 C98 C16 -180.0(5) . . . . ?
C20 C21 C98 C17 1.2(7) . . . . ?
C94 C93 C92 C91 -177.0(5) . . . . ?
C94 C93 C95 C96 177.6(5) . . . . ?
C18 C19 C20 P4 172.7(4) . . . . ?
C18 C19 C20 C21 -1.2(8) . . . . ?
C92 C91 C97 C96 -0.3(7) . . . . ?
C92 C93 C95 C96 0.4(7) . . . . ?
C36 P3 C2 C3 -78.0(11) . . . . ?
C36 P3 C2 C7 107.0(11) . . . . ?
C36 P3 C9 C14 160.6(7) . . . . ?
C36 P3 C9 C10 -21.1(7) . . . . ?
C36 C37 C38 C48 0(3) . . . . ?
C36 C37 C38 C42 -177(3) . . . . ?
C36 C46 C40 C48 -3(4) . . . . ?
C37 C36 C46 C40 4(4) . . . . ?
C35 C33 C34 C29 178.1(5) . . . . ?
C35 C33 C32 C31 -176.5(6) . . . . ?
C9 P3 C2 C3 174.0(4) . . . . ?
C9 P3 C2 C7 -1.1(4) . . . . ?
C9 P3 C36 C37 -72(2) . . . . ?
C9 P3 C36 C46 112(3) . . . . ?
C9 P3 C45 C41 112(3) . . . . ?
C9 P3 C45 C44 -63(3) . . . . ?
C9 C10 C11 C12 0.2(8) . . . . ?
C15 C13 C14 C9 -179.5(5) . . . . ?
C15 C13 C12 C11 -179.9(6) . . . . ?
C87 C88 C89 C84 -2.3(10) . . . . ?
C23 C22 C27 C26 -0.5(10) . . . . ?
C23 C24 C25 C26 1.5(13) . . . . ?
C71 C70 C75 P1 -172.7(4) . . . . ?
C71 C70 C75 C74 1.1(8) . . . . ?
C71 C72 C73 C74 2.4(9) . . . . ?
C95 C93 C92 C91 0.2(7) . . . . ?
C73 C72 C71 C70 -2.4(8) . . . . ?
C73 C72 C71 C02J 177.9(6) . . . . ?
C27 C22 C23 C24 1.6(11) . . . . ?
C11 C10 C9 P3 -178.1(4) . . . . ?
C11 C10 C9 C14 0.3(7) . . . . ?
C46 C36 C37 C38 -3(4) . . . . ?
C24 C25 C26 C27 -0.4(11) . . . . ?
C24 C25 C26 C28 178.6(8) . . . . ?
C76 C52 C53 C54 -177.6(5) . . . . ?
C76 C52 C51 C50 178.8(5) . . . . ?
C90 C86 C87 C88 -177.8(6) . . . . ?
C38 C48 C40 C46 1(3) . . . . ?
C40 C48 C38 C37 1(3) . . . . ?
C40 C48 C38 C42 178(3) . . . . ?
C45 P3 C2 C3 -76.3(15) . . . . ?
C45 P3 C2 C7 108.7(15) . . . . ?
C45 P3 C9 C14 150.1(9) . . . . ?
C45 P3 C9 C10 -31.6(9) . . . . ?
C45 C41 C47 C49 4(5) . . . . ?
C41 C45 C44 C1 6(6) . . . . ?
C41 C47 C49 C1 -1(4) . . . . ?
C47 C49 C1 C44 0(4) . . . . ?
C47 C49 C1 C43 -179(3) . . . . ?
C49 C1 C44 C45 -3(5) . . . . ?
C44 C45 C41 C47 -7(6) . . . . ?
C43 C1 C44 C45 177(4) . . . . ?
C56 C57 C58 C59 7(5) . . . . ?
C57 P1 C75 C70 -179(2) . . . . ?
C57 P1 C75 C74 8(2) . . . . ?
C57 P1 C50 C51 -87(2) . . . . ?
C57 P1 C50 C55 89(2) . . . . ?
C57 C56 C61 C60 -8(5) . . . . ?
C57 C56 C61 C62 178(4) . . . . ?
C57 C58 C59 C60 -5(5) . . . . ?
C58 C59 C60 C61 -4(6) . . . . ?
C59 C60 C61 C56 11(6) . . . . ?
C59 C60 C61 C62 -177(5) . . . . ?
C61 C56 C57 P1 176(5) . . . . ?
C61 C56 C57 C58 0(6) . . . . ?
C67 C66 C65 C64 0.0 . . . . ?
C66 C67 C68 P1 -177.8(19) . . . . ?
C66 C67 C68 C69 0.0 . . . . ?
C66 C65 C64 C69 0.0 . . . . ?
C66 C65 C64 C63 -175.9(15) . . . . ?
C65 C64 C69 C68 0.0 . . . . ?
C64 C69 C68 P1 177.8(19) . . . . ?
C64 C69 C68 C67 0.0 . . . . ?
C68 P1 C75 C70 -177.7(8) . . . . ?
C68 P1 C75 C74 8.7(9) . . . . ?
C68 P1 C50 C51 -84.4(8) . . . . ?
C68 P1 C50 C55 91.3(9) . . . . ?
C68 C67 C66 C65 0.0 . . . . ?
C63 C64 C69 C68 176.1(15) . . . . ?
C62A C61A C60A C59A 177.3(17) . . . . ?
C58A C57A C56A C61A -2(3) . . . . ?
C57A P1 C75 C70 -163.6(7) . . . . ?
C57A P1 C75 C74 22.9(8) . . . . ?
C57A P1 C50 C51 -93.6(7) . . . . ?
C57A P1 C50 C55 82.1(8) . . . . ?
C57A C58A C59A C60A -5(3) . . . . ?
C57A C56A C61A C62A -178.4(15) . . . . ?
C57A C56A C61A C60A 1(2) . . . . ?
C56A C61A C60A C59A -2(3) . . . . ?
C61A C60A C59A C58A 5(3) . . . . ?
C59A C58A C57A P1 -177.3(16) . . . . ?
C59A C58A C57A C56A 4(3) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.944(13)
2 0.056(13)

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2486987'
_audit_update_record             
;
2025-09-10 deposited with the CCDC.	2026-01-12 downloaded from the CCDC.
;
_audit_creation_date             2025-09-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C63 H63 Cu N O3 P3'
_chemical_formula_sum            'C63 H63 Cu N O3 P3'
_chemical_formula_weight         1038.59
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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/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                   22.0146(7)
_cell_length_b                   10.9051(4)
_cell_length_c                   23.8047(7)
_cell_angle_alpha                90
_cell_angle_beta                 112.0060(10)
_cell_angle_gamma                90
_cell_volume                     5298.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9721
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      28.197
_cell_measurement_theta_min      2.405
_shelx_estimated_absorpt_T_max   0.973
_shelx_estimated_absorpt_T_min   0.949
_exptl_absorpt_coefficient_mu    0.550
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6140
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1694 before and 0.0823 after correction.
The Ratio of minimum to maximum transmission is 0.8234.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2184
_exptl_crystal_size_max          0.096
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0724
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            154228
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.299
_diffrn_reflns_theta_min         2.155
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'D8-Venture with Photon-III'
_diffrn_measurement_method       '/f and /w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'ImS Diamond'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10692
_reflns_number_total             13168
_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       'SAINT V8.40B (Bruker AXS Inc, 2016)'
_computing_data_collection       'APEX4 (Bruker AXS, Inc, 2022)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS Inc, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.831
_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     832
_refine_ls_number_reflns         13168
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0409
_refine_ls_restrained_S_all      1.032
_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)+(0.0573P)²+3.0797P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1042
_refine_ls_wR_factor_ref         0.1133
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C50-C55 \\sim C50A-C55A \\sim C55-C54 \\sim C55A-C54A \\sim C54-C53 \\sim
C54A-C53A \\sim C53-C52 ~
 C52A-C53A \\sim C52-C51 \\sim C52A-C51A \\sim C51-C50 \\sim C51A-C50A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C40A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C36A) \\sim Ueq, Uanis(C36) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
Uanis(C50) = Uanis(C50A)
Uanis(C43) = Uanis(C43A)
4. Others
 Sof(C43A)=Sof(C48A)=Sof(H48A)=Sof(C47A)=Sof(C46A)=Sof(H46A)=Sof(C45A)=
 Sof(H45A)=Sof(C44A)=Sof(H44A)=Sof(C49A)=Sof(H49D)=Sof(H49E)=Sof(H49F)=1-FVAR(1)
 Sof(C43)=Sof(C48)=Sof(H48)=Sof(C44)=Sof(H44)=Sof(C47)=Sof(C45)=Sof(H45)=
 Sof(C46)=Sof(H46)=Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(H49C)=FVAR(1)
 Sof(C52A)=Sof(H52A)=Sof(C51A)=Sof(H51A)=Sof(C50A)=Sof(C55A)=Sof(H55A)=
 Sof(C54A)=Sof(C53A)=Sof(H53A)=Sof(C56A)=Sof(H56D)=Sof(H56E)=Sof(H56F)=1-FVAR(2)
 Sof(C50)=Sof(C51)=Sof(H51)=Sof(C55)=Sof(H55)=Sof(C52)=Sof(H52)=Sof(C53)=
 Sof(H53)=Sof(C54)=Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(H56C)=FVAR(2)
 Sof(C41A)=Sof(H41A)=Sof(C40A)=Sof(C42A)=Sof(H42D)=Sof(H42E)=Sof(H42F)=
 Sof(C39A)=Sof(H39A)=Sof(C38A)=Sof(H38A)=Sof(C37A)=Sof(H37A)=Sof(C36A)=1-FVAR(3)
 Sof(C36)=Sof(C37)=Sof(H37)=Sof(C38)=Sof(H38)=Sof(C41)=Sof(H41)=Sof(C39)=
 Sof(H39)=Sof(C40)=Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=FVAR(3)
5.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C16(H16), C30(H30), C20(H20), C9(H9), C2(H2), C4(H4), C5(H5),
 C10(H10), C19(H19), C13(H13), C18(H18), C34(H34), C11(H11), C013(H013),
 C23(H23), C27(H27), C51(H51), C017(H017), C32(H32), C26(H26), C33(H33),
 C25(H25), C37(H37), C48(H48), C01H(H01H), C01I(H01I), C55(H55), C52(H52),
 C53(H53), C38(H38), C44(H44), C41(H41), C45(H45), C46(H46), C39(H39),
 C48A(H48A), C46A(H46A), C45A(H45A), C44A(H44A), C52A(H52A), C51A(H51A),
 C55A(H55A), C53A(H53A), C41A(H41A), C39A(H39A), C38A(H38A), C37A(H37A)
5.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C21(H21A,H21B,H21C), C14(H14A,H14B,H14C), C35(H35A,H35B,
 H35C), C01J(H01A,H01B,H01C), C28(H28A,H28B,H28C), C56(H56A,H56B,H56C),
 C42(H42A,H42B,H42C), C49(H49A,H49B,H49C), C49A(H49D,H49E,H49F), C56A(H56D,H56E,
 H56F), C42A(H42D,H42E,H42F)
;
_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 0.73743(2) 0.66291(2) 0.48191(2) 0.02324(7) Uani 1 1 d . . . . .
P3 P 0.74516(2) 0.80606(4) 0.55502(2) 0.02402(10) Uani 1 1 d . . . . .
P2 P 0.65217(2) 0.70729(5) 0.39065(2) 0.02792(11) Uani 1 1 d . . . . .
P1 P 0.83709(2) 0.59193(4) 0.48249(2) 0.02578(10) Uani 1 1 d . . . . .
O1 O 0.69554(9) 0.50739(14) 0.50679(7) 0.0476(4) Uani 1 1 d . . . . .
O3 O 0.72490(9) 0.49612(17) 0.60352(7) 0.0523(4) Uani 1 1 d . . . . .
N1 N 0.68270(8) 0.48109(15) 0.55267(8) 0.0334(4) Uani 1 1 d . . . . .
O2 O 0.62885(9) 0.43880(17) 0.54465(11) 0.0671(6) Uani 1 1 d . . . . .
C1 C 0.87200(9) 0.45170(17) 0.52437(8) 0.0276(4) Uani 1 1 d . . . . .
C15 C 0.90201(9) 0.70598(17) 0.51509(8) 0.0274(4) Uani 1 1 d . . . . .
C6 C 0.91653(9) 0.37881(18) 0.50991(9) 0.0314(4) Uani 1 1 d . . . . .
H6 H 0.929472 0.401531 0.477502 0.038 Uiso 1 1 calc R U . . .
C16 C 0.95780(9) 0.68532(18) 0.56660(9) 0.0294(4) Uani 1 1 d . . . . .
H16 H 0.965316 0.606247 0.584655 0.035 Uiso 1 1 calc R U . . .
C30 C 0.62717(9) 0.73347(17) 0.56128(8) 0.0270(4) Uani 1 1 d . . . . .
H30 H 0.616701 0.709264 0.520378 0.032 Uiso 1 1 calc R U . . .
C20 C 0.89179(10) 0.82207(18) 0.48880(9) 0.0314(4) Uani 1 1 d . . . . .
H20 H 0.854296 0.836766 0.453133 0.038 Uiso 1 1 calc R U . . .
C31 C 0.58165(10) 0.7140(2) 0.58805(9) 0.0364(4) Uani 1 1 d . . . . .
C9 C 0.89154(10) 0.60196(19) 0.39141(9) 0.0334(4) Uani 1 1 d . . . . .
H9 H 0.927179 0.646251 0.419487 0.040 Uiso 1 1 calc R U . . .
C2 C 0.85399(9) 0.41671(18) 0.57227(9) 0.0305(4) Uani 1 1 d . . . . .
H2 H 0.823753 0.465925 0.582094 0.037 Uiso 1 1 calc R U . . .
C4 C 0.92327(9) 0.24015(19) 0.59085(10) 0.0345(4) Uani 1 1 d . . . . .
H4 H 0.940995 0.167984 0.613390 0.041 Uiso 1 1 calc R U . . .
C29 C 0.68766(9) 0.78751(17) 0.59291(8) 0.0261(3) Uani 1 1 d . . . . .
C5 C 0.94163(10) 0.27334(19) 0.54310(10) 0.0360(4) Uani 1 1 d . . . . .
H5 H 0.971544 0.223534 0.533113 0.043 Uiso 1 1 calc R U . . .
C8 C 0.84099(9) 0.56095(18) 0.40831(9) 0.0297(4) Uani 1 1 d . . . . .
C10 C 0.89001(10) 0.5783(2) 0.33353(10) 0.0376(4) Uani 1 1 d . . . . .
H10 H 0.924371 0.607366 0.322048 0.045 Uiso 1 1 calc R U . . .
C19 C 0.93567(10) 0.91620(18) 0.51407(10) 0.0346(4) Uani 1 1 d . . . . .
H19 H 0.928094 0.995363 0.496112 0.042 Uiso 1 1 calc R U . . .
C3 C 0.87917(10) 0.31146(18) 0.60609(9) 0.0325(4) Uani 1 1 d . . . . .
C17 C 1.00311(9) 0.77948(19) 0.59227(9) 0.0320(4) Uani 1 1 d . . . . .
C12 C 0.78838(10) 0.4677(2) 0.30855(9) 0.0348(4) Uani 1 1 d . . . . .
C13 C 0.78968(9) 0.49415(19) 0.36641(9) 0.0320(4) Uani 1 1 d . . . . .
H13 H 0.754900 0.466111 0.377572 0.038 Uiso 1 1 calc R U . . .
C18 C 0.99088(10) 0.89443(19) 0.56585(10) 0.0351(4) Uani 1 1 d . . . . .
H18 H 1.020678 0.959483 0.583372 0.042 Uiso 1 1 calc R U . . .
C34 C 0.70249(10) 0.8248(2) 0.65279(9) 0.0365(5) Uani 1 1 d . . . . .
H34 H 0.743629 0.861682 0.674953 0.044 Uiso 1 1 calc R U . . .
C7 C 0.85787(12) 0.2746(2) 0.65694(10) 0.0429(5) Uani 1 1 d . . . . .
H7A H 0.895850 0.274883 0.695282 0.064 Uiso 1 1 calc R U . . .
H7B H 0.838870 0.192073 0.649202 0.064 Uiso 1 1 calc R U . . .
H7C H 0.825028 0.332768 0.659387 0.064 Uiso 1 1 calc R U . . .
C21 C 1.06398(10) 0.7551(2) 0.64773(11) 0.0430(5) Uani 1 1 d . . . . .
H21A H 1.098025 0.720092 0.635329 0.065 Uiso 1 1 calc R U . . .
H21B H 1.053619 0.697177 0.674344 0.065 Uiso 1 1 calc R U . . .
H21C H 1.079756 0.832155 0.669479 0.065 Uiso 1 1 calc R U . . .
C36 C 0.5805(6) 0.7916(6) 0.3988(5) 0.0300(15) Uani 0.618(6) 1 d . U P A 1
C50 C 0.8237(5) 0.8163(8) 0.6153(4) 0.0223(10) Uani 0.651(14) 1 d D . P B 1
C11 C 0.83875(10) 0.5126(2) 0.29253(9) 0.0370(4) Uani 1 1 d . . . . .
H11 H 0.837974 0.497921 0.252923 0.044 Uiso 1 1 calc R U . . .
C00Z C 0.73550(10) 0.96573(17) 0.53038(9) 0.0318(4) Uani 1 1 d . . . . .
C22 C 0.61555(9) 0.5778(2) 0.34054(8) 0.0318(4) Uani 1 1 d . . . . .
C011 C 0.75535(11) 1.1198(2) 0.46494(10) 0.0439(5) Uani 1 1 d . . . . .
C14 C 0.73356(11) 0.3920(2) 0.26484(10) 0.0466(5) Uani 1 1 d . . . . .
H14A H 0.746936 0.305729 0.267916 0.070 Uiso 1 1 calc R U . . .
H14B H 0.723768 0.421146 0.223428 0.070 Uiso 1 1 calc R U . . .
H14C H 0.694405 0.399880 0.274822 0.070 Uiso 1 1 calc R U . . .
C013 C 0.75621(10) 0.99877(18) 0.48406(9) 0.0356(4) Uani 1 1 d . . . . .
H013 H 0.771535 0.936582 0.464707 0.043 Uiso 1 1 calc R U . . .
C23 C 0.61764(10) 0.4618(2) 0.36516(10) 0.0381(5) Uani 1 1 d . . . . .
H23 H 0.639104 0.450562 0.407639 0.046 Uiso 1 1 calc R U . . .
C27 C 0.58326(10) 0.5942(2) 0.27809(9) 0.0382(5) Uani 1 1 d . . . . .
H27 H 0.580674 0.673436 0.260723 0.046 Uiso 1 1 calc R U . . .
C51 C 0.8623(4) 0.9216(8) 0.6300(4) 0.0290(14) Uani 0.651(14) 1 d D . P B 1
H51 H 0.847818 0.993804 0.606398 0.035 Uiso 0.651(14) 1 calc R U P B 1
C017 C 0.71061(12) 1.0558(2) 0.55703(11) 0.0447(5) Uani 1 1 d . . . . .
H017 H 0.695552 1.035148 0.588363 0.054 Uiso 1 1 calc R U . . .
C35 C 0.51766(11) 0.6501(3) 0.55392(11) 0.0498(6) Uani 1 1 d . . . . .
H35A H 0.498489 0.621041 0.582604 0.075 Uiso 1 1 calc R U . . .
H35B H 0.525492 0.580073 0.531701 0.075 Uiso 1 1 calc R U . . .
H35C H 0.487407 0.707494 0.525278 0.075 Uiso 1 1 calc R U . . .
C43 C 0.6660(3) 0.8192(8) 0.3405(4) 0.0267(10) Uani 0.669(6) 1 d . . P A 1
C32 C 0.59766(11) 0.7530(3) 0.64754(10) 0.0496(6) Uani 1 1 d . . . . .
H32 H 0.567057 0.741752 0.666561 0.060 Uiso 1 1 calc R U . . .
C26 C 0.55505(11) 0.4944(3) 0.24167(10) 0.0473(6) Uani 1 1 d . . . . .
H26 H 0.533395 0.505232 0.199190 0.057 Uiso 1 1 calc R U . . .
C33 C 0.65766(11) 0.8081(3) 0.67963(9) 0.0493(6) Uani 1 1 d . . . . .
H33 H 0.667677 0.834269 0.720181 0.059 Uiso 1 1 calc R U . . .
C25 C 0.55818(10) 0.3797(3) 0.26655(11) 0.0492(6) Uani 1 1 d . . . . .
H25 H 0.539119 0.312028 0.240885 0.059 Uiso 1 1 calc R U . . .
C37 C 0.5884(6) 0.9065(10) 0.4200(4) 0.0407(19) Uani 0.618(6) 1 d . . P A 1
H37 H 0.628880 0.947987 0.429068 0.049 Uiso 0.618(6) 1 calc R U P A 1
C48 C 0.7277(3) 0.8211(6) 0.3358(4) 0.0310(12) Uani 0.669(6) 1 d . . P A 1
H48 H 0.760808 0.766871 0.360214 0.037 Uiso 0.669(6) 1 calc R U P A 1
C24 C 0.58872(10) 0.3611(2) 0.32855(11) 0.0451(5) Uani 1 1 d . . . . .
C01H C 0.73081(14) 1.2081(2) 0.49288(12) 0.0551(7) Uani 1 1 d . . . . .
H01H H 0.729816 1.291463 0.481037 0.066 Uiso 1 1 calc R U . . .
C01I C 0.70791(15) 1.1769(2) 0.53744(13) 0.0588(7) Uani 1 1 d . . . . .
H01I H 0.690088 1.238437 0.554997 0.071 Uiso 1 1 calc R U . . .
C01J C 0.77987(14) 1.1523(2) 0.41574(13) 0.0586(7) Uani 1 1 d . . . . .
H01A H 0.827872 1.150144 0.432082 0.088 Uiso 1 1 calc R U . . .
H01B H 0.764847 1.234842 0.400557 0.088 Uiso 1 1 calc R U . . .
H01C H 0.762876 1.093115 0.382516 0.088 Uiso 1 1 calc R U . . .
C55 C 0.8483(3) 0.7120(8) 0.6498(3) 0.0312(14) Uani 0.651(14) 1 d D . P B 1
H55 H 0.822554 0.639437 0.640175 0.037 Uiso 0.651(14) 1 calc R U P B 1
C52 C 0.9218(4) 0.9214(7) 0.6790(4) 0.0373(15) Uani 0.651(14) 1 d D . P B 1
H52 H 0.947014 0.994531 0.689545 0.045 Uiso 0.651(14) 1 calc R U P B 1
C53 C 0.9445(4) 0.8170(8) 0.7121(3) 0.0354(15) Uani 0.651(14) 1 d D . P B 1
H53 H 0.985266 0.818830 0.745421 0.042 Uiso 0.651(14) 1 calc R U P B 1
C38 C 0.5341(5) 0.9663(6) 0.4289(4) 0.057(2) Uani 0.618(6) 1 d . . P A 1
H38 H 0.539344 1.045842 0.446390 0.069 Uiso 0.618(6) 1 calc R U P A 1
C44 C 0.6193(3) 0.9038(6) 0.3054(3) 0.0361(11) Uani 0.669(6) 1 d . . P A 1
H44 H 0.577440 0.906953 0.308318 0.043 Uiso 0.669(6) 1 calc R U P A 1
C28 C 0.59138(13) 0.2353(3) 0.35584(15) 0.0634(8) Uani 1 1 d . . . . .
H28A H 0.625837 0.186819 0.349654 0.095 Uiso 1 1 calc R U . . .
H28B H 0.549058 0.194288 0.336239 0.095 Uiso 1 1 calc R U . . .
H28C H 0.600991 0.243202 0.399342 0.095 Uiso 1 1 calc R U . . .
C54 C 0.9090(3) 0.7083(6) 0.6980(2) 0.0335(12) Uani 0.651(14) 1 d D . P B 1
C47 C 0.7417(3) 0.9005(5) 0.2961(3) 0.0402(11) Uani 0.669(6) 1 d . . P A 1
C41 C 0.5206(2) 0.7348(5) 0.38193(19) 0.0356(9) Uani 0.618(6) 1 d . . P A 1
H41 H 0.516422 0.653613 0.366425 0.043 Uiso 0.618(6) 1 calc R U P A 1
C45 C 0.6336(3) 0.9832(4) 0.26632(19) 0.0451(10) Uani 0.669(6) 1 d . . P A 1
H45 H 0.601370 1.039914 0.242662 0.054 Uiso 0.669(6) 1 calc R U P A 1
C46 C 0.6940(3) 0.9803(5) 0.2617(2) 0.0472(11) Uani 0.669(6) 1 d . . P A 1
H46 H 0.702915 1.034092 0.234306 0.057 Uiso 0.669(6) 1 calc R U P A 1
C39 C 0.4743(3) 0.9063(6) 0.4117(2) 0.0504(13) Uani 0.618(6) 1 d . . P A 1
H39 H 0.438691 0.945988 0.417457 0.060 Uiso 0.618(6) 1 calc R U P A 1
C40 C 0.4652(2) 0.7908(6) 0.3865(2) 0.0440(10) Uani 0.618(6) 1 d . . P A 1
C56 C 0.9349(3) 0.5905(5) 0.7317(2) 0.0532(16) Uani 0.651(14) 1 d . . P B 1
H56A H 0.899886 0.528989 0.720209 0.080 Uiso 0.651(14) 1 calc R U P B 1
H56B H 0.950198 0.605551 0.775439 0.080 Uiso 0.651(14) 1 calc R U P B 1
H56C H 0.971377 0.560443 0.721436 0.080 Uiso 0.651(14) 1 calc R U P B 1
C42 C 0.3992(2) 0.7289(5) 0.3624(3) 0.0635(14) Uani 0.618(6) 1 d . . P A 1
H42A H 0.380702 0.734572 0.318125 0.095 Uiso 0.618(6) 1 calc R U P A 1
H42B H 0.369802 0.769430 0.378979 0.095 Uiso 0.618(6) 1 calc R U P A 1
H42C H 0.404208 0.642472 0.374573 0.095 Uiso 0.618(6) 1 calc R U P A 1
C49 C 0.80801(19) 0.8964(4) 0.2906(2) 0.0575(12) Uani 0.669(6) 1 d . . P A 1
H49A H 0.840132 0.859076 0.327070 0.086 Uiso 0.669(6) 1 calc R U P A 1
H49B H 0.821893 0.979979 0.286004 0.086 Uiso 0.669(6) 1 calc R U P A 1
H49C H 0.804898 0.847590 0.255034 0.086 Uiso 0.669(6) 1 calc R U P A 1
C43A C 0.6818(7) 0.809(2) 0.3410(9) 0.0267(10) Uani 0.331(6) 1 d . . P A 2
C48A C 0.6388(5) 0.8904(11) 0.3013(5) 0.0298(19) Uani 0.331(6) 1 d . . P A 2
H48A H 0.596007 0.901061 0.301393 0.036 Uiso 0.331(6) 1 calc R U P A 2
C47A C 0.6587(6) 0.9576(8) 0.2608(3) 0.0337(17) Uani 0.331(6) 1 d . . P A 2
C46A C 0.7207(5) 0.9391(9) 0.2620(4) 0.0364(17) Uani 0.331(6) 1 d . . P A 2
H46A H 0.734604 0.983119 0.234480 0.044 Uiso 0.331(6) 1 calc R U P A 2
C45A C 0.7629(5) 0.8594(10) 0.3014(4) 0.039(2) Uani 0.331(6) 1 d . . P A 2
H45A H 0.806078 0.849937 0.302034 0.047 Uiso 0.331(6) 1 calc R U P A 2
C44A C 0.7426(7) 0.7908(13) 0.3415(7) 0.026(2) Uani 0.331(6) 1 d . . P A 2
H44A H 0.771259 0.733091 0.368404 0.032 Uiso 0.331(6) 1 calc R U P A 2
C49A C 0.6113(4) 1.0425(7) 0.2152(3) 0.047(2) Uani 0.331(6) 1 d . . P A 2
H49D H 0.566404 1.020944 0.210340 0.071 Uiso 0.331(6) 1 calc R U P A 2
H49E H 0.616378 1.034320 0.176218 0.071 Uiso 0.331(6) 1 calc R U P A 2
H49F H 0.620421 1.127308 0.229512 0.071 Uiso 0.331(6) 1 calc R U P A 2
C52A C 0.9297(6) 0.8771(14) 0.6863(7) 0.036(3) Uani 0.349(14) 1 d D . P B 2
H52A H 0.961901 0.939590 0.694345 0.043 Uiso 0.349(14) 1 calc R U P B 2
C51A C 0.8697(8) 0.8899(14) 0.6376(9) 0.034(3) Uani 0.349(14) 1 d D . P B 2
H51A H 0.860382 0.961776 0.613269 0.041 Uiso 0.349(14) 1 calc R U P B 2
C50A C 0.8248(10) 0.7969(15) 0.6256(8) 0.0223(10) Uani 0.349(14) 1 d D . P B 2
C55A C 0.8375(6) 0.6929(13) 0.6598(6) 0.029(3) Uani 0.349(14) 1 d D . P B 2
H55A H 0.807059 0.626979 0.649602 0.035 Uiso 0.349(14) 1 calc R U P B 2
C54A C 0.8959(5) 0.6852(11) 0.7101(6) 0.038(2) Uani 0.349(14) 1 d D . P B 2
C53A C 0.9419(7) 0.7761(14) 0.7220(7) 0.034(3) Uani 0.349(14) 1 d D . P B 2
H53A H 0.982525 0.768263 0.755271 0.041 Uiso 0.349(14) 1 calc R U P B 2
C56A C 0.9094(6) 0.5762(9) 0.7513(6) 0.060(3) Uani 0.349(14) 1 d . . P B 2
H56D H 0.867862 0.538622 0.748309 0.089 Uiso 0.349(14) 1 calc R U P B 2
H56E H 0.933686 0.602284 0.793111 0.089 Uiso 0.349(14) 1 calc R U P B 2
H56F H 0.935478 0.516282 0.739280 0.089 Uiso 0.349(14) 1 calc R U P B 2
C41A C 0.5782(10) 0.877(2) 0.4212(9) 0.048(4) Uani 0.382(6) 1 d . . P A 2
H41A H 0.616141 0.927028 0.430714 0.057 Uiso 0.382(6) 1 calc R U P A 2
C40A C 0.5252(7) 0.9240(9) 0.4290(6) 0.039(2) Uani 0.382(6) 1 d . U P A 2
C42A C 0.5229(4) 1.0549(7) 0.4438(3) 0.060(2) Uani 0.382(6) 1 d . . P A 2
H42D H 0.565454 1.079937 0.473750 0.089 Uiso 0.382(6) 1 calc R U P A 2
H42E H 0.488901 1.067449 0.460582 0.089 Uiso 0.382(6) 1 calc R U P A 2
H42F H 0.512669 1.104239 0.407011 0.089 Uiso 0.382(6) 1 calc R U P A 2
C39A C 0.4726(4) 0.8437(10) 0.4178(4) 0.0419(18) Uani 0.382(6) 1 d . . P A 2
H39A H 0.434196 0.875255 0.421749 0.050 Uiso 0.382(6) 1 calc R U P A 2
C38A C 0.4720(3) 0.7259(9) 0.4019(4) 0.0496(18) Uani 0.382(6) 1 d . . P A 2
H38A H 0.435622 0.675061 0.398175 0.060 Uiso 0.382(6) 1 calc R U P A 2
C37A C 0.5247(3) 0.6792(8) 0.3911(3) 0.0332(14) Uani 0.382(6) 1 d . . P A 2
H37A H 0.524134 0.596442 0.378464 0.040 Uiso 0.382(6) 1 calc R U P A 2
C36A C 0.5797(8) 0.7540(10) 0.3989(7) 0.024(2) Uani 0.382(6) 1 d . U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 P3 2.2963(5) . ?
Cu1 P2 2.3281(5) . ?
Cu1 P1 2.3217(5) . ?
Cu1 O1 2.1182(15) . ?
P3 C29 1.8200(19) . ?
P3 C50 1.790(9) . ?
P3 C00Z 1.824(2) . ?
P3 C50A 1.923(18) . ?
P2 C36 1.897(11) . ?
P2 C22 1.829(2) . ?
P2 C43 1.811(9) . ?
P2 C43A 1.90(2) . ?
P2 C36A 1.755(17) . ?
P1 C1 1.830(2) . ?
P1 C15 1.8331(19) . ?
P1 C8 1.8313(19) . ?
O1 N1 1.259(2) . ?
O3 N1 1.230(2) . ?
N1 O2 1.219(2) . ?
C1 C6 1.401(3) . ?
C1 C2 1.394(3) . ?
C15 C16 1.391(3) . ?
C15 C20 1.393(3) . ?
C6 H6 0.9500 . ?
C6 C5 1.388(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.402(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.391(3) . ?
C30 C29 1.391(3) . ?
C20 H20 0.9500 . ?
C20 C19 1.383(3) . ?
C31 C35 1.508(3) . ?
C31 C32 1.391(3) . ?
C9 H9 0.9500 . ?
C9 C8 1.391(3) . ?
C9 C10 1.390(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.392(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.390(3) . ?
C4 C3 1.394(3) . ?
C29 C34 1.398(3) . ?
C5 H5 0.9500 . ?
C8 C13 1.399(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.384(3) . ?
C19 H19 0.9500 . ?
C19 C18 1.389(3) . ?
C3 C7 1.507(3) . ?
C17 C18 1.383(3) . ?
C17 C21 1.511(3) . ?
C12 C13 1.397(3) . ?
C12 C11 1.390(3) . ?
C12 C14 1.510(3) . ?
C13 H13 0.9500 . ?
C18 H18 0.9500 . ?
C34 H34 0.9500 . ?
C34 C33 1.374(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C36 C37 1.338(12) . ?
C36 C41 1.375(12) . ?
C50 C51 1.392(7) . ?
C50 C55 1.388(7) . ?
C11 H11 0.9500 . ?
C00Z C013 1.389(3) . ?
C00Z C017 1.389(3) . ?
C22 C23 1.388(3) . ?
C22 C27 1.398(3) . ?
C011 C013 1.394(3) . ?
C011 C01H 1.389(4) . ?
C011 C01J 1.504(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C013 H013 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.398(3) . ?
C27 H27 0.9500 . ?
C27 C26 1.386(3) . ?
C51 H51 0.9500 . ?
C51 C52 1.390(8) . ?
C017 H017 0.9500 . ?
C017 C01I 1.394(3) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C43 C48 1.405(8) . ?
C43 C44 1.400(8) . ?
C32 H32 0.9500 . ?
C32 C33 1.390(3) . ?
C26 H26 0.9500 . ?
C26 C25 1.374(4) . ?
C33 H33 0.9500 . ?
C25 H25 0.9500 . ?
C25 C24 1.388(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.444(16) . ?
C48 H48 0.9500 . ?
C48 C47 1.397(10) . ?
C24 C28 1.509(4) . ?
C01H H01H 0.9500 . ?
C01H C01I 1.377(4) . ?
C01I H01I 0.9500 . ?
C01J H01A 0.9800 . ?
C01J H01B 0.9800 . ?
C01J H01C 0.9800 . ?
C55 H55 0.9500 . ?
C55 C54 1.398(7) . ?
C52 H52 0.9500 . ?
C52 C53 1.369(6) . ?
C53 H53 0.9500 . ?
C53 C54 1.389(7) . ?
C38 H38 0.9500 . ?
C38 C39 1.388(11) . ?
C44 H44 0.9500 . ?
C44 C45 1.390(7) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C54 C56 1.509(7) . ?
C47 C46 1.373(7) . ?
C47 C49 1.516(6) . ?
C41 H41 0.9500 . ?
C41 C40 1.404(6) . ?
C45 H45 0.9500 . ?
C45 C46 1.377(6) . ?
C46 H46 0.9500 . ?
C39 H39 0.9500 . ?
C39 C40 1.377(8) . ?
C40 C42 1.506(7) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C43A C48A 1.385(19) . ?
C43A C44A 1.348(16) . ?
C48A H48A 0.9500 . ?
C48A C47A 1.405(15) . ?
C47A C46A 1.371(12) . ?
C47A C49A 1.508(10) . ?
C46A H46A 0.9500 . ?
C46A C45A 1.358(11) . ?
C45A H45A 0.9500 . ?
C45A C44A 1.411(18) . ?
C44A H44A 0.9500 . ?
C49A H49D 0.9800 . ?
C49A H49E 0.9800 . ?
C49A H49F 0.9800 . ?
C52A H52A 0.9500 . ?
C52A C51A 1.399(12) . ?
C52A C53A 1.356(10) . ?
C51A H51A 0.9500 . ?
C51A C50A 1.371(12) . ?
C50A C55A 1.362(11) . ?
C55A H55A 0.9500 . ?
C55A C54A 1.392(11) . ?
C54A C53A 1.369(11) . ?
C54A C56A 1.498(14) . ?
C53A H53A 0.9500 . ?
C56A H56D 0.9800 . ?
C56A H56E 0.9800 . ?
C56A H56F 0.9800 . ?
C41A H41A 0.9500 . ?
C41A C40A 1.35(3) . ?
C41A C36A 1.45(2) . ?
C40A C42A 1.477(12) . ?
C40A C39A 1.396(16) . ?
C42A H42D 0.9800 . ?
C42A H42E 0.9800 . ?
C42A H42F 0.9800 . ?
C39A H39A 0.9500 . ?
C39A C38A 1.338(12) . ?
C38A H38A 0.9500 . ?
C38A C37A 1.377(9) . ?
C37A H37A 0.9500 . ?
C37A C36A 1.413(17) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P3 Cu1 P2 111.762(19) . . ?
P3 Cu1 P1 114.872(18) . . ?
P1 Cu1 P2 120.299(19) . . ?
O1 Cu1 P3 104.41(4) . . ?
O1 Cu1 P2 98.29(5) . . ?
O1 Cu1 P1 103.93(5) . . ?
C29 P3 Cu1 115.61(6) . . ?
C29 P3 C00Z 104.27(9) . . ?
C29 P3 C50A 97.9(6) . . ?
C50 P3 Cu1 115.2(4) . . ?
C50 P3 C29 104.6(3) . . ?
C50 P3 C00Z 99.2(3) . . ?
C00Z P3 Cu1 116.01(7) . . ?
C00Z P3 C50A 106.8(5) . . ?
C50A P3 Cu1 114.3(7) . . ?
C36 P2 Cu1 114.5(3) . . ?
C22 P2 Cu1 116.90(7) . . ?
C22 P2 C36 105.1(3) . . ?
C22 P2 C43A 102.3(6) . . ?
C43 P2 Cu1 118.7(2) . . ?
C43 P2 C36 95.3(3) . . ?
C43 P2 C22 103.4(3) . . ?
C43A P2 Cu1 110.9(5) . . ?
C36A P2 Cu1 113.9(5) . . ?
C36A P2 C22 95.7(5) . . ?
C36A P2 C43A 116.0(6) . . ?
C1 P1 Cu1 119.01(6) . . ?
C1 P1 C15 103.57(9) . . ?
C1 P1 C8 102.07(9) . . ?
C15 P1 Cu1 111.19(6) . . ?
C8 P1 Cu1 116.20(6) . . ?
C8 P1 C15 102.86(8) . . ?
N1 O1 Cu1 133.43(13) . . ?
O3 N1 O1 119.41(18) . . ?
O2 N1 O1 118.1(2) . . ?
O2 N1 O3 122.4(2) . . ?
C6 C1 P1 122.00(15) . . ?
C2 C1 P1 118.97(14) . . ?
C2 C1 C6 119.04(18) . . ?
C16 C15 P1 123.66(15) . . ?
C16 C15 C20 118.95(17) . . ?
C20 C15 P1 117.22(14) . . ?
C1 C6 H6 120.1 . . ?
C5 C6 C1 119.76(19) . . ?
C5 C6 H6 120.1 . . ?
C15 C16 H16 119.5 . . ?
C15 C16 C17 120.97(19) . . ?
C17 C16 H16 119.5 . . ?
C31 C30 H30 119.2 . . ?
C31 C30 C29 121.63(17) . . ?
C29 C30 H30 119.2 . . ?
C15 C20 H20 119.7 . . ?
C19 C20 C15 120.67(19) . . ?
C19 C20 H20 119.7 . . ?
C30 C31 C35 120.78(18) . . ?
C30 C31 C32 117.95(19) . . ?
C32 C31 C35 121.25(19) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C10 C9 C8 120.13(19) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 C1 121.68(18) . . ?
C3 C2 H2 119.2 . . ?
C5 C4 H4 119.6 . . ?
C5 C4 C3 120.80(19) . . ?
C3 C4 H4 119.6 . . ?
C30 C29 P3 118.77(13) . . ?
C30 C29 C34 119.04(17) . . ?
C34 C29 P3 122.19(15) . . ?
C6 C5 C4 120.39(18) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C9 C8 P1 123.45(15) . . ?
C9 C8 C13 118.75(17) . . ?
C13 C8 P1 117.79(14) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.40(19) . . ?
C11 C10 H10 119.8 . . ?
C20 C19 H19 120.2 . . ?
C20 C19 C18 119.70(19) . . ?
C18 C19 H19 120.2 . . ?
C2 C3 C4 118.33(19) . . ?
C2 C3 C7 120.54(19) . . ?
C4 C3 C7 121.11(19) . . ?
C16 C17 C21 120.33(19) . . ?
C18 C17 C16 118.70(19) . . ?
C18 C17 C21 120.97(18) . . ?
C13 C12 C14 120.53(19) . . ?
C11 C12 C13 118.32(18) . . ?
C11 C12 C14 121.15(19) . . ?
C8 C13 H13 119.2 . . ?
C12 C13 C8 121.53(18) . . ?
C12 C13 H13 119.2 . . ?
C19 C18 H18 119.5 . . ?
C17 C18 C19 120.99(18) . . ?
C17 C18 H18 119.5 . . ?
C29 C34 H34 119.9 . . ?
C33 C34 C29 120.10(19) . . ?
C33 C34 H34 119.9 . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C17 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
C17 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C37 C36 P2 119.9(9) . . ?
C37 C36 C41 120.4(10) . . ?
C41 C36 P2 119.7(5) . . ?
C51 C50 P3 124.6(5) . . ?
C55 C50 P3 117.9(6) . . ?
C55 C50 C51 117.5(7) . . ?
C10 C11 C12 120.83(19) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C013 C00Z P3 117.99(15) . . ?
C017 C00Z P3 123.16(17) . . ?
C017 C00Z C013 118.8(2) . . ?
C23 C22 P2 119.44(14) . . ?
C23 C22 C27 119.25(19) . . ?
C27 C22 P2 121.26(17) . . ?
C013 C011 C01J 120.8(2) . . ?
C01H C011 C013 117.4(2) . . ?
C01H C011 C01J 121.8(2) . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C00Z C013 C011 122.4(2) . . ?
C00Z C013 H013 118.8 . . ?
C011 C013 H013 118.8 . . ?
C22 C23 H23 119.4 . . ?
C22 C23 C24 121.2(2) . . ?
C24 C23 H23 119.4 . . ?
C22 C27 H27 120.2 . . ?
C26 C27 C22 119.7(2) . . ?
C26 C27 H27 120.2 . . ?
C50 C51 H51 119.9 . . ?
C52 C51 C50 120.2(6) . . ?
C52 C51 H51 119.9 . . ?
C00Z C017 H017 120.3 . . ?
C00Z C017 C01I 119.5(2) . . ?
C01I C017 H017 120.3 . . ?
C31 C35 H35A 109.5 . . ?
C31 C35 H35B 109.5 . . ?
C31 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C48 C43 P2 117.9(5) . . ?
C44 C43 P2 124.8(4) . . ?
C44 C43 C48 117.3(7) . . ?
C31 C32 H32 119.4 . . ?
C33 C32 C31 121.1(2) . . ?
C33 C32 H32 119.4 . . ?
C27 C26 H26 119.8 . . ?
C25 C26 C27 120.5(2) . . ?
C25 C26 H26 119.8 . . ?
C34 C33 C32 120.12(19) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C26 C25 H25 119.4 . . ?
C26 C25 C24 121.2(2) . . ?
C24 C25 H25 119.4 . . ?
C36 C37 H37 120.6 . . ?
C36 C37 C38 118.8(10) . . ?
C38 C37 H37 120.6 . . ?
C43 C48 H48 119.1 . . ?
C47 C48 C43 121.9(6) . . ?
C47 C48 H48 119.1 . . ?
C23 C24 C28 120.7(2) . . ?
C25 C24 C23 118.3(2) . . ?
C25 C24 C28 121.0(2) . . ?
C011 C01H H01H 119.4 . . ?
C01I C01H C011 121.2(2) . . ?
C01I C01H H01H 119.4 . . ?
C017 C01I H01I 119.7 . . ?
C01H C01I C017 120.7(2) . . ?
C01H C01I H01I 119.7 . . ?
C011 C01J H01A 109.5 . . ?
C011 C01J H01B 109.5 . . ?
C011 C01J H01C 109.5 . . ?
H01A C01J H01B 109.5 . . ?
H01A C01J H01C 109.5 . . ?
H01B C01J H01C 109.5 . . ?
C50 C55 H55 118.3 . . ?
C54 C55 C50 123.3(7) . . ?
C54 C55 H55 118.3 . . ?
C51 C52 H52 119.7 . . ?
C51 C52 C53 120.7(7) . . ?
C53 C52 H52 119.7 . . ?
C52 C53 H53 119.3 . . ?
C52 C53 C54 121.3(7) . . ?
C54 C53 H53 119.3 . . ?
C37 C38 H38 120.4 . . ?
C39 C38 C37 119.2(7) . . ?
C39 C38 H38 120.4 . . ?
C43 C44 H44 119.7 . . ?
C45 C44 C43 120.7(5) . . ?
C45 C44 H44 119.7 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C55 C54 C53 116.9(6) . . ?
C55 C54 C56 121.0(6) . . ?
C53 C54 C56 122.1(5) . . ?
C48 C47 C49 120.3(5) . . ?
C46 C47 C48 118.9(4) . . ?
C46 C47 C49 120.8(5) . . ?
C36 C41 H41 118.4 . . ?
C36 C41 C40 123.2(6) . . ?
C40 C41 H41 118.4 . . ?
C44 C45 H45 119.8 . . ?
C46 C45 C44 120.5(4) . . ?
C46 C45 H45 119.8 . . ?
C47 C46 C45 120.8(4) . . ?
C47 C46 H46 119.6 . . ?
C45 C46 H46 119.6 . . ?
C38 C39 H39 119.1 . . ?
C40 C39 C38 121.9(5) . . ?
C40 C39 H39 119.1 . . ?
C41 C40 C42 121.2(5) . . ?
C39 C40 C41 116.2(5) . . ?
C39 C40 C42 122.6(5) . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48A C43A P2 119.5(9) . . ?
C44A C43A P2 118.8(13) . . ?
C44A C43A C48A 121.3(16) . . ?
C43A C48A H48A 120.1 . . ?
C43A C48A C47A 119.8(10) . . ?
C47A C48A H48A 120.1 . . ?
C48A C47A C49A 120.3(9) . . ?
C46A C47A C48A 118.3(7) . . ?
C46A C47A C49A 121.3(9) . . ?
C47A C46A H46A 119.1 . . ?
C45A C46A C47A 121.8(8) . . ?
C45A C46A H46A 119.1 . . ?
C46A C45A H45A 120.1 . . ?
C46A C45A C44A 119.9(9) . . ?
C44A C45A H45A 120.1 . . ?
C43A C44A C45A 119.0(13) . . ?
C43A C44A H44A 120.5 . . ?
C45A C44A H44A 120.5 . . ?
C47A C49A H49D 109.5 . . ?
C47A C49A H49E 109.5 . . ?
C47A C49A H49F 109.5 . . ?
H49D C49A H49E 109.5 . . ?
H49D C49A H49F 109.5 . . ?
H49E C49A H49F 109.5 . . ?
C51A C52A H52A 119.8 . . ?
C53A C52A H52A 119.8 . . ?
C53A C52A C51A 120.3(12) . . ?
C52A C51A H51A 120.6 . . ?
C50A C51A C52A 118.8(13) . . ?
C50A C51A H51A 120.6 . . ?
C51A C50A P3 119.6(9) . . ?
C51A C50A C55A 121.4(15) . . ?
C55A C50A P3 118.8(12) . . ?
C50A C55A H55A 120.6 . . ?
C50A C55A C54A 118.7(13) . . ?
C54A C55A H55A 120.6 . . ?
C55A C54A C56A 120.2(9) . . ?
C53A C54A C55A 120.5(11) . . ?
C53A C54A C56A 119.2(9) . . ?
C52A C53A C54A 120.0(12) . . ?
C52A C53A H53A 120.0 . . ?
C54A C53A H53A 120.0 . . ?
C54A C56A H56D 109.5 . . ?
C54A C56A H56E 109.5 . . ?
C54A C56A H56F 109.5 . . ?
H56D C56A H56E 109.5 . . ?
H56D C56A H56F 109.5 . . ?
H56E C56A H56F 109.5 . . ?
C40A C41A H41A 118.6 . . ?
C40A C41A C36A 122.7(15) . . ?
C36A C41A H41A 118.6 . . ?
C41A C40A C42A 120.6(13) . . ?
C41A C40A C39A 115.8(12) . . ?
C39A C40A C42A 123.4(10) . . ?
C40A C42A H42D 109.5 . . ?
C40A C42A H42E 109.5 . . ?
C40A C42A H42F 109.5 . . ?
H42D C42A H42E 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 109.5 . . ?
C40A C39A H39A 117.4 . . ?
C38A C39A C40A 125.2(8) . . ?
C38A C39A H39A 117.4 . . ?
C39A C38A H38A 120.4 . . ?
C39A C38A C37A 119.2(7) . . ?
C37A C38A H38A 120.4 . . ?
C38A C37A H37A 119.9 . . ?
C38A C37A C36A 120.2(8) . . ?
C36A C37A H37A 119.9 . . ?
C41A C36A P2 117.1(12) . . ?
C37A C36A P2 126.0(8) . . ?
C37A C36A C41A 116.6(14) . . ?

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 P3 C29 C30 -29.18(17) . . . . ?
Cu1 P3 C29 C34 150.27(15) . . . . ?
Cu1 P3 C50 C51 120.1(10) . . . . ?
Cu1 P3 C50 C55 -59.4(8) . . . . ?
Cu1 P3 C00Z C013 -31.33(18) . . . . ?
Cu1 P3 C00Z C017 150.91(16) . . . . ?
Cu1 P2 C36 C37 66.9(9) . . . . ?
Cu1 P2 C36 C41 -114.2(7) . . . . ?
Cu1 P2 C22 C23 26.78(18) . . . . ?
Cu1 P2 C22 C27 -155.69(14) . . . . ?
Cu1 P2 C43 C48 37.8(8) . . . . ?
Cu1 P2 C43 C44 -142.9(6) . . . . ?
Cu1 P2 C36A C41A 74.8(13) . . . . ?
Cu1 P2 C36A C37A -98.9(12) . . . . ?
Cu1 P1 C1 C6 155.90(13) . . . . ?
Cu1 P1 C1 C2 -24.41(17) . . . . ?
Cu1 P1 C15 C16 119.26(15) . . . . ?
Cu1 P1 C15 C20 -55.95(15) . . . . ?
Cu1 P1 C8 C9 132.34(16) . . . . ?
Cu1 P1 C8 C13 -46.60(18) . . . . ?
Cu1 O1 N1 O3 -48.8(3) . . . . ?
Cu1 O1 N1 O2 132.77(19) . . . . ?
P3 C29 C34 C33 -179.55(19) . . . . ?
P3 C50 C51 C52 178.0(9) . . . . ?
P3 C50 C55 C54 179.9(6) . . . . ?
P3 C00Z C013 C011 -175.27(17) . . . . ?
P3 C00Z C017 C01I 176.8(2) . . . . ?
P3 C50A C55A C54A 178.5(12) . . . . ?
P2 C36 C37 C38 -176.7(7) . . . . ?
P2 C36 C41 C40 -179.9(5) . . . . ?
P2 C22 C23 C24 178.32(17) . . . . ?
P2 C22 C27 C26 -178.81(17) . . . . ?
P2 C43 C48 C47 177.0(6) . . . . ?
P2 C43 C44 C45 -177.5(5) . . . . ?
P2 C43A C48A C47A -174.5(10) . . . . ?
P2 C43A C44A C45A 175.3(11) . . . . ?
P1 C1 C6 C5 179.95(14) . . . . ?
P1 C1 C2 C3 -179.59(14) . . . . ?
P1 C15 C16 C17 -174.68(14) . . . . ?
P1 C15 C20 C19 174.19(15) . . . . ?
P1 C8 C13 C12 179.23(16) . . . . ?
C1 P1 C15 C16 -9.69(18) . . . . ?
C1 P1 C15 C20 175.10(14) . . . . ?
C1 P1 C8 C9 -96.52(18) . . . . ?
C1 P1 C8 C13 84.55(17) . . . . ?
C1 C6 C5 C4 -0.5(3) . . . . ?
C1 C2 C3 C4 -0.2(3) . . . . ?
C1 C2 C3 C7 -178.87(19) . . . . ?
C15 P1 C1 C6 -80.11(16) . . . . ?
C15 P1 C1 C2 99.58(15) . . . . ?
C15 P1 C8 C9 10.6(2) . . . . ?
C15 P1 C8 C13 -168.30(16) . . . . ?
C15 C16 C17 C18 0.9(3) . . . . ?
C15 C16 C17 C21 -179.13(18) . . . . ?
C15 C20 C19 C18 0.7(3) . . . . ?
C6 C1 C2 C3 0.1(3) . . . . ?
C16 C15 C20 C19 -1.3(3) . . . . ?
C16 C17 C18 C19 -1.5(3) . . . . ?
C30 C31 C32 C33 -0.9(4) . . . . ?
C30 C29 C34 C33 -0.1(3) . . . . ?
C20 C15 C16 C17 0.5(3) . . . . ?
C20 C19 C18 C17 0.7(3) . . . . ?
C31 C30 C29 P3 178.48(16) . . . . ?
C31 C30 C29 C34 -1.0(3) . . . . ?
C31 C32 C33 C34 -0.1(4) . . . . ?
C9 C8 C13 C12 0.2(3) . . . . ?
C9 C10 C11 C12 -0.8(3) . . . . ?
C2 C1 C6 C5 0.3(3) . . . . ?
C29 P3 C50 C51 -111.9(10) . . . . ?
C29 P3 C50 C55 68.6(8) . . . . ?
C29 P3 C00Z C013 -159.68(16) . . . . ?
C29 P3 C00Z C017 22.6(2) . . . . ?
C29 C30 C31 C35 -177.2(2) . . . . ?
C29 C30 C31 C32 1.5(3) . . . . ?
C29 C34 C33 C32 0.6(4) . . . . ?
C5 C4 C3 C2 0.0(3) . . . . ?
C5 C4 C3 C7 178.63(19) . . . . ?
C8 P1 C1 C6 26.50(17) . . . . ?
C8 P1 C1 C2 -153.82(15) . . . . ?
C8 P1 C15 C16 -115.70(16) . . . . ?
C8 P1 C15 C20 69.09(16) . . . . ?
C8 C9 C10 C11 -0.8(3) . . . . ?
C10 C9 C8 P1 -177.85(16) . . . . ?
C10 C9 C8 C13 1.1(3) . . . . ?
C3 C4 C5 C6 0.4(3) . . . . ?
C13 C12 C11 C10 2.1(3) . . . . ?
C21 C17 C18 C19 178.55(19) . . . . ?
C36 P2 C22 C23 -101.5(4) . . . . ?
C36 P2 C22 C27 76.0(4) . . . . ?
C36 P2 C43 C48 159.5(7) . . . . ?
C36 P2 C43 C44 -21.1(8) . . . . ?
C36 C37 C38 C39 -4.1(13) . . . . ?
C36 C41 C40 C39 -2.8(8) . . . . ?
C36 C41 C40 C42 174.7(6) . . . . ?
C50 P3 C29 C30 -156.9(3) . . . . ?
C50 P3 C29 C34 22.5(3) . . . . ?
C50 P3 C00Z C013 92.6(4) . . . . ?
C50 P3 C00Z C017 -85.1(4) . . . . ?
C50 C51 C52 C53 2.3(16) . . . . ?
C50 C55 C54 C53 2.0(11) . . . . ?
C50 C55 C54 C56 -176.6(7) . . . . ?
C11 C12 C13 C8 -1.8(3) . . . . ?
C00Z P3 C29 C30 99.41(16) . . . . ?
C00Z P3 C29 C34 -81.13(18) . . . . ?
C00Z P3 C50 C51 -4.4(10) . . . . ?
C00Z P3 C50 C55 176.0(7) . . . . ?
C00Z C017 C01I C01H -1.3(4) . . . . ?
C22 P2 C36 C37 -163.4(8) . . . . ?
C22 P2 C36 C41 15.5(8) . . . . ?
C22 P2 C43 C48 -93.6(7) . . . . ?
C22 P2 C43 C44 85.8(7) . . . . ?
C22 P2 C36A C41A -162.4(13) . . . . ?
C22 P2 C36A C37A 23.9(12) . . . . ?
C22 C23 C24 C25 0.6(3) . . . . ?
C22 C23 C24 C28 179.9(2) . . . . ?
C22 C27 C26 C25 0.5(3) . . . . ?
C011 C01H C01I C017 2.0(4) . . . . ?
C14 C12 C13 C8 178.0(2) . . . . ?
C14 C12 C11 C10 -177.7(2) . . . . ?
C013 C00Z C017 C01I -0.9(3) . . . . ?
C013 C011 C01H C01I -0.4(4) . . . . ?
C23 C22 C27 C26 -1.3(3) . . . . ?
C27 C22 C23 C24 0.7(3) . . . . ?
C27 C26 C25 C24 0.9(4) . . . . ?
C51 C50 C55 C54 0.3(14) . . . . ?
C51 C52 C53 C54 0.0(14) . . . . ?
C017 C00Z C013 C011 2.6(3) . . . . ?
C35 C31 C32 C33 177.7(3) . . . . ?
C43 P2 C36 C37 -57.9(9) . . . . ?
C43 P2 C36 C41 120.9(7) . . . . ?
C43 P2 C22 C23 159.1(2) . . . . ?
C43 P2 C22 C27 -23.3(2) . . . . ?
C43 C48 C47 C46 1.2(11) . . . . ?
C43 C48 C47 C49 -177.7(7) . . . . ?
C43 C44 C45 C46 -0.3(9) . . . . ?
C26 C25 C24 C23 -1.4(4) . . . . ?
C26 C25 C24 C28 179.3(2) . . . . ?
C37 C36 C41 C40 -1.0(13) . . . . ?
C37 C38 C39 C40 0.2(10) . . . . ?
C48 C43 C44 C45 1.9(11) . . . . ?
C48 C47 C46 C45 0.6(8) . . . . ?
C01H C011 C013 C00Z -1.9(3) . . . . ?
C01J C011 C013 C00Z 178.4(2) . . . . ?
C01J C011 C01H C01I 179.3(2) . . . . ?
C55 C50 C51 C52 -2.5(16) . . . . ?
C52 C53 C54 C55 -2.1(11) . . . . ?
C52 C53 C54 C56 176.5(7) . . . . ?
C38 C39 C40 C41 3.0(7) . . . . ?
C38 C39 C40 C42 -174.4(6) . . . . ?
C44 C43 C48 C47 -2.4(12) . . . . ?
C44 C45 C46 C47 -1.1(8) . . . . ?
C41 C36 C37 C38 4.4(15) . . . . ?
C49 C47 C46 C45 179.4(5) . . . . ?
C43A P2 C22 C23 148.0(4) . . . . ?
C43A P2 C22 C27 -34.4(5) . . . . ?
C43A P2 C36A C41A -55.7(16) . . . . ?
C43A P2 C36A C37A 130.6(12) . . . . ?
C43A C48A C47A C46A 0.3(17) . . . . ?
C43A C48A C47A C49A 177.0(12) . . . . ?
C48A C43A C44A C45A 1(3) . . . . ?
C48A C47A C46A C45A -0.9(13) . . . . ?
C47A C46A C45A C44A 1.7(15) . . . . ?
C46A C45A C44A C43A -2(2) . . . . ?
C44A C43A C48A C47A -1(3) . . . . ?
C49A C47A C46A C45A -177.5(8) . . . . ?
C52A C51A C50A P3 -174.9(15) . . . . ?
C52A C51A C50A C55A 0(3) . . . . ?
C51A C52A C53A C54A 1(2) . . . . ?
C51A C50A C55A C54A 4(3) . . . . ?
C50A P3 C29 C30 -150.9(6) . . . . ?
C50A P3 C29 C34 28.5(6) . . . . ?
C50A P3 C00Z C013 97.4(7) . . . . ?
C50A P3 C00Z C017 -80.4(7) . . . . ?
C50A C55A C54A C53A -5(2) . . . . ?
C50A C55A C54A C56A 175.8(15) . . . . ?
C55A C54A C53A C52A 3(2) . . . . ?
C53A C52A C51A C50A -2(3) . . . . ?
C56A C54A C53A C52A -178.0(13) . . . . ?
C41A C40A C39A C38A 1.9(18) . . . . ?
C40A C41A C36A P2 179.5(13) . . . . ?
C40A C41A C36A C37A -6(2) . . . . ?
C40A C39A C38A C37A -5.0(14) . . . . ?
C42A C40A C39A C38A 177.3(9) . . . . ?
C39A C38A C37A C36A 2.2(13) . . . . ?
C38A C37A C36A P2 176.7(9) . . . . ?
C38A C37A C36A C41A 3.0(18) . . . . ?
C36A P2 C22 C23 -93.7(5) . . . . ?
C36A P2 C22 C27 83.8(5) . . . . ?
C36A C41A C40A C42A -171.7(14) . . . . ?
C36A C41A C40A C39A 4(2) . . . . ?



_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound3
_database_code_depnum_ccdc_archive 'CCDC 2490244'
loop_
_audit_author_name
_audit_author_address
'Vassilis Psycharis'
;Institute of Nanoscience and Nanotechology  NCSR Demokritos
Greece
;
_audit_update_record             
;
2025-09-20 deposited with the CCDC.	2026-01-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C66 H70.50 Cu N2 O4.25 P3'
_chemical_formula_weight         1116.19

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'
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'
Cu Cu 0.3201 1.2651 '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           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

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

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

_cell_length_a                   22.5498(11)
_cell_length_b                   11.0860(6)
_cell_length_c                   23.7143(12)
_cell_angle_alpha                90
_cell_angle_beta                 96.690(2)
_cell_angle_gamma                90
_cell_volume                     5887.9(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    160(2)
_cell_measurement_reflns_used    61214
_cell_measurement_theta_min      3.23
_cell_measurement_theta_max      27.50

_exptl_crystal_description       paralelepiped
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_F_000             2354
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.502
_shelx_estimated_absorpt_T_min   0.844
_shelx_estimated_absorpt_T_max   0.961
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.883
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'CrystalClear, Rigaku MSC, 2005'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      160(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IPDS'
_diffrn_measurement_method       'θ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            75261
_diffrn_reflns_av_unetI/netI     0.0583
_diffrn_reflns_av_R_equivalents  0.0872
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.223
_diffrn_reflns_theta_max         26.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             12832
_reflns_number_gt                10510
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.900
_reflns_Friedel_fraction_max     0.999
_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       'CrystalClear, Rigaku MSC< 2005'
_computing_cell_refinement       'CrystalClear, Rigaku MSC< 2005'
_computing_data_reduction        'CrystalClear, Rigaku MSC< 2005'
_computing_structure_solution    'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond ver.3.2'
_computing_publication_material  'publCIF J.Appl.Cryst. 2010, 43, 920'
_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)+(0.0501P)²+5.9825P] 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_abs_structure_details 
;
 Flack x determined using 4235 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.013(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         12832
_refine_ls_number_parameters     851
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0496
_refine_ls_wR_factor_ref         0.1145
_refine_ls_wR_factor_gt          0.1061
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.034
_refine_ls_shift/su_mean         0.001

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 0.22423(2) 0.44835(5) 0.22225(2) 0.02379(14) Uani 1 1 d . . . . .
P1 P 0.32383(5) 0.40450(12) 0.21392(5) 0.0241(3) Uani 1 1 d . . . . .
C1 C 0.3389(2) 0.2441(5) 0.2038(2) 0.0261(10) Uani 1 1 d . . . . .
C2 C 0.3913(3) 0.1998(5) 0.1861(2) 0.0363(13) Uani 1 1 d . . . . .
C3 C 0.4004(3) 0.0781(6) 0.1800(3) 0.0413(14) Uani 1 1 d . . . . .
C4 C 0.3583(3) -0.0064(5) 0.1920(2) 0.0416(14) Uani 1 1 d . . . . .
C5 C 0.3058(3) 0.0376(6) 0.2104(3) 0.0403(13) Uani 1 1 d . . . . .
C6 C 0.2960(2) 0.1607(5) 0.2164(2) 0.0335(12) Uani 1 1 d . . . . .
C7 C 0.3689(4) -0.1390(7) 0.1852(4) 0.067(2) Uani 1 1 d . . . . .
H7A H 0.3319 -0.1832 0.1890 0.101 Uiso 1 1 calc R U . . .
H7B H 0.4002 -0.1660 0.2146 0.101 Uiso 1 1 calc R U . . .
H7C H 0.3814 -0.1544 0.1477 0.101 Uiso 1 1 calc R U . . .
C8 C 0.37987(18) 0.4417(5) 0.27374(18) 0.0258(10) Uani 1 1 d . . . . .
C9 C 0.4004(2) 0.3552(6) 0.3141(2) 0.0327(12) Uani 1 1 d . . . . .
C10 C 0.4400(3) 0.3887(7) 0.3612(3) 0.0433(15) Uani 1 1 d . . . . .
C11 C 0.4607(3) 0.5048(6) 0.3684(3) 0.0434(15) Uani 1 1 d . . . . .
C12 C 0.5035(4) 0.5414(9) 0.4199(3) 0.073(2) Uani 1 1 d . . . . .
H12A H 0.5128 0.4710 0.4443 0.109 Uiso 1 1 calc R U . . .
H12B H 0.4850 0.6040 0.4412 0.109 Uiso 1 1 calc R U . . .
H12C H 0.5404 0.5729 0.4074 0.109 Uiso 1 1 calc R U . . .
C13 C 0.4397(3) 0.5897(6) 0.3282(2) 0.0388(13) Uani 1 1 d . . . . .
C14 C 0.4001(2) 0.5594(5) 0.2818(2) 0.0323(12) Uani 1 1 d . . . . .
C15 C 0.3535(2) 0.4819(4) 0.1552(2) 0.0271(11) Uani 1 1 d . . . . .
C16 C 0.4148(2) 0.4934(5) 0.1509(2) 0.0320(12) Uani 1 1 d . . . . .
C17 C 0.4351(2) 0.5476(6) 0.1043(2) 0.0371(13) Uani 1 1 d . . . . .
C18 C 0.3953(2) 0.5934(5) 0.0603(2) 0.0356(12) Uani 1 1 d . . . . .
C19 C 0.4176(3) 0.6497(8) 0.0086(3) 0.0594(19) Uani 1 1 d . . . . .
H19A H 0.4480 0.7105 0.0207 0.089 Uiso 1 1 calc R U . . .
H19B H 0.3842 0.6881 -0.0149 0.089 Uiso 1 1 calc R U . . .
H19C H 0.4351 0.5870 -0.0135 0.089 Uiso 1 1 calc R U . . .
C20 C 0.3344(2) 0.5854(5) 0.0650(2) 0.0349(13) Uani 1 1 d . . . . .
C21 C 0.3140(2) 0.5323(5) 0.1124(2) 0.0326(12) Uani 1 1 d . . . . .
P2 P 0.15532(5) 0.38187(12) 0.14766(5) 0.0261(3) Uani 1 1 d . . . . .
C22 C 0.1875(2) 0.3597(5) 0.0804(2) 0.0291(11) Uani 1 1 d . . . . .
C23 C 0.2369(2) 0.2861(5) 0.0786(2) 0.0312(12) Uani 1 1 d . . . . .
C24 C 0.2664(3) 0.2794(6) 0.0302(2) 0.0374(13) Uani 1 1 d . . . . .
C25 C 0.2485(3) 0.3472(6) -0.0173(2) 0.0420(14) Uani 1 1 d . . . . .
C26 C 0.2811(4) 0.3416(8) -0.0689(3) 0.066(2) Uani 1 1 d . . . . .
H26A H 0.3228 0.3188 -0.0577 0.098 Uiso 1 1 calc R U . . .
H26B H 0.2796 0.4208 -0.0874 0.098 Uiso 1 1 calc R U . . .
H26C H 0.2621 0.2814 -0.0954 0.098 Uiso 1 1 calc R U . . .
C27 C 0.1993(3) 0.4222(6) -0.0158(2) 0.0417(14) Uani 1 1 d . . . . .
C28 C 0.1692(2) 0.4285(6) 0.0322(2) 0.0369(13) Uani 1 1 d . . . . .
C29 C 0.1209(2) 0.2378(5) 0.1643(2) 0.0277(11) Uani 1 1 d . . . . .
C30 C 0.1443(2) 0.1262(6) 0.1521(2) 0.0372(13) Uani 1 1 d . . . . .
C31 C 0.1225(3) 0.0207(6) 0.1735(3) 0.0395(14) Uani 1 1 d . . . . .
C32 C 0.0767(2) 0.0224(5) 0.2080(2) 0.0338(12) Uani 1 1 d . . . . .
C33 C 0.0567(2) -0.0932(5) 0.2348(3) 0.0410(13) Uani 1 1 d . . . . .
H33A H 0.0307 -0.0732 0.2638 0.061 Uiso 1 1 calc R U . . .
H33B H 0.0918 -0.1372 0.2524 0.061 Uiso 1 1 calc R U . . .
H33C H 0.0349 -0.1437 0.2055 0.061 Uiso 1 1 calc R U . . .
C34 C 0.0518(2) 0.1326(5) 0.2181(2) 0.0332(12) Uani 1 1 d . . . . .
C35 C 0.0732(2) 0.2397(5) 0.1968(2) 0.0314(12) Uani 1 1 d . . . . .
C36 C 0.0906(2) 0.4766(5) 0.1241(2) 0.0307(12) Uani 1 1 d . . . . .
C37 C 0.0391(2) 0.4291(6) 0.0935(2) 0.0367(13) Uani 1 1 d . . . . .
C38 C -0.0067(3) 0.5029(7) 0.0708(3) 0.0445(16) Uani 1 1 d . . . . .
C39 C -0.0029(3) 0.6278(7) 0.0772(2) 0.0464(16) Uani 1 1 d . . . . .
C40 C -0.0528(3) 0.7100(8) 0.0517(3) 0.070(2) Uani 1 1 d . . . . .
H40A H -0.0696 0.7535 0.0822 0.105 Uiso 1 1 calc R U . . .
H40B H -0.0841 0.6616 0.0304 0.105 Uiso 1 1 calc R U . . .
H40C H -0.0369 0.7680 0.0261 0.105 Uiso 1 1 calc R U . . .
C41 C 0.0479(3) 0.6750(7) 0.1076(3) 0.0469(16) Uani 1 1 d . . . . .
C42 C 0.0941(3) 0.6004(5) 0.1309(2) 0.0387(13) Uani 1 1 d . . . . .
P3 P 0.19627(5) 0.41430(11) 0.31093(5) 0.0241(3) Uani 1 1 d . . . . .
C43 C 0.2174(2) 0.2623(4) 0.3348(2) 0.0247(10) Uani 1 1 d . . . . .
C44 C 0.1842(2) 0.1616(5) 0.3154(2) 0.0315(12) Uani 1 1 d . . . . .
C45 C 0.2039(3) 0.0461(5) 0.3285(3) 0.0377(13) Uani 1 1 d . . . . .
C46 C 0.2572(3) 0.0265(5) 0.3622(3) 0.0359(13) Uani 1 1 d . . . . .
C47 C 0.2913(2) 0.1258(5) 0.3815(2) 0.0335(12) Uani 1 1 d . . . . .
C48 C 0.2718(2) 0.2427(5) 0.3687(2) 0.0269(11) Uani 1 1 d . . . . .
C49 C 0.2781(3) -0.1006(6) 0.3762(3) 0.0547(17) Uani 1 1 d . . . . .
H49A H 0.2867 -0.1414 0.3414 0.082 Uiso 1 1 calc R U . . .
H49B H 0.2468 -0.1447 0.3929 0.082 Uiso 1 1 calc R U . . .
H49C H 0.3143 -0.0981 0.4033 0.082 Uiso 1 1 calc R U . . .
C50 C 0.2310(2) 0.5048(4) 0.3706(2) 0.0248(10) Uani 1 1 d . . . . .
C51 C 0.2849(2) 0.5631(5) 0.3657(2) 0.0306(12) Uani 1 1 d . . . . .
C52 C 0.3158(3) 0.6194(5) 0.4116(3) 0.0362(13) Uani 1 1 d . . . . .
C53 C 0.2952(2) 0.6212(5) 0.4645(2) 0.0332(12) Uani 1 1 d . . . . .
C54 C 0.3296(3) 0.6851(6) 0.5143(3) 0.0491(16) Uani 1 1 d . . . . .
H54A H 0.3714 0.6939 0.5074 0.074 Uiso 1 1 calc R U . . .
H54B H 0.3276 0.6378 0.5489 0.074 Uiso 1 1 calc R U . . .
H54C H 0.3122 0.7650 0.5188 0.074 Uiso 1 1 calc R U . . .
C55 C 0.2408(3) 0.5646(6) 0.4692(2) 0.0372(13) Uani 1 1 d . . . . .
C56 C 0.2093(3) 0.5062(5) 0.4235(2) 0.0328(12) Uani 1 1 d . . . . .
C57 C 0.1168(2) 0.4247(4) 0.31837(19) 0.0264(11) Uani 1 1 d . . . . .
C58 C 0.0825(3) 0.5086(6) 0.2858(2) 0.0373(13) Uani 1 1 d . . . . .
C59 C 0.0230(3) 0.5287(7) 0.2928(3) 0.0467(16) Uani 1 1 d . . . . .
C60 C -0.0041(2) 0.4647(6) 0.3329(2) 0.0421(14) Uani 1 1 d . . . . .
C61 C 0.0295(2) 0.3796(6) 0.3651(3) 0.0390(14) Uani 1 1 d . . . . .
C62 C 0.0893(2) 0.3601(5) 0.3581(2) 0.0326(12) Uani 1 1 d . . . . .
C63 C -0.0684(3) 0.4880(8) 0.3412(4) 0.070(2) Uani 1 1 d . . . . .
H63A H -0.0700 0.5415 0.3739 0.104 Uiso 1 1 calc R U . . .
H63B H -0.0880 0.4114 0.3481 0.104 Uiso 1 1 calc R U . . .
H63C H -0.0888 0.5262 0.3071 0.104 Uiso 1 1 calc R U . . .
N1 N 0.2177(3) 0.7161(5) 0.2356(2) 0.0585(17) Uani 1 1 d . . . . .
O1 O 0.2331(3) 0.6364(4) 0.2092(2) 0.0680(15) Uani 1 1 d . . . . .
O2 O 0.1798(3) 0.6968(7) 0.2706(4) 0.110(2) Uani 1 1 d . . . . .
O3 O 0.2135(4) 0.8197(6) 0.2266(4) 0.131(3) Uani 1 1 d . . . . .
N2 N 0.1055(2) 0.7502(5) 0.4496(2) 0.0509(14) Uani 1 1 d . . . . .
O4 O 0.0783(3) 0.6281(9) 0.5193(3) 0.127(3) Uani 1 1 d . . . . .
C64 C 0.0776(4) 0.6560(9) 0.4684(4) 0.076(3) Uani 1 1 d . . . . .
C65 C 0.1418(4) 0.8284(8) 0.4875(4) 0.072(2) Uani 1 1 d . . . . .
H65A H 0.1280 0.8255 0.5252 0.108 Uiso 1 1 calc R U . . .
H65B H 0.1386 0.9111 0.4730 0.108 Uiso 1 1 calc R U . . .
H65C H 0.1835 0.8019 0.4902 0.108 Uiso 1 1 calc R U . . .
C66 C 0.1056(4) 0.7673(9) 0.3897(3) 0.073(2) Uani 1 1 d . . . . .
H66A H 0.1458 0.7527 0.3794 0.110 Uiso 1 1 calc R U . . .
H66B H 0.0935 0.8503 0.3797 0.110 Uiso 1 1 calc R U . . .
H66C H 0.0774 0.7108 0.3692 0.110 Uiso 1 1 calc R U . . .
O1W O 0.0000 0.4059(13) 0.5000 0.065(4) Uani 0.5 2 d DS T P . .
H1W H -0.0320(13) 0.444(6) 0.4907 0.078 Uiso 0.5 1 d D U P . .
H2 H 0.424(2) 0.252(5) 0.181(2) 0.024(13) Uiso 1 1 d . . . . .
H3 H 0.436(3) 0.049(5) 0.169(2) 0.033(15) Uiso 1 1 d . . . . .
H5 H 0.276(2) -0.015(5) 0.219(2) 0.022(13) Uiso 1 1 d . . . . .
H6 H 0.276(3) 0.182(5) 0.247(3) 0.034(15) Uiso 1 1 d . . . . .
H9 H 0.386(3) 0.279(6) 0.311(3) 0.045(18) Uiso 1 1 d . . . . .
H10 H 0.449(3) 0.331(6) 0.379(3) 0.038(19) Uiso 1 1 d . . . . .
H13 H 0.455(3) 0.658(6) 0.332(3) 0.05(2) Uiso 1 1 d . . . . .
H14 H 0.387(2) 0.617(5) 0.259(2) 0.017(13) Uiso 1 1 d . . . . .
H16 H 0.4440(19) 0.463(5) 0.1805(19) 0.018(11) Uiso 1 1 d . . . . .
H17 H 0.481(3) 0.561(7) 0.102(3) 0.07(2) Uiso 1 1 d . . . . .
H20 H 0.300(3) 0.618(6) 0.032(3) 0.06(2) Uiso 1 1 d . . . . .
H21 H 0.270(3) 0.531(5) 0.116(2) 0.035(15) Uiso 1 1 d . . . . .
H23 H 0.251(3) 0.233(6) 0.110(3) 0.043(17) Uiso 1 1 d . . . . .
H24 H 0.307(2) 0.229(5) 0.031(2) 0.026(14) Uiso 1 1 d . . . . .
H27 H 0.186(2) 0.467(6) -0.047(2) 0.035(15) Uiso 1 1 d . . . . .
H28 H 0.137(2) 0.482(5) 0.029(2) 0.030(15) Uiso 1 1 d . . . . .
H30 H 0.177(3) 0.117(5) 0.123(3) 0.044(17) Uiso 1 1 d . . . . .
H31 H 0.141(3) -0.050(8) 0.168(3) 0.08(2) Uiso 1 1 d . . . . .
H34 H 0.022(3) 0.148(6) 0.242(3) 0.048(18) Uiso 1 1 d . . . . .
H35 H 0.057(2) 0.311(5) 0.203(2) 0.022(14) Uiso 1 1 d . . . . .
H37 H 0.031(3) 0.347(7) 0.089(3) 0.05(2) Uiso 1 1 d . . . . .
H38 H -0.040(3) 0.475(7) 0.052(3) 0.07(2) Uiso 1 1 d . . . . .
H41 H 0.053(3) 0.757(6) 0.111(3) 0.041(17) Uiso 1 1 d . . . . .
H42 H 0.131(3) 0.630(5) 0.150(2) 0.034(16) Uiso 1 1 d . . . . .
H44 H 0.150(3) 0.162(5) 0.295(2) 0.032(15) Uiso 1 1 d . . . . .
H45 H 0.179(3) -0.017(6) 0.314(3) 0.05(2) Uiso 1 1 d . . . . .
H47 H 0.329(2) 0.116(4) 0.405(2) 0.022(13) Uiso 1 1 d . . . . .
H48 H 0.294(3) 0.302(5) 0.381(2) 0.028(16) Uiso 1 1 d . . . . .
H51 H 0.295(3) 0.561(7) 0.329(3) 0.06(2) Uiso 1 1 d . . . . .
H52 H 0.354(4) 0.666(7) 0.403(3) 0.08(3) Uiso 1 1 d . . . . .
H55 H 0.227(2) 0.565(5) 0.510(2) 0.032(14) Uiso 1 1 d . . . . .
H56 H 0.175(3) 0.477(6) 0.433(3) 0.05(2) Uiso 1 1 d . . . . .
H58 H 0.099(2) 0.547(5) 0.260(2) 0.025(14) Uiso 1 1 d . . . . .
H59 H 0.000(3) 0.583(6) 0.268(3) 0.049(18) Uiso 1 1 d . . . . .
H61 H 0.014(3) 0.339(6) 0.395(3) 0.049(19) Uiso 1 1 d . . . . .
H62 H 0.111(3) 0.302(7) 0.374(3) 0.06(2) Uiso 1 1 d . . . . .
H64 H 0.053(4) 0.605(8) 0.433(4) 0.09(3) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 2.121(5) . ?
Cu1 P3 2.2958(13) . ?
Cu1 P1 2.3287(13) . ?
Cu1 P2 2.3337(13) . ?
P1 C15 1.827(5) . ?
P1 C1 1.831(5) . ?
P1 C8 1.834(4) . ?
C1 C2 1.389(7) . ?
C1 C6 1.395(7) . ?
C2 C3 1.375(8) . ?
C2 H2 0.96(5) . ?
C3 C4 1.387(9) . ?
C3 H3 0.92(6) . ?
C4 C5 1.398(9) . ?
C4 C7 1.501(9) . ?
C5 C6 1.392(8) . ?
C5 H5 0.94(5) . ?
C6 H6 0.93(6) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C14 1.388(8) . ?
C8 C9 1.395(8) . ?
C9 C10 1.397(8) . ?
C9 H9 0.91(7) . ?
C10 C11 1.373(9) . ?
C10 H10 0.78(6) . ?
C11 C13 1.382(9) . ?
C11 C12 1.523(9) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.377(8) . ?
C13 H13 0.84(7) . ?
C14 H14 0.87(5) . ?
C15 C21 1.386(7) . ?
C15 C16 1.405(7) . ?
C16 C17 1.383(8) . ?
C16 H16 0.96(5) . ?
C17 C18 1.390(8) . ?
C17 H17 1.04(7) . ?
C18 C20 1.393(8) . ?
C18 C19 1.514(8) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.394(8) . ?
C20 H20 1.09(7) . ?
C21 H21 1.01(6) . ?
P2 C36 1.832(5) . ?
P2 C29 1.838(5) . ?
P2 C22 1.844(5) . ?
C22 C23 1.385(8) . ?
C22 C28 1.397(8) . ?
C23 C24 1.395(8) . ?
C23 H23 0.97(6) . ?
C24 C25 1.376(8) . ?
C24 H24 1.07(5) . ?
C25 C27 1.391(9) . ?
C25 C26 1.500(8) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.392(7) . ?
C27 H27 0.92(6) . ?
C28 H28 0.93(6) . ?
C29 C30 1.389(8) . ?
C29 C35 1.394(7) . ?
C30 C31 1.388(8) . ?
C30 H30 1.07(6) . ?
C31 C32 1.389(8) . ?
C31 H31 0.90(9) . ?
C32 C34 1.378(8) . ?
C32 C33 1.522(8) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.400(8) . ?
C34 H34 0.95(6) . ?
C35 H35 0.89(5) . ?
C36 C42 1.383(8) . ?
C36 C37 1.398(7) . ?
C37 C38 1.377(8) . ?
C37 H37 0.93(7) . ?
C38 C39 1.395(10) . ?
C38 H38 0.88(7) . ?
C39 C41 1.384(10) . ?
C39 C40 1.517(8) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.394(8) . ?
C41 H41 0.92(6) . ?
C42 H42 0.96(6) . ?
P3 C43 1.824(5) . ?
P3 C57 1.825(5) . ?
P3 C50 1.835(5) . ?
C43 C44 1.392(7) . ?
C43 C48 1.402(7) . ?
C44 C45 1.379(8) . ?
C44 H44 0.87(6) . ?
C45 C46 1.381(8) . ?
C45 H45 0.94(7) . ?
C46 C47 1.390(8) . ?
C46 C49 1.511(8) . ?
C47 C48 1.390(7) . ?
C47 H47 0.97(5) . ?
C48 H48 0.86(6) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.392(7) . ?
C50 C56 1.398(7) . ?
C51 C52 1.374(8) . ?
C51 H51 0.94(7) . ?
C52 C53 1.389(8) . ?
C52 H52 1.04(8) . ?
C53 C55 1.394(8) . ?
C53 C54 1.511(8) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.387(8) . ?
C55 H55 1.05(6) . ?
C56 H56 0.90(6) . ?
C57 C58 1.385(7) . ?
C57 C62 1.385(7) . ?
C58 C59 1.390(8) . ?
C58 H58 0.87(6) . ?
C59 C60 1.382(9) . ?
C59 H59 0.96(7) . ?
C60 C61 1.383(9) . ?
C60 C63 1.508(8) . ?
C61 C62 1.396(8) . ?
C61 H61 0.93(7) . ?
C62 H62 0.87(8) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
N1 O1 1.159(7) . ?
N1 O3 1.170(8) . ?
N1 O2 1.277(9) . ?
N2 C64 1.323(10) . ?
N2 C65 1.433(9) . ?
N2 C66 1.434(9) . ?
O4 C64 1.243(10) . ?
C64 H64 1.11(9) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
O1W H1W 0.84(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 P3 109.61(14) . . ?
O1 Cu1 P1 94.87(17) . . ?
P3 Cu1 P1 114.45(5) . . ?
O1 Cu1 P2 105.42(16) . . ?
P3 Cu1 P2 114.37(5) . . ?
P1 Cu1 P2 115.68(5) . . ?
C15 P1 C1 105.4(2) . . ?
C15 P1 C8 101.8(2) . . ?
C1 P1 C8 101.4(2) . . ?
C15 P1 Cu1 114.13(17) . . ?
C1 P1 Cu1 114.17(16) . . ?
C8 P1 Cu1 118.16(15) . . ?
C2 C1 C6 117.7(5) . . ?
C2 C1 P1 124.1(4) . . ?
C6 C1 P1 118.1(4) . . ?
C3 C2 C1 121.5(6) . . ?
C3 C2 H2 117(3) . . ?
C1 C2 H2 121(3) . . ?
C2 C3 C4 121.7(6) . . ?
C2 C3 H3 121(4) . . ?
C4 C3 H3 117(4) . . ?
C3 C4 C5 117.0(5) . . ?
C3 C4 C7 121.3(6) . . ?
C5 C4 C7 121.7(7) . . ?
C6 C5 C4 121.6(6) . . ?
C6 C5 H5 118(3) . . ?
C4 C5 H5 121(3) . . ?
C5 C6 C1 120.4(5) . . ?
C5 C6 H6 115(4) . . ?
C1 C6 H6 114(4) . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C14 C8 C9 118.3(5) . . ?
C14 C8 P1 120.2(4) . . ?
C9 C8 P1 121.3(4) . . ?
C8 C9 C10 119.8(6) . . ?
C8 C9 H9 119(4) . . ?
C10 C9 H9 121(4) . . ?
C11 C10 C9 121.6(6) . . ?
C11 C10 H10 130(5) . . ?
C9 C10 H10 108(5) . . ?
C10 C11 C13 118.0(5) . . ?
C10 C11 C12 121.6(6) . . ?
C13 C11 C12 120.4(6) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C11 121.5(6) . . ?
C14 C13 H13 123(5) . . ?
C11 C13 H13 116(5) . . ?
C13 C14 C8 120.8(6) . . ?
C13 C14 H14 118(3) . . ?
C8 C14 H14 121(3) . . ?
C21 C15 C16 117.6(5) . . ?
C21 C15 P1 119.1(4) . . ?
C16 C15 P1 123.3(4) . . ?
C17 C16 C15 121.2(5) . . ?
C17 C16 H16 118(3) . . ?
C15 C16 H16 121(3) . . ?
C16 C17 C18 120.9(5) . . ?
C16 C17 H17 122(4) . . ?
C18 C17 H17 117(4) . . ?
C17 C18 C20 118.3(5) . . ?
C17 C18 C19 120.8(5) . . ?
C20 C18 C19 121.0(5) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 C21 120.8(5) . . ?
C18 C20 H20 123(4) . . ?
C21 C20 H20 116(4) . . ?
C15 C21 C20 121.1(5) . . ?
C15 C21 H21 119(3) . . ?
C20 C21 H21 120(3) . . ?
C36 P2 C29 102.8(2) . . ?
C36 P2 C22 101.1(2) . . ?
C29 P2 C22 106.7(2) . . ?
C36 P2 Cu1 119.14(17) . . ?
C29 P2 Cu1 111.88(16) . . ?
C22 P2 Cu1 113.77(16) . . ?
C23 C22 C28 117.3(5) . . ?
C23 C22 P2 120.3(4) . . ?
C28 C22 P2 121.8(4) . . ?
C22 C23 C24 121.3(5) . . ?
C22 C23 H23 122(4) . . ?
C24 C23 H23 116(4) . . ?
C25 C24 C23 121.5(6) . . ?
C25 C24 H24 118(3) . . ?
C23 C24 H24 120(3) . . ?
C24 C25 C27 117.6(5) . . ?
C24 C25 C26 121.4(6) . . ?
C27 C25 C26 121.0(6) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 C28 121.2(6) . . ?
C25 C27 H27 120(3) . . ?
C28 C27 H27 119(3) . . ?
C27 C28 C22 121.1(6) . . ?
C27 C28 H28 114(3) . . ?
C22 C28 H28 125(3) . . ?
C30 C29 C35 117.7(5) . . ?
C30 C29 P2 123.3(4) . . ?
C35 C29 P2 118.5(4) . . ?
C31 C30 C29 121.0(5) . . ?
C31 C30 H30 117(3) . . ?
C29 C30 H30 122(3) . . ?
C30 C31 C32 121.6(6) . . ?
C30 C31 H31 120(5) . . ?
C32 C31 H31 118(5) . . ?
C34 C32 C31 117.5(5) . . ?
C34 C32 C33 121.7(5) . . ?
C31 C32 C33 120.7(5) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 C35 121.5(5) . . ?
C32 C34 H34 127(4) . . ?
C35 C34 H34 111(4) . . ?
C29 C35 C34 120.6(5) . . ?
C29 C35 H35 118(3) . . ?
C34 C35 H35 122(3) . . ?
C42 C36 C37 117.9(5) . . ?
C42 C36 P2 120.0(4) . . ?
C37 C36 P2 121.7(4) . . ?
C38 C37 C36 121.2(6) . . ?
C38 C37 H37 114(4) . . ?
C36 C37 H37 125(4) . . ?
C37 C38 C39 121.0(6) . . ?
C37 C38 H38 123(5) . . ?
C39 C38 H38 116(5) . . ?
C41 C39 C38 117.9(6) . . ?
C41 C39 C40 120.8(7) . . ?
C38 C39 C40 121.3(6) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 C42 121.2(7) . . ?
C39 C41 H41 120(4) . . ?
C42 C41 H41 118(4) . . ?
C36 C42 C41 120.8(6) . . ?
C36 C42 H42 116(4) . . ?
C41 C42 H42 123(4) . . ?
C43 P3 C57 104.7(2) . . ?
C43 P3 C50 101.2(2) . . ?
C57 P3 C50 103.1(2) . . ?
C43 P3 Cu1 110.25(16) . . ?
C57 P3 Cu1 117.11(15) . . ?
C50 P3 Cu1 118.58(16) . . ?
C44 C43 C48 117.8(5) . . ?
C44 C43 P3 121.8(4) . . ?
C48 C43 P3 120.0(4) . . ?
C45 C44 C43 121.5(5) . . ?
C45 C44 H44 112(4) . . ?
C43 C44 H44 127(4) . . ?
C44 C45 C46 120.9(6) . . ?
C44 C45 H45 117(4) . . ?
C46 C45 H45 122(4) . . ?
C45 C46 C47 118.5(5) . . ?
C45 C46 C49 120.2(6) . . ?
C47 C46 C49 121.3(5) . . ?
C48 C47 C46 121.2(5) . . ?
C48 C47 H47 118(3) . . ?
C46 C47 H47 121(3) . . ?
C47 C48 C43 120.2(5) . . ?
C47 C48 H48 119(4) . . ?
C43 C48 H48 121(4) . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C51 C50 C56 118.1(5) . . ?
C51 C50 P3 119.2(4) . . ?
C56 C50 P3 122.3(4) . . ?
C52 C51 C50 120.8(5) . . ?
C52 C51 H51 126(4) . . ?
C50 C51 H51 113(4) . . ?
C51 C52 C53 122.0(5) . . ?
C51 C52 H52 115(4) . . ?
C53 C52 H52 123(4) . . ?
C52 C53 C55 117.2(5) . . ?
C52 C53 C54 121.1(5) . . ?
C55 C53 C54 121.7(5) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 C53 121.5(5) . . ?
C56 C55 H55 123(3) . . ?
C53 C55 H55 115(3) . . ?
C55 C56 C50 120.4(5) . . ?
C55 C56 H56 111(4) . . ?
C50 C56 H56 129(4) . . ?
C58 C57 C62 117.4(5) . . ?
C58 C57 P3 118.6(4) . . ?
C62 C57 P3 123.7(4) . . ?
C57 C58 C59 121.7(6) . . ?
C57 C58 H58 118(4) . . ?
C59 C58 H58 120(4) . . ?
C60 C59 C58 120.6(6) . . ?
C60 C59 H59 120(4) . . ?
C58 C59 H59 119(4) . . ?
C59 C60 C61 118.3(5) . . ?
C59 C60 C63 120.7(6) . . ?
C61 C60 C63 121.1(6) . . ?
C60 C61 C62 120.9(6) . . ?
C60 C61 H61 121(4) . . ?
C62 C61 H61 118(4) . . ?
C57 C62 C61 121.1(5) . . ?
C57 C62 H62 113(5) . . ?
C61 C62 H62 125(5) . . ?
C60 C63 H63A 109.5 . . ?
C60 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C60 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
O1 N1 O3 132.3(7) . . ?
O1 N1 O2 119.2(6) . . ?
O3 N1 O2 103.7(7) . . ?
N1 O1 Cu1 129.2(5) . . ?
C64 N2 C65 121.7(7) . . ?
C64 N2 C66 119.6(7) . . ?
C65 N2 C66 118.3(7) . . ?
O4 C64 N2 124.8(9) . . ?
O4 C64 H64 124(5) . . ?
N2 C64 H64 111(5) . . ?
N2 C65 H65A 109.5 . . ?
N2 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
N2 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
N2 C66 H66A 109.5 . . ?
N2 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
N2 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?

_refine_diff_density_max         0.971
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.063



_shelxl_version_number           2014/6



# start Validation Reply Form

_vrf_PLAT910_compound3           
;
PROBLEM: Missing FCF Reflection(s) Below Theta(Min)[Deg]=       3.22 Note   
  
RESPONSE:  This is probably due to instrument limitations
;


# end Validation Reply Form



