#------------------------------------------------------------------------------
#$Date: 2025-12-07 05:58:26 +0100 (Sun 07 de Dec de 2025) $
#$Revision: 304105 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/98/7719876.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7719876
loop_
_publ_author_name
'Yadav, Archana'
'Dewan, Sayari'
'Chaudhary, Kajal'
'Butcher, Ray J.'
'Singh, Ritika Gautam'
'Angamuthu, Raja'
_publ_section_title
;
 Hemiparetic koneramine NNP ligand comprising strategic hard and soft
 donors: transition metal complexes, CS₂ activation and
 therapeutic potential.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17471
_journal_page_last               17478
_journal_paper_doi               10.1039/d5dt02106e
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety
'2(C51 H45 Cu N3 P2), 2(B F4), 2.5[CH2Cl2], 1.5[CH2Cl2]'
_chemical_formula_sum            'C106 H98 B2 Cl8 Cu2 F8 N6 P4'
_chemical_formula_weight         2164.242
_chemical_name_systematic        13junb
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_atom_sites_solution_primary     dual
_audit_creation_date             2024-07-24
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2025-07-14 deposited with the CCDC.	2025-11-10 downloaded from the CCDC.
;
_cell_angle_alpha                101.962(3)
_cell_angle_beta                 103.969(2)
_cell_angle_gamma                98.689(2)
_cell_formula_units_Z            2
_cell_length_a                   13.501(1)
_cell_length_b                   15.6110(11)
_cell_length_c                   25.256(2)
_cell_measurement_reflns_used    9056
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      2.59
_cell_volume                     4938.8(6)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.9983
_diffrn_measured_fraction_theta_max 0.9976
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_unetI/netI     0.0523
_diffrn_reflns_Laue_measured_fraction_full 0.9983
_diffrn_reflns_Laue_measured_fraction_max 0.9976
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            107944
_diffrn_reflns_point_group_measured_fraction_full 0.9983
_diffrn_reflns_point_group_measured_fraction_max 0.9976
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.90
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_voltage           0.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.779
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6936
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1060 before and 0.0627 after correction.
The Ratio of minimum to maximum transmission is 0.9301.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic whiteish colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_description       needle
_exptl_crystal_F_000             2229.808
_exptl_crystal_preparation       dcm/hexane
_exptl_crystal_recrystallization_method 'slow diffusion'
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.6611
_refine_diff_density_min         -0.6863
_refine_diff_density_rms         0.1109
_refine_ls_d_res_high            0.7490
_refine_ls_d_res_low             10.6998
_refine_ls_goodness_of_fit_ref   1.0758
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    174
_refine_ls_number_parameters     1117
_refine_ls_number_reflns         24521
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0758
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0468
_refine_ls_shift/su_max          -0.0003
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0572P)²+3.7155P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1178
_refine_ls_wR_factor_ref         0.1371
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              17
_reflns_limit_h_min              -18
_reflns_limit_k_max              20
_reflns_limit_k_min              -20
_reflns_limit_l_max              33
_reflns_limit_l_min              0
_reflns_number_gt                17885
_reflns_number_total             24521
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d5dt02106e2.cif
_cod_data_source_block           13junb
_cod_depositor_comments
'Adding full bibliography for 7719863--7719876.cif.'
_cod_original_cell_volume        4938.9(7)
_cod_database_code               7719876
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C6(H6), C6'(H6')
2.b Secondary CH2 refined with riding coordinates:
 C14(H14a,H14b), C7(H7a,H7b), C15(H15a,H15b), C15'(H15c,H15d), C14'(H14c,H14d),
  C7'(H7'a,H7'b)
2.c Aromatic/amide H refined with riding coordinates:
 C30(H30), C4(H4), C29'(H29'), C29(H29), C21(H21), C30'(H30'), C27(H27),
 C11(H11), C41(H41), C39(H39), C12(H12), C9'(H9'), C10'(H10'), C31(H31),
 C17'(H17'), C35(H35), C39'(H39'), C23(H23), C47'(H47'), C33(H33), C50'(H50'),
 C51'(H51'), C49(H49), C9(H9), C18'(H18'), C1(H1), C26(H26), C45'(H45'),
 C17(H17), C18(H18), C45(H45), C20(H20), C49'(H49'), C47(H47), C3(H3), C10(H10),
  C35'(H35'), C42(H42), C51(H51), C48(H48), C48'(H48'), C19(H19), C27'(H27'),
 C21'(H21'), C38(H38), C44'(H44'), C11'(H11'), C25(H25), C20'(H20'), C2(H2),
 C37'(H37'), C36(H36), C19'(H19'), C37(H37), C12'(H12'), C31'(H31'), C41'(H41'),
  C38'(H38'), C50(H50), C24(H24), C26'(H26'), C36'(H36'), C32(H32), C4'(H4'),
 C2'(H2'), C43(H43), C3'(H3'), C1'(H1'), C43'(H43'), C33'(H33'), C42'(H42'),
 C44(H44), C25'(H25'), C23'(H23'), C32'(H32'), C24'(H24')
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
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_refinement_flags_posn
Cu1 Cu 0.10785(2) 0.500859(18) 0.678068(12) 0.01575(7) Uani 1.000000 .
Cu1' Cu 0.64414(2) 0.973082(19) 0.779521(12) 0.01817(7) Uani 1.000000 .
P5 P 0.23342(5) 0.43234(4) 0.71306(3) 0.01676(12) Uani 1.000000 .
P3 P -0.05179(5) 0.47560(4) 0.69128(3) 0.01617(12) Uani 1.000000 .
P3' P 0.52303(5) 1.04613(4) 0.74523(3) 0.01884(13) Uani 1.000000 .
P5' P 0.79986(5) 0.98042(4) 0.76066(3) 0.01994(13) Uani 1.000000 .
F4' F 0.26131(14) 0.86116(11) 0.90965(7) 0.0371(4) Uani 1.000000 .
F3' F 0.20946(15) 0.72016(12) 0.85207(8) 0.0442(5) Uani 1.000000 .
F2 F 0.45681(17) 0.61539(13) 0.55947(8) 0.0476(5) Uani 1.000000 .
F3 F 0.38302(16) 0.73132(14) 0.54277(9) 0.0528(5) Uani 1.000000 .
N4 N 0.15046(16) 0.74454(13) 0.63238(9) 0.0195(4) Uani 1.000000 .
F1' F 0.35095(17) 0.81480(14) 0.84852(9) 0.0544(5) Uani 1.000000 .
N2 N 0.12256(15) 0.64145(13) 0.68429(8) 0.0164(4) Uani 1.000000 .
F2' F 0.35807(17) 0.75843(14) 0.92530(9) 0.0578(6) Uani 1.000000 .
F4 F 0.40939(17) 0.70381(15) 0.62885(8) 0.0564(6) Uani 1.000000 .
N1 N 0.11260(15) 0.49856(13) 0.59516(8) 0.0173(4) Uani 1.000000 .
N4' N 0.59499(17) 0.75259(13) 0.84907(9) 0.0210(4) Uani 1.000000 .
N2' N 0.61870(15) 0.83692(13) 0.78463(8) 0.0167(4) Uani 1.000000 .
F1 F 0.54803(16) 0.75679(16) 0.60091(11) 0.0694(7) Uani 1.000000 .
N1' N 0.65701(18) 0.99555(14) 0.86595(9) 0.0226(5) Uani 1.000000 .
C16 C 0.12385(19) 0.79403(15) 0.59397(10) 0.0184(5) Uani 1.000000 .
C6 C 0.09919(18) 0.65291(15) 0.62612(10) 0.0152(4) Uani 1.000000 .
H6 H 0.02363(18) 0.64657(15) 0.61131(10) 0.0182(5) Uiso 1.000000 R
C30 C -0.1545(2) 0.53120(17) 0.83324(11) 0.0252(6) Uani 1.000000 .
H30 H -0.2107(2) 0.55174(17) 0.84278(11) 0.0302(7) Uiso 1.000000 R
C5 C 0.13482(18) 0.58212(16) 0.58805(10) 0.0168(5) Uani 1.000000 .
C28 C -0.06423(18) 0.48887(15) 0.76288(10) 0.0171(5) Uani 1.000000 .
C14 C 0.23083(18) 0.69701(16) 0.71060(10) 0.0185(5) Uani 1.000000 .
H14a H 0.24472(18) 0.71680(16) 0.75121(10) 0.0222(6) Uiso 1.000000 R
H14b H 0.28211(18) 0.66297(16) 0.70228(10) 0.0222(6) Uiso 1.000000 R
C22 C -0.13704(19) 0.36766(16) 0.65160(10) 0.0187(5) Uani 1.000000 .
C4 C 0.1828(2) 0.60139(17) 0.54812(11) 0.0225(5) Uani 1.000000 .
H4 H 0.1991(2) 0.65993(17) 0.54514(11) 0.0270(6) Uiso 1.000000 R
C29' C 0.9092(2) 0.95213(16) 0.67838(11) 0.0226(5) Uani 1.000000 .
H29' H 0.9678(2) 0.95728(16) 0.70814(11) 0.0272(6) Uiso 1.000000 R
C16' C 0.6384(2) 0.70030(16) 0.88250(10) 0.0210(5) Uani 1.000000 .
C29 C -0.1483(2) 0.51837(17) 0.77796(11) 0.0230(5) Uani 1.000000 .
H29 H -0.2011(2) 0.52968(17) 0.75072(11) 0.0276(6) Uiso 1.000000 R
C21 C 0.1873(2) 0.87725(16) 0.59980(12) 0.0224(5) Uani 1.000000 .
H21 H 0.2466(2) 0.89981(16) 0.63035(12) 0.0269(6) Uiso 1.000000 R
C30' C 0.9171(2) 0.93552(17) 0.62351(12) 0.0268(6) Uani 1.000000 .
H30' H 0.9808(2) 0.93005(17) 0.61657(12) 0.0321(7) Uiso 1.000000 R
C8 C -0.06370(19) 0.64940(16) 0.68145(10) 0.0192(5) Uani 1.000000 .
C27 C -0.1916(2) 0.31174(18) 0.67624(12) 0.0280(6) Uani 1.000000 .
H27 H -0.1901(2) 0.33117(18) 0.71386(12) 0.0336(7) Uiso 1.000000 R
C11 C -0.2729(2) 0.60229(19) 0.61557(11) 0.0257(6) Uani 1.000000 .
H11 H -0.3421(2) 0.58651(19) 0.59361(11) 0.0309(7) Uiso 1.000000 R
C7 C 0.05008(19) 0.67949(16) 0.71512(10) 0.0186(5) Uani 1.000000 .
H7a H 0.05917(19) 0.66152(16) 0.75022(10) 0.0224(6) Uiso 1.000000 R
H7b H 0.06914(19) 0.74438(16) 0.72441(10) 0.0224(6) Uiso 1.000000 R
C41 C 0.2797(2) 0.51673(18) 0.82590(11) 0.0247(5) Uani 1.000000 .
H41 H 0.2744(2) 0.56773(18) 0.81274(11) 0.0296(7) Uiso 1.000000 R
C39 C 0.4489(2) 0.43346(18) 0.74007(12) 0.0261(6) Uani 1.000000 .
H39 H 0.4361(2) 0.39884(18) 0.76452(12) 0.0313(7) Uiso 1.000000 R
C15 C 0.23463(19) 0.77739(16) 0.68447(10) 0.0201(5) Uani 1.000000 .
H15a H 0.30132(19) 0.79335(16) 0.67706(10) 0.0242(6) Uiso 1.000000 R
H15b H 0.22242(19) 0.82907(16) 0.70888(10) 0.0242(6) Uiso 1.000000 R
C12 C -0.2228(2) 0.53715(17) 0.63356(11) 0.0218(5) Uani 1.000000 .
H12 H -0.2591(2) 0.47793(17) 0.62332(11) 0.0262(6) Uiso 1.000000 R
C9' C 0.8393(2) 0.74204(18) 0.79699(11) 0.0238(5) Uani 1.000000 .
H9' H 0.7973(2) 0.68635(18) 0.79207(11) 0.0285(6) Uiso 1.000000 R
C40 C 0.26050(19) 0.43324(17) 0.78737(11) 0.0205(5) Uani 1.000000 .
C22' C 0.8951(2) 1.08397(18) 0.79948(12) 0.0253(6) Uani 1.000000 .
C8' C 0.79391(19) 0.80785(17) 0.77760(10) 0.0195(5) Uani 1.000000 .
C34' C 0.5779(2) 1.16497(16) 0.78054(11) 0.0218(5) Uani 1.000000 .
C10' C 0.9456(2) 0.75676(19) 0.82356(11) 0.0277(6) Uani 1.000000 .
H10' H 0.9742(2) 0.71121(19) 0.83570(11) 0.0333(7) Uiso 1.000000 R
C31 C -0.0771(2) 0.51334(18) 0.87389(11) 0.0268(6) Uani 1.000000 .
H31 H -0.0803(2) 0.52249(18) 0.91097(11) 0.0322(7) Uiso 1.000000 R
C17' C 0.5833(2) 0.61365(17) 0.87757(12) 0.0255(6) Uani 1.000000 .
H17' H 0.5183(2) 0.59120(17) 0.85123(12) 0.0306(7) Uiso 1.000000 R
C35 C 0.3864(2) 0.51337(17) 0.67115(11) 0.0226(5) Uani 1.000000 .
H35 H 0.3320(2) 0.53174(17) 0.64909(11) 0.0271(6) Uiso 1.000000 R
C39' C 0.5243(2) 1.22009(18) 0.80789(12) 0.0275(6) Uani 1.000000 .
H39' H 0.4551(2) 1.19840(18) 0.80603(12) 0.0331(7) Uiso 1.000000 R
C23 C -0.1407(2) 0.33713(17) 0.59502(11) 0.0222(5) Uani 1.000000 .
H23 H -0.1032(2) 0.37343(17) 0.57850(11) 0.0267(6) Uiso 1.000000 R
C40' C 0.4901(2) 1.04046(18) 0.67007(11) 0.0231(5) Uani 1.000000 .
C47' C 0.3131(2) 1.06132(19) 0.72870(12) 0.0276(6) Uani 1.000000 .
H47' H 0.3191(2) 1.08116(19) 0.69712(12) 0.0331(7) Uiso 1.000000 R
C33 C 0.0117(2) 0.47001(19) 0.80388(12) 0.0280(6) Uani 1.000000 .
H33 H 0.0679(2) 0.44927(19) 0.79447(12) 0.0336(7) Uiso 1.000000 R
C50' C 0.2922(2) 0.9980(2) 0.82081(13) 0.0328(6) Uani 1.000000 .
H50' H 0.2846(2) 0.9756(2) 0.85131(13) 0.0393(8) Uiso 1.000000 R
C5' C 0.6362(2) 0.91919(16) 0.88207(10) 0.0215(5) Uani 1.000000 .
C28' C 0.8141(2) 0.96119(16) 0.68931(11) 0.0210(5) Uani 1.000000 .
C46 C 0.19017(19) 0.31341(16) 0.67641(10) 0.0187(5) Uani 1.000000 .
C51' C 0.3835(2) 0.99851(17) 0.80483(11) 0.0249(5) Uani 1.000000 .
H51' H 0.4372(2) 0.97673(17) 0.82484(11) 0.0299(7) Uiso 1.000000 R
C49 C 0.1108(2) 0.13395(17) 0.61886(11) 0.0261(6) Uani 1.000000 .
H49 H 0.0849(2) 0.07383(17) 0.60004(11) 0.0313(7) Uiso 1.000000 R
C9 C -0.1153(2) 0.71290(17) 0.66293(11) 0.0232(5) Uani 1.000000 .
H9 H -0.0795(2) 0.77218(17) 0.67244(11) 0.0279(6) Uiso 1.000000 R
C18' C 0.6253(3) 0.56158(18) 0.91162(12) 0.0306(6) Uani 1.000000 .
H18' H 0.5879(3) 0.50442(18) 0.90782(12) 0.0368(8) Uiso 1.000000 R
C1 C 0.1351(2) 0.43195(16) 0.55998(10) 0.0215(5) Uani 1.000000 .
H1 H 0.1194(2) 0.37400(16) 0.56405(10) 0.0258(6) Uiso 1.000000 R
C26 C -0.2483(2) 0.2269(2) 0.64466(13) 0.0363(7) Uani 1.000000 .
H26 H -0.2835(2) 0.1894(2) 0.66145(13) 0.0436(8) Uiso 1.000000 R
C45' C 0.4641(2) 0.95508(19) 0.63250(11) 0.0266(6) Uani 1.000000 .
H45' H 0.4651(2) 0.90458(19) 0.64656(11) 0.0319(7) Uiso 1.000000 R
C17 C 0.0342(2) 0.76298(16) 0.54729(10) 0.0212(5) Uani 1.000000 .
H17 H -0.0088(2) 0.70767(16) 0.54211(10) 0.0254(6) Uiso 1.000000 R
C18 C 0.0094(2) 0.81369(17) 0.50918(11) 0.0241(5) Uani 1.000000 .
H18 H -0.0510(2) 0.79274(17) 0.47914(11) 0.0289(6) Uiso 1.000000 R
C45 C 0.2670(2) 0.35701(18) 0.80761(12) 0.0264(6) Uani 1.000000 .
H45 H 0.2540(2) 0.30110(18) 0.78251(12) 0.0316(7) Uiso 1.000000 R
C20 C 0.1621(2) 0.92606(17) 0.56036(12) 0.0258(6) Uani 1.000000 .
H20 H 0.2059(2) 0.98053(17) 0.56451(12) 0.0309(7) Uiso 1.000000 R
C49' C 0.2125(2) 1.0307(2) 0.79135(14) 0.0386(7) Uani 1.000000 .
H49' H 0.1521(2) 1.0318(2) 0.80278(14) 0.0463(9) Uiso 1.000000 R
C6' C 0.65296(19) 0.83614(15) 0.84468(10) 0.0177(5) Uani 1.000000 .
H6' H 0.72759(19) 0.83550(15) 0.85487(10) 0.0213(6) Uiso 1.000000 R
C15' C 0.5056(2) 0.71435(17) 0.79897(11) 0.0229(5) Uani 1.000000 .
H15c H 0.4411(2) 0.70249(17) 0.80920(11) 0.0275(6) Uiso 1.000000 R
H15d H 0.5148(2) 0.65931(17) 0.77643(11) 0.0275(6) Uiso 1.000000 R
C47 C 0.2505(2) 0.26494(17) 0.64909(11) 0.0231(5) Uani 1.000000 .
H47 H 0.3173(2) 0.29239(17) 0.65007(11) 0.0277(6) Uiso 1.000000 R
C46' C 0.3955(2) 1.03147(16) 0.75897(11) 0.0207(5) Uani 1.000000 .
C3 C 0.2064(2) 0.53164(19) 0.51248(11) 0.0269(6) Uani 1.000000 .
H3 H 0.2391(2) 0.54286(19) 0.48540(11) 0.0323(7) Uiso 1.000000 R
C14' C 0.50666(19) 0.78842(16) 0.76753(11) 0.0205(5) Uani 1.000000 .
H14c H 0.48186(19) 0.76300(16) 0.72706(11) 0.0246(6) Uiso 1.000000 R
H14d H 0.46279(19) 0.82868(16) 0.77840(11) 0.0246(6) Uiso 1.000000 R
C10 C -0.2191(2) 0.69038(19) 0.63060(11) 0.0273(6) Uani 1.000000 .
H10 H -0.2521(2) 0.73430(19) 0.61915(11) 0.0328(7) Uiso 1.000000 R
C35' C 0.6817(2) 1.19916(18) 0.78367(12) 0.0276(6) Uani 1.000000 .
H35' H 0.7181(2) 1.16326(18) 0.76499(12) 0.0332(7) Uiso 1.000000 R
C13 C -0.11918(19) 0.55947(16) 0.66662(10) 0.0186(5) Uani 1.000000 .
C42 C 0.3066(2) 0.5240(2) 0.88334(12) 0.0312(6) Uani 1.000000 .
H42 H 0.3200(2) 0.5798(2) 0.90867(12) 0.0374(7) Uiso 1.000000 R
C51 C 0.0896(2) 0.27091(16) 0.67377(11) 0.0217(5) Uani 1.000000 .
H51 H 0.0487(2) 0.30301(16) 0.69144(11) 0.0260(6) Uiso 1.000000 R
C48 C 0.2100(2) 0.17517(17) 0.62034(12) 0.0271(6) Uani 1.000000 .
H48 H 0.2499(2) 0.14281(17) 0.60204(12) 0.0325(7) Uiso 1.000000 R
C48' C 0.2219(2) 1.0620(2) 0.74489(13) 0.0359(7) Uani 1.000000 .
H48' H 0.1678(2) 1.0831(2) 0.72479(13) 0.0431(8) Uiso 1.000000 R
C19 C 0.0737(2) 0.89589(17) 0.51511(12) 0.0260(6) Uani 1.000000 .
H19 H 0.0574(2) 0.92961(17) 0.48913(12) 0.0313(7) Uiso 1.000000 R
C7' C 0.67743(19) 0.78527(16) 0.75028(10) 0.0191(5) Uani 1.000000 .
H7'a H 0.66372(19) 0.79782(16) 0.71346(10) 0.0229(6) Uiso 1.000000 R
H7'b H 0.65164(19) 0.72167(16) 0.74473(10) 0.0229(6) Uiso 1.000000 R
C27' C 0.9448(2) 1.14054(18) 0.77376(13) 0.0304(6) Uani 1.000000 .
H27' H 0.9324(2) 1.12502(18) 0.73479(13) 0.0365(7) Uiso 1.000000 R
C34 C 0.36642(19) 0.46172(16) 0.70754(10) 0.0194(5) Uani 1.000000 .
C21' C 0.7350(2) 0.73218(18) 0.92349(11) 0.0267(6) Uani 1.000000 .
H21' H 0.7720(2) 0.78995(18) 0.92850(11) 0.0320(7) Uiso 1.000000 R
C38 C 0.5497(2) 0.4570(2) 0.73587(13) 0.0346(7) Uani 1.000000 .
H38 H 0.6043(2) 0.4381(2) 0.75732(13) 0.0415(8) Uiso 1.000000 R
C44' C 0.4370(2) 0.9453(2) 0.57451(12) 0.0345(7) Uani 1.000000 .
H44' H 0.4197(2) 0.8886(2) 0.54981(12) 0.0415(8) Uiso 1.000000 R
C11' C 1.0084(2) 0.8397(2) 0.83174(12) 0.0312(6) Uani 1.000000 .
H11' H 1.0796(2) 0.8504(2) 0.84929(12) 0.0375(8) Uiso 1.000000 R
C25 C -0.2526(2) 0.19822(18) 0.58838(13) 0.0317(6) Uani 1.000000 .
H25 H -0.2912(2) 0.14172(18) 0.56736(13) 0.0380(8) Uiso 1.000000 R
C20' C 0.7763(2) 0.6782(2) 0.95685(12) 0.0327(6) Uani 1.000000 .
H20' H 0.8414(2) 0.6998(2) 0.98322(12) 0.0392(8) Uiso 1.000000 R
C2 C 0.1807(2) 0.44558(18) 0.51788(11) 0.0251(6) Uani 1.000000 .
H2 H 0.1936(2) 0.39759(18) 0.49375(11) 0.0301(7) Uiso 1.000000 R
C37' C 0.6759(2) 1.33976(18) 0.84165(13) 0.0344(7) Uani 1.000000 .
H37' H 0.7088(2) 1.39789(18) 0.86248(13) 0.0412(8) Uiso 1.000000 R
C36 C 0.4877(2) 0.5377(2) 0.66757(12) 0.0301(6) Uani 1.000000 .
H36 H 0.5012(2) 0.5733(2) 0.64374(12) 0.0361(7) Uiso 1.000000 R
C19' C 0.7220(3) 0.5931(2) 0.95131(13) 0.0341(7) Uani 1.000000 .
H19' H 0.7498(3) 0.5575(2) 0.97382(13) 0.0409(8) Uiso 1.000000 R
C37 C 0.5682(2) 0.5088(2) 0.69963(13) 0.0344(7) Uani 1.000000 .
H37 H 0.6356(2) 0.5244(2) 0.69674(13) 0.0413(8) Uiso 1.000000 R
C12' C 0.9638(2) 0.9067(2) 0.81349(12) 0.0287(6) Uani 1.000000 .
H12' H 1.0060(2) 0.9628(2) 0.81981(12) 0.0344(7) Uiso 1.000000 R
C31' C 0.8299(3) 0.9272(2) 0.57930(12) 0.0335(7) Uani 1.000000 .
H31' H 0.8352(3) 0.9169(2) 0.54257(12) 0.0402(8) Uiso 1.000000 R
C41' C 0.4894(2) 1.1160(2) 0.64883(13) 0.0310(6) Uani 1.000000 .
H41' H 0.5067(2) 1.1730(2) 0.67318(13) 0.0372(8) Uiso 1.000000 R
C38' C 0.5731(3) 1.30738(19) 0.83801(13) 0.0343(7) Uani 1.000000 .
H38' H 0.5363(3) 1.34413(19) 0.85580(13) 0.0411(8) Uiso 1.000000 R
C50 C 0.0499(2) 0.18145(17) 0.64516(11) 0.0246(5) Uani 1.000000 .
H50 H -0.0171(2) 0.15376(17) 0.64369(11) 0.0295(7) Uiso 1.000000 R
C24 C -0.1992(2) 0.25366(18) 0.56309(12) 0.0276(6) Uani 1.000000 .
H24 H -0.2028(2) 0.23482(18) 0.52512(12) 0.0331(7) Uiso 1.000000 R
C13' C 0.8581(2) 0.89237(17) 0.78607(11) 0.0213(5) Uani 1.000000 .
C26' C 1.0132(3) 1.2206(2) 0.80599(15) 0.0458(9) Uani 1.000000 .
H26' H 1.0473(3) 1.2574(2) 0.78842(15) 0.0549(10) Uiso 1.000000 R
C36' C 0.7305(2) 1.28567(18) 0.81422(13) 0.0329(7) Uani 1.000000 .
H36' H 0.7998(2) 1.30763(18) 0.81642(13) 0.0395(8) Uiso 1.000000 R
C32 C 0.0053(2) 0.4816(2) 0.85867(12) 0.0338(7) Uani 1.000000 .
H32 H 0.0567(2) 0.4680(2) 0.88557(12) 0.0405(8) Uiso 1.000000 R
C4' C 0.6113(3) 0.91838(19) 0.93202(12) 0.0321(7) Uani 1.000000 .
H4' H 0.5946(3) 0.86456(19) 0.94146(12) 0.0385(8) Uiso 1.000000 R
C2' C 0.6345(3) 1.0772(2) 0.95225(13) 0.0385(7) Uani 1.000000 .
H2' H 0.6360(3) 1.1320(2) 0.97583(13) 0.0462(9) Uiso 1.000000 R
C43 C 0.3133(2) 0.4481(2) 0.90297(12) 0.0350(7) Uani 1.000000 .
H43 H 0.3315(2) 0.4530(2) 0.94159(12) 0.0421(8) Uiso 1.000000 R
C3' C 0.6114(3) 0.9987(2) 0.96777(13) 0.0406(8) Uani 1.000000 .
H3' H 0.5960(3) 0.9997(2) 1.00182(13) 0.0487(9) Uiso 1.000000 R
C1' C 0.6554(2) 1.07302(18) 0.90120(12) 0.0312(6) Uani 1.000000 .
H1' H 0.6690(2) 1.12605(18) 0.89041(12) 0.0374(8) Uiso 1.000000 R
C43' C 0.4360(2) 1.0202(2) 0.55413(13) 0.0376(7) Uani 1.000000 .
H43' H 0.4175(2) 1.0137(2) 0.51534(13) 0.0451(9) Uiso 1.000000 R
C33' C 0.7271(2) 0.9517(2) 0.64424(12) 0.0326(6) Uani 1.000000 .
H33' H 0.6632(2) 0.9572(2) 0.65085(12) 0.0391(8) Uiso 1.000000 R
C42' C 0.4619(2) 1.1049(2) 0.58987(14) 0.0387(7) Uani 1.000000 .
H42' H 0.4612(2) 1.1548(2) 0.57514(14) 0.0464(9) Uiso 1.000000 R
C44 C 0.2932(2) 0.3649(2) 0.86559(13) 0.0354(7) Uani 1.000000 .
H44 H 0.2971(2) 0.3141(2) 0.87913(13) 0.0425(8) Uiso 1.000000 R
C25' C 1.0305(3) 1.2455(2) 0.86328(15) 0.0477(9) Uani 1.000000 .
H25' H 1.0765(3) 1.2988(2) 0.88460(15) 0.0572(11) Uiso 1.000000 R
C23' C 0.9124(3) 1.1110(2) 0.85760(13) 0.0438(8) Uani 1.000000 .
H23' H 0.8785(3) 1.0748(2) 0.87556(13) 0.0526(10) Uiso 1.000000 R
B1' B 0.2954(3) 0.7884(2) 0.88398(14) 0.0291(7) Uani 1.000000 .
C32' C 0.7349(3) 0.9340(2) 0.58938(13) 0.0405(8) Uani 1.000000 .
H32' H 0.6761(3) 0.9267(2) 0.55935(13) 0.0486(9) Uiso 1.000000 R
C24' C 0.9794(3) 1.1910(2) 0.88901(15) 0.0524(10) Uani 1.000000 .
H24' H 0.9900(3) 1.2081(2) 0.92782(15) 0.0628(12) Uiso 1.000000 R
B1 B 0.4499(3) 0.7035(3) 0.58241(17) 0.0402(8) Uani 1.000000 .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
B 0.00156 0.00068 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.19320 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
brennan
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
brennan
Cu 0.32831 1.27084 13.33800 7.16760 5.61580 1.67350 3.58280 0.24700 11.39660
64.81260 1.19100 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
brennan
F 0.01756 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.27760 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
brennan
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
brennan
N 0.00612 0.00332 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
brennan
P 0.10265 0.09519 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11490 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
brennan
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 P5 122.62(2) . . ?
N2 Cu1 P5 126.82(6) . . ?
N2 Cu1 P3 97.01(6) . . ?
N1 Cu1 P5 105.99(6) . . ?
N1 Cu1 P3 116.28(6) . . ?
N1 Cu1 N2 81.88(7) . . ?
P5' Cu1' P3' 124.25(3) . . ?
N2' Cu1' P3' 126.90(6) . . ?
N2' Cu1' P5' 97.91(6) . . ?
N1' Cu1' P3' 105.73(6) . . ?
N1' Cu1' P5' 113.06(7) . . ?
N1' Cu1' N2' 81.30(8) . . ?
C40 P5 Cu1 117.57(8) . . ?
C46 P5 Cu1 107.00(8) . . ?
C46 P5 C40 103.94(11) . . ?
C34 P5 Cu1 121.82(8) . . ?
C34 P5 C40 100.49(11) . . ?
C34 P5 C46 104.02(11) . . ?
C28 P3 Cu1 119.57(8) . . ?
C22 P3 Cu1 116.02(8) . . ?
C22 P3 C28 104.57(11) . . ?
C13 P3 Cu1 107.18(8) . . ?
C13 P3 C28 102.64(11) . . ?
C13 P3 C22 105.23(11) . . ?
C34' P3' Cu1' 105.41(9) . . ?
C40' P3' Cu1' 117.99(9) . . ?
C40' P3' C34' 105.09(12) . . ?
C46' P3' Cu1' 121.67(8) . . ?
C46' P3' C34' 101.44(11) . . ?
C46' P3' C40' 102.96(12) . . ?
C22' P5' Cu1' 113.93(9) . . ?
C28' P5' Cu1' 123.43(9) . . ?
C28' P5' C22' 104.14(12) . . ?
C13' P5' Cu1' 107.24(8) . . ?
C13' P5' C22' 104.30(12) . . ?
C13' P5' C28' 101.66(11) . . ?
C6 N4 C16 124.8(2) . . ?
C15 N4 C16 124.12(19) . . ?
C15 N4 C6 111.12(19) . . ?
C6 N2 Cu1 107.30(13) . . ?
C14 N2 Cu1 115.29(14) . . ?
C14 N2 C6 102.31(17) . . ?
C7 N2 Cu1 111.14(14) . . ?
C7 N2 C6 111.30(18) . . ?
C7 N2 C14 109.17(18) . . ?
C5 N1 Cu1 111.80(15) . . ?
C1 N1 Cu1 125.42(17) . . ?
C1 N1 C5 117.5(2) . . ?
C6' N4' C16' 123.4(2) . . ?
C15' N4' C16' 121.8(2) . . ?
C15' N4' C6' 110.28(19) . . ?
C6' N2' Cu1' 108.27(14) . . ?
C14' N2' Cu1' 115.69(14) . . ?
C14' N2' C6' 101.87(18) . . ?
C7' N2' Cu1' 109.72(14) . . ?
C7' N2' C6' 111.71(18) . . ?
C7' N2' C14' 109.40(18) . . ?
C5' N1' Cu1' 113.06(16) . . ?
C1' N1' Cu1' 126.74(18) . . ?
C1' N1' C5' 117.6(2) . . ?
C21 C16 N4 120.3(2) . . ?
C17 C16 N4 121.9(2) . . ?
C17 C16 C21 117.7(2) . . ?
N2 C6 N4 104.61(18) . . ?
H6 C6 N4 108.90(13) . . ?
H6 C6 N2 108.90(12) . . ?
C5 C6 N4 114.74(19) . . ?
C5 C6 N2 110.61(18) . . ?
C5 C6 H6 108.90(12) . . ?
C29 C30 H30 120.04(16) . . ?
C31 C30 H30 120.04(16) . . ?
C31 C30 C29 119.9(2) . . ?
C6 C5 N1 114.7(2) . . ?
C4 C5 N1 122.8(2) . . ?
C4 C5 C6 122.5(2) . . ?
C29 C28 P3 121.86(19) . . ?
C33 C28 P3 119.86(19) . . ?
C33 C28 C29 118.3(2) . . ?
H14a C14 N2 110.65(12) . . ?
H14b C14 N2 110.65(12) . . ?
H14b C14 H14a 108.8 . . ?
C15 C14 N2 105.44(18) . . ?
C15 C14 H14a 110.65(13) . . ?
C15 C14 H14b 110.65(13) . . ?
C27 C22 P3 123.0(2) . . ?
C23 C22 P3 117.86(18) . . ?
C23 C22 C27 118.9(2) . . ?
H4 C4 C5 120.60(15) . . ?
C3 C4 C5 118.8(2) . . ?
C3 C4 H4 120.60(15) . . ?
C30' C29' H29' 119.68(16) . . ?
C28' C29' H29' 119.68(15) . . ?
C28' C29' C30' 120.6(3) . . ?
C17' C16' N4' 120.1(2) . . ?
C21' C16' N4' 121.9(2) . . ?
C21' C16' C17' 117.9(2) . . ?
C28 C29 C30 121.0(2) . . ?
H29 C29 C30 119.48(16) . . ?
H29 C29 C28 119.48(15) . . ?
H21 C21 C16 119.78(15) . . ?
C20 C21 C16 120.4(2) . . ?
C20 C21 H21 119.78(15) . . ?
H30' C30' C29' 120.18(16) . . ?
C31' C30' C29' 119.6(3) . . ?
C31' C30' H30' 120.18(16) . . ?
C9 C8 C7 118.3(2) . . ?
C13 C8 C7 123.2(2) . . ?
C13 C8 C9 118.5(2) . . ?
H27 C27 C22 119.92(15) . . ?
C26 C27 C22 120.2(3) . . ?
C26 C27 H27 119.92(17) . . ?
C12 C11 H11 120.18(16) . . ?
C10 C11 H11 120.18(16) . . ?
C10 C11 C12 119.6(3) . . ?
C8 C7 N2 113.23(19) . . ?
H7a C7 N2 108.93(12) . . ?
H7a C7 C8 108.93(13) . . ?
H7b C7 N2 108.93(12) . . ?
H7b C7 C8 108.93(13) . . ?
H7b C7 H7a 107.7 . . ?
C40 C41 H41 119.68(15) . . ?
C42 C41 H41 119.68(17) . . ?
C42 C41 C40 120.6(3) . . ?
C34 C39 H39 119.90(15) . . ?
C38 C39 H39 119.90(17) . . ?
C38 C39 C34 120.2(3) . . ?
C14 C15 N4 102.79(18) . . ?
H15a C15 N4 111.21(13) . . ?
H15a C15 C14 111.21(13) . . ?
H15b C15 N4 111.21(13) . . ?
H15b C15 C14 111.21(13) . . ?
H15b C15 H15a 109.1 . . ?
H12 C12 C11 119.47(16) . . ?
C13 C12 C11 121.1(2) . . ?
C13 C12 H12 119.47(14) . . ?
C8' C9' H9' 118.97(15) . . ?
C10' C9' H9' 118.97(16) . . ?
C10' C9' C8' 122.1(2) . . ?
C41 C40 P5 116.90(19) . . ?
C45 C40 P5 123.9(2) . . ?
C45 C40 C41 119.1(2) . . ?
C27' C22' P5' 123.5(2) . . ?
C23' C22' P5' 118.1(2) . . ?
C23' C22' C27' 118.2(3) . . ?
C7' C8' C9' 117.7(2) . . ?
C13' C8' C9' 118.4(2) . . ?
C13' C8' C7' 123.9(2) . . ?
C39' C34' P3' 123.1(2) . . ?
C35' C34' P3' 117.9(2) . . ?
C35' C34' C39' 118.8(2) . . ?
H10' C10' C9' 120.31(16) . . ?
C11' C10' C9' 119.4(3) . . ?
C11' C10' H10' 120.31(16) . . ?
H31 C31 C30 120.40(16) . . ?
C32 C31 C30 119.2(3) . . ?
C32 C31 H31 120.40(16) . . ?
H17' C17' C16' 119.76(16) . . ?
C18' C17' C16' 120.5(3) . . ?
C18' C17' H17' 119.76(17) . . ?
C34 C35 H35 119.88(15) . . ?
C36 C35 H35 119.88(16) . . ?
C36 C35 C34 120.2(3) . . ?
H39' C39' C34' 119.77(16) . . ?
C38' C39' C34' 120.5(3) . . ?
C38' C39' H39' 119.77(17) . . ?
H23 C23 C22 119.46(14) . . ?
C24 C23 C22 121.1(2) . . ?
C24 C23 H23 119.46(16) . . ?
C45' C40' P3' 117.4(2) . . ?
C41' C40' P3' 123.2(2) . . ?
C41' C40' C45' 119.5(3) . . ?
C46' C47' H47' 119.50(15) . . ?
C48' C47' H47' 119.50(17) . . ?
C48' C47' C46' 121.0(3) . . ?
H33 C33 C28 119.55(15) . . ?
C32 C33 C28 120.9(3) . . ?
C32 C33 H33 119.55(17) . . ?
C51' C50' H50' 120.05(17) . . ?
C49' C50' H50' 120.05(17) . . ?
C49' C50' C51' 119.9(3) . . ?
C6' C5' N1' 115.2(2) . . ?
C4' C5' N1' 122.1(2) . . ?
C4' C5' C6' 122.4(2) . . ?
C29' C28' P5' 121.9(2) . . ?
C33' C28' P5' 119.1(2) . . ?
C33' C28' C29' 118.9(2) . . ?
C47 C46 P5 123.31(19) . . ?
C51 C46 P5 117.53(19) . . ?
C51 C46 C47 119.1(2) . . ?
H51' C51' C50' 119.76(17) . . ?
C46' C51' C50' 120.5(3) . . ?
C46' C51' H51' 119.76(16) . . ?
C48 C49 H49 119.74(16) . . ?
C50 C49 H49 119.74(16) . . ?
C50 C49 C48 120.5(2) . . ?
H9 C9 C8 119.05(15) . . ?
C10 C9 C8 121.9(2) . . ?
C10 C9 H9 119.05(16) . . ?
H18' C18' C17' 119.42(17) . . ?
C19' C18' C17' 121.2(3) . . ?
C19' C18' H18' 119.42(16) . . ?
H1 C1 N1 118.47(14) . . ?
C2 C1 N1 123.1(2) . . ?
C2 C1 H1 118.47(15) . . ?
H26 C26 C27 119.87(17) . . ?
C25 C26 C27 120.3(3) . . ?
C25 C26 H26 119.87(16) . . ?
H45' C45' C40' 119.64(15) . . ?
C44' C45' C40' 120.7(3) . . ?
C44' C45' H45' 119.64(18) . . ?
H17 C17 C16 119.60(14) . . ?
C18 C17 C16 120.8(2) . . ?
C18 C17 H17 119.60(15) . . ?
H18 C18 C17 119.56(15) . . ?
C19 C18 C17 120.9(2) . . ?
C19 C18 H18 119.56(16) . . ?
H45 C45 C40 120.09(16) . . ?
C44 C45 C40 119.8(3) . . ?
C44 C45 H45 120.09(17) . . ?
H20 C20 C21 119.19(15) . . ?
C19 C20 C21 121.6(2) . . ?
C19 C20 H20 119.19(15) . . ?
H49' C49' C50' 119.73(17) . . ?
C48' C49' C50' 120.5(3) . . ?
C48' C49' H49' 119.73(18) . . ?
N2' C6' N4' 106.09(18) . . ?
C5' C6' N4' 113.7(2) . . ?
C5' C6' N2' 110.68(19) . . ?
H6' C6' N4' 108.73(13) . . ?
H6' C6' N2' 108.73(12) . . ?
H6' C6' C5' 108.73(13) . . ?
H15c C15' N4' 111.26(13) . . ?
H15d C15' N4' 111.26(14) . . ?
H15d C15' H15c 109.2 . . ?
C14' C15' N4' 102.55(19) . . ?
C14' C15' H15c 111.26(13) . . ?
C14' C15' H15d 111.26(14) . . ?
H47 C47 C46 120.20(15) . . ?
C48 C47 C46 119.6(2) . . ?
C48 C47 H47 120.20(16) . . ?
C47' C46' P3' 121.62(19) . . ?
C51' C46' P3' 119.3(2) . . ?
C51' C46' C47' 118.8(2) . . ?
H3 C3 C4 120.49(15) . . ?
C2 C3 C4 119.0(2) . . ?
C2 C3 H3 120.49(15) . . ?
C15' C14' N2' 105.06(19) . . ?
H14c C14' N2' 110.73(12) . . ?
H14c C14' C15' 110.73(14) . . ?
H14d C14' N2' 110.73(12) . . ?
H14d C14' C15' 110.73(14) . . ?
H14d C14' H14c 108.8 . . ?
C9 C10 C11 119.6(2) . . ?
H10 C10 C11 120.20(16) . . ?
H10 C10 C9 120.20(16) . . ?
H35' C35' C34' 119.65(16) . . ?
C36' C35' C34' 120.7(3) . . ?
C36' C35' H35' 119.65(17) . . ?
C8 C13 P3 118.66(19) . . ?
C12 C13 P3 122.00(19) . . ?
C12 C13 C8 119.3(2) . . ?
H42 C42 C41 120.13(17) . . ?
C43 C42 C41 119.7(3) . . ?
C43 C42 H42 120.13(17) . . ?
H51 C51 C46 119.51(15) . . ?
C50 C51 C46 121.0(2) . . ?
C50 C51 H51 119.51(16) . . ?
C47 C48 C49 120.4(3) . . ?
H48 C48 C49 119.78(16) . . ?
H48 C48 C47 119.78(16) . . ?
C49' C48' C47' 119.3(3) . . ?
H48' C48' C47' 120.37(17) . . ?
H48' C48' C49' 120.37(18) . . ?
C20 C19 C18 118.5(2) . . ?
H19 C19 C18 120.75(16) . . ?
H19 C19 C20 120.75(15) . . ?
C8' C7' N2' 113.03(19) . . ?
H7'a C7' N2' 108.98(12) . . ?
H7'a C7' C8' 108.98(13) . . ?
H7'b C7' N2' 108.98(12) . . ?
H7'b C7' C8' 108.98(13) . . ?
H7'b C7' H7'a 107.8 . . ?
H27' C27' C22' 119.83(16) . . ?
C26' C27' C22' 120.3(3) . . ?
C26' C27' H27' 119.83(19) . . ?
C39 C34 P5 120.82(19) . . ?
C35 C34 P5 119.79(19) . . ?
C35 C34 C39 119.4(2) . . ?
H21' C21' C16' 119.69(15) . . ?
C20' C21' C16' 120.6(3) . . ?
C20' C21' H21' 119.69(17) . . ?
H38 C38 C39 120.21(17) . . ?
C37 C38 C39 119.6(3) . . ?
C37 C38 H38 120.21(17) . . ?
H44' C44' C45' 120.38(18) . . ?
C43' C44' C45' 119.2(3) . . ?
C43' C44' H44' 120.38(19) . . ?
H11' C11' C10' 120.38(16) . . ?
C12' C11' C10' 119.2(3) . . ?
C12' C11' H11' 120.38(17) . . ?
H25 C25 C26 119.90(16) . . ?
C24 C25 C26 120.2(3) . . ?
C24 C25 H25 119.90(16) . . ?
H20' C20' C21' 119.54(17) . . ?
C19' C20' C21' 120.9(3) . . ?
C19' C20' H20' 119.54(18) . . ?
C3 C2 C1 118.8(2) . . ?
H2 C2 C1 120.62(15) . . ?
H2 C2 C3 120.62(15) . . ?
C38' C37' H37' 119.97(17) . . ?
C36' C37' H37' 119.97(17) . . ?
C36' C37' C38' 120.1(3) . . ?
H36 C36 C35 120.14(16) . . ?
C37 C36 C35 119.7(3) . . ?
C37 C36 H36 120.14(17) . . ?
C20' C19' C18' 118.9(3) . . ?
H19' C19' C18' 120.55(16) . . ?
H19' C19' C20' 120.55(18) . . ?
C36 C37 C38 120.9(3) . . ?
H37 C37 C38 119.57(17) . . ?
H37 C37 C36 119.57(17) . . ?
H12' C12' C11' 119.05(17) . . ?
C13' C12' C11' 121.9(3) . . ?
C13' C12' H12' 119.05(16) . . ?
H31' C31' C30' 119.83(16) . . ?
C32' C31' C30' 120.3(3) . . ?
C32' C31' H31' 119.83(18) . . ?
H41' C41' C40' 120.44(17) . . ?
C42' C41' C40' 119.1(3) . . ?
C42' C41' H41' 120.44(18) . . ?
C37' C38' C39' 120.2(3) . . ?
H38' C38' C39' 119.89(17) . . ?
H38' C38' C37' 119.89(17) . . ?
C51 C50 C49 119.4(2) . . ?
H50 C50 C49 120.32(16) . . ?
H50 C50 C51 120.32(16) . . ?
C25 C24 C23 119.4(3) . . ?
H24 C24 C23 120.31(16) . . ?
H24 C24 C25 120.31(16) . . ?
C8' C13' P5' 119.16(19) . . ?
C12' C13' P5' 121.8(2) . . ?
C12' C13' C8' 119.0(2) . . ?
H26' C26' C27' 119.67(19) . . ?
C25' C26' C27' 120.7(3) . . ?
C25' C26' H26' 119.67(19) . . ?
C37' C36' C35' 119.8(3) . . ?
H36' C36' C35' 120.11(17) . . ?
H36' C36' C37' 120.11(17) . . ?
C33 C32 C31 120.7(3) . . ?
H32 C32 C31 119.67(16) . . ?
H32 C32 C33 119.67(17) . . ?
H4' C4' C5' 120.42(15) . . ?
C3' C4' C5' 119.2(3) . . ?
C3' C4' H4' 120.42(17) . . ?
C3' C2' H2' 120.63(17) . . ?
C1' C2' H2' 120.63(16) . . ?
C1' C2' C3' 118.7(3) . . ?
H43 C43 C42 119.77(17) . . ?
C44 C43 C42 120.5(3) . . ?
C44 C43 H43 119.77(17) . . ?
C2' C3' C4' 119.2(3) . . ?
H3' C3' C4' 120.42(17) . . ?
H3' C3' C2' 120.42(17) . . ?
C2' C1' N1' 123.2(3) . . ?
H1' C1' N1' 118.42(15) . . ?
H1' C1' C2' 118.42(16) . . ?
H43' C43' C44' 119.27(19) . . ?
C42' C43' C44' 121.5(3) . . ?
C42' C43' H43' 119.27(18) . . ?
H33' C33' C28' 119.83(16) . . ?
C32' C33' C28' 120.3(3) . . ?
C32' C33' H33' 119.83(18) . . ?
C43' C42' C41' 120.0(3) . . ?
H42' C42' C41' 120.00(18) . . ?
H42' C42' C43' 120.00(18) . . ?
C43 C44 C45 120.2(3) . . ?
H44 C44 C45 119.91(17) . . ?
H44 C44 C43 119.91(17) . . ?
H25' C25' C26' 120.28(19) . . ?
C24' C25' C26' 119.4(3) . . ?
C24' C25' H25' 120.3(2) . . ?
H23' C23' C22' 119.54(17) . . ?
C24' C23' C22' 120.9(3) . . ?
C24' C23' H23' 119.5(2) . . ?
F3' B1' F4' 109.6(2) . . ?
F1' B1' F4' 108.8(3) . . ?
F1' B1' F3' 109.0(3) . . ?
F2' B1' F4' 108.9(2) . . ?
F2' B1' F3' 110.0(3) . . ?
F2' B1' F1' 110.5(3) . . ?
C33' C32' C31' 120.2(3) . . ?
H32' C32' C31' 119.92(18) . . ?
H32' C32' C33' 119.92(18) . . ?
C23' C24' C25' 120.4(3) . . ?
H24' C24' C25' 119.8(2) . . ?
H24' C24' C23' 119.8(2) . . ?
F3 B1 F2 109.2(3) . . ?
F4 B1 F2 108.3(3) . . ?
F4 B1 F3 108.9(3) . . ?
F1 B1 F2 108.8(3) . . ?
F1 B1 F3 112.7(3) . . ?
F1 B1 F4 108.8(3) . . ?
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 P5 2.2396(7) . ?
Cu1 P3 2.2489(7) . ?
Cu1 N2 2.1428(19) . ?
Cu1 N1 2.103(2) . ?
Cu1' P3' 2.2390(7) . ?
Cu1' P5' 2.2569(7) . ?
Cu1' N2' 2.1371(19) . ?
Cu1' N1' 2.097(2) . ?
P5 C40 1.820(3) . ?
P5 C46 1.829(2) . ?
P5 C34 1.831(2) . ?
P3 C28 1.828(2) . ?
P3 C22 1.824(2) . ?
P3 C13 1.832(2) . ?
P3' C34' 1.835(3) . ?
P3' C40' 1.822(3) . ?
P3' C46' 1.828(3) . ?
P5' C22' 1.826(3) . ?
P5' C28' 1.826(3) . ?
P5' C13' 1.835(3) . ?
F4' B1' 1.385(4) . ?
F3' B1' 1.396(4) . ?
F2 B1 1.404(4) . ?
F3 B1 1.367(4) . ?
N4 C16 1.376(3) . ?
N4 C6 1.451(3) . ?
N4 C15 1.452(3) . ?
F1' B1' 1.386(4) . ?
N2 C6 1.481(3) . ?
N2 C14 1.497(3) . ?
N2 C7 1.506(3) . ?
F2' B1' 1.386(4) . ?
F4 B1 1.408(4) . ?
N1 C5 1.352(3) . ?
N1 C1 1.344(3) . ?
N4' C16' 1.383(3) . ?
N4' C6' 1.456(3) . ?
N4' C15' 1.464(3) . ?
N2' C6' 1.478(3) . ?
N2' C14' 1.500(3) . ?
N2' C7' 1.505(3) . ?
F1 B1 1.369(4) . ?
N1' C5' 1.349(3) . ?
N1' C1' 1.352(3) . ?
C16 C21 1.402(3) . ?
C16 C17 1.410(3) . ?
C6 H6 0.9800 . ?
C6 C5 1.523(3) . ?
C30 H30 0.9300 . ?
C30 C29 1.394(4) . ?
C30 C31 1.383(4) . ?
C5 C4 1.382(3) . ?
C28 C29 1.393(3) . ?
C28 C33 1.384(4) . ?
C14 H14a 0.9700 . ?
C14 H14b 0.9700 . ?
C14 C15 1.534(3) . ?
C22 C27 1.394(3) . ?
C22 C23 1.396(3) . ?
C4 H4 0.9300 . ?
C4 C3 1.391(4) . ?
C29' H29' 0.9300 . ?
C29' C30' 1.389(4) . ?
C29' C28' 1.398(4) . ?
C16' C17' 1.407(3) . ?
C16' C21' 1.400(4) . ?
C29 H29 0.9300 . ?
C21 H21 0.9300 . ?
C21 C20 1.385(4) . ?
C30' H30' 0.9300 . ?
C30' C31' 1.381(4) . ?
C8 C7 1.513(3) . ?
C8 C9 1.390(3) . ?
C8 C13 1.415(3) . ?
C27 H27 0.9300 . ?
C27 C26 1.391(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.396(4) . ?
C11 C10 1.383(4) . ?
C7 H7a 0.9700 . ?
C7 H7b 0.9700 . ?
C41 H41 0.9300 . ?
C41 C40 1.401(4) . ?
C41 C42 1.384(4) . ?
C39 H39 0.9300 . ?
C39 C34 1.402(4) . ?
C39 C38 1.391(4) . ?
C15 H15a 0.9700 . ?
C15 H15b 0.9700 . ?
C12 H12 0.9300 . ?
C12 C13 1.394(3) . ?
C9' H9' 0.9300 . ?
C9' C8' 1.387(4) . ?
C9' C10' 1.391(4) . ?
C40 C45 1.395(3) . ?
C22' C27' 1.386(4) . ?
C22' C23' 1.391(4) . ?
C8' C7' 1.510(3) . ?
C8' C13' 1.409(3) . ?
C34' C39' 1.387(4) . ?
C34' C35' 1.399(4) . ?
C10' H10' 0.9300 . ?
C10' C11' 1.382(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.387(4) . ?
C17' H17' 0.9300 . ?
C17' C18' 1.384(4) . ?
C35 H35 0.9300 . ?
C35 C34 1.389(3) . ?
C35 C36 1.393(4) . ?
C39' H39' 0.9300 . ?
C39' C38' 1.388(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.385(4) . ?
C40' C45' 1.405(4) . ?
C40' C41' 1.394(4) . ?
C47' H47' 0.9300 . ?
C47' C46' 1.390(4) . ?
C47' C48' 1.388(4) . ?
C33 H33 0.9300 . ?
C33 C32 1.384(4) . ?
C50' H50' 0.9300 . ?
C50' C51' 1.386(4) . ?
C50' C49' 1.382(4) . ?
C5' C6' 1.519(3) . ?
C5' C4' 1.384(4) . ?
C28' C33' 1.390(4) . ?
C46 C47 1.398(3) . ?
C46 C51 1.398(3) . ?
C51' H51' 0.9300 . ?
C51' C46' 1.395(4) . ?
C49 H49 0.9300 . ?
C49 C48 1.384(4) . ?
C49 C50 1.382(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.390(4) . ?
C18' H18' 0.9300 . ?
C18' C19' 1.387(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.387(4) . ?
C26 H26 0.9300 . ?
C26 C25 1.383(4) . ?
C45' H45' 0.9300 . ?
C45' C44' 1.391(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.380(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.394(4) . ?
C45 H45 0.9300 . ?
C45 C44 1.395(4) . ?
C20 H20 0.9300 . ?
C20 C19 1.379(4) . ?
C49' H49' 0.9300 . ?
C49' C48' 1.386(4) . ?
C6' H6' 0.9800 . ?
C15' H15c 0.9700 . ?
C15' H15d 0.9700 . ?
C15' C14' 1.532(3) . ?
C47 H47 0.9300 . ?
C47 C48 1.395(4) . ?
C3 H3 0.9300 . ?
C3 C2 1.379(4) . ?
C14' H14c 0.9700 . ?
C14' H14d 0.9700 . ?
C10 H10 0.9300 . ?
C35' H35' 0.9300 . ?
C35' C36' 1.381(4) . ?
C42 H42 0.9300 . ?
C42 C43 1.384(4) . ?
C51 H51 0.9300 . ?
C51 C50 1.389(4) . ?
C48 H48 0.9300 . ?
C48' H48' 0.9300 . ?
C19 H19 0.9300 . ?
C7' H7'a 0.9700 . ?
C7' H7'b 0.9700 . ?
C27' H27' 0.9300 . ?
C27' C26' 1.394(4) . ?
C21' H21' 0.9300 . ?
C21' C20' 1.394(4) . ?
C38 H38 0.9300 . ?
C38 C37 1.382(4) . ?
C44' H44' 0.9300 . ?
C44' C43' 1.373(4) . ?
C11' H11' 0.9300 . ?
C11' C12' 1.388(4) . ?
C25 H25 0.9300 . ?
C25 C24 1.393(4) . ?
C20' H20' 0.9300 . ?
C20' C19' 1.378(4) . ?
C2 H2 0.9300 . ?
C37' H37' 0.9300 . ?
C37' C38' 1.378(4) . ?
C37' C36' 1.389(4) . ?
C36 H36 0.9300 . ?
C36 C37 1.384(4) . ?
C19' H19' 0.9300 . ?
C37 H37 0.9300 . ?
C12' H12' 0.9300 . ?
C12' C13' 1.388(4) . ?
C31' H31' 0.9300 . ?
C31' C32' 1.382(4) . ?
C41' H41' 0.9300 . ?
C41' C42' 1.411(4) . ?
C38' H38' 0.9300 . ?
C50 H50 0.9300 . ?
C24 H24 0.9300 . ?
C26' H26' 0.9300 . ?
C26' C25' 1.369(5) . ?
C36' H36' 0.9300 . ?
C32 H32 0.9300 . ?
C4' H4' 0.9300 . ?
C4' C3' 1.385(4) . ?
C2' H2' 0.9300 . ?
C2' C3' 1.376(4) . ?
C2' C1' 1.376(4) . ?
C43 H43 0.9300 . ?
C43 C44 1.383(4) . ?
C3' H3' 0.9300 . ?
C1' H1' 0.9300 . ?
C43' H43' 0.9300 . ?
C43' C42' 1.378(5) . ?
C33' H33' 0.9300 . ?
C33' C32' 1.389(4) . ?
C42' H42' 0.9300 . ?
C44 H44 0.9300 . ?
C25' H25' 0.9300 . ?
C25' C24' 1.375(5) . ?
C23' H23' 0.9300 . ?
C23' C24' 1.381(4) . ?
C32' H32' 0.9300 . ?
C24' H24' 0.9300 . ?
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 N2 C6 N4 -157.02(15) . . . . ?
Cu1 N2 C6 C5 -32.96(14) . . . . ?
Cu1 N2 C14 C15 151.66(17) . . . . ?
Cu1 N2 C7 C8 -70.96(15) . . . . ?
Cu1 N1 C5 C6 -28.96(16) . . . . ?
Cu1 N1 C5 C4 153.15(16) . . . . ?
Cu1 N1 C1 C2 -151.3(2) . . . . ?
Cu1' N2' C6' N4' 155.52(15) . . . . ?
Cu1' N2' C6' C5' 31.69(15) . . . . ?
Cu1' N2' C14' C15' -154.79(18) . . . . ?
Cu1' N2' C7' C8' 73.37(15) . . . . ?
Cu1' N1' C5' C6' 24.66(18) . . . . ?
Cu1' N1' C5' C4' -161.3(2) . . . . ?
Cu1' N1' C1' C2' 160.9(3) . . . . ?
P5 C40 C41 C42 -176.5(2) . . . . ?
P5 C40 C45 C44 176.9(2) . . . . ?
P5 C46 C47 C48 -177.6(2) . . . . ?
P5 C46 C51 C50 177.94(19) . . . . ?
P5 C34 C39 C38 -179.3(2) . . . . ?
P5 C34 C35 C36 178.6(2) . . . . ?
P3 C28 C29 C30 -177.64(19) . . . . ?
P3 C28 C33 C32 178.4(2) . . . . ?
P3 C22 C27 C26 -174.5(2) . . . . ?
P3 C22 C23 C24 176.45(19) . . . . ?
P3 C13 C8 C7 2.2(2) . . . . ?
P3 C13 C8 C9 -179.61(18) . . . . ?
P3 C13 C12 C11 179.50(19) . . . . ?
P3' C34' C39' C38' 174.4(2) . . . . ?
P3' C34' C35' C36' -173.9(2) . . . . ?
P3' C40' C45' C44' 179.3(2) . . . . ?
P3' C40' C41' C42' -179.4(2) . . . . ?
P3' C46' C47' C48' -170.3(2) . . . . ?
P3' C46' C51' C50' 171.3(2) . . . . ?
P5' C22' C27' C26' 177.1(3) . . . . ?
P5' C22' C23' C24' -176.6(3) . . . . ?
P5' C28' C29' C30' 178.53(19) . . . . ?
P5' C28' C33' C32' -177.8(2) . . . . ?
P5' C13' C8' C9' 179.90(19) . . . . ?
P5' C13' C8' C7' -2.2(2) . . . . ?
P5' C13' C12' C11' -178.7(2) . . . . ?
N4 C16 C21 C20 178.3(2) . . . . ?
N4 C16 C17 C18 -179.7(2) . . . . ?
N4 C6 N2 C14 -35.29(19) . . . . ?
N4 C6 N2 C7 81.19(19) . . . . ?
N4 C6 C5 N1 160.9(2) . . . . ?
N4 C6 C5 C4 -21.2(3) . . . . ?
N4 C15 C14 N2 -22.1(2) . . . . ?
N2 C6 C5 N1 42.9(2) . . . . ?
N2 C6 C5 C4 -139.20(19) . . . . ?
N2 C7 C8 C9 -112.3(2) . . . . ?
N2 C7 C8 C13 65.9(2) . . . . ?
N1 C5 C4 C3 2.1(3) . . . . ?
N1 C1 C2 C3 1.5(3) . . . . ?
N4' C16' C17' C18' -178.7(2) . . . . ?
N4' C16' C21' C20' 179.5(3) . . . . ?
N4' C6' N2' C14' 33.1(2) . . . . ?
N4' C6' N2' C7' -83.6(2) . . . . ?
N4' C6' C5' N1' -158.0(2) . . . . ?
N4' C6' C5' C4' 28.0(3) . . . . ?
N4' C15' C14' N2' 27.8(2) . . . . ?
N2' C6' C5' N1' -38.7(2) . . . . ?
N2' C6' C5' C4' 147.3(2) . . . . ?
N2' C7' C8' C9' 112.0(2) . . . . ?
N2' C7' C8' C13' -65.8(2) . . . . ?
N1' C5' C4' C3' -2.5(3) . . . . ?
N1' C1' C2' C3' -1.8(4) . . . . ?
C16 C21 C20 C19 1.3(3) . . . . ?
C16 C17 C18 C19 1.5(3) . . . . ?
C6 C5 C4 C3 -175.6(2) . . . . ?
C30 C29 C28 C33 1.9(3) . . . . ?
C30 C31 C32 C33 1.6(3) . . . . ?
C5 C4 C3 C2 0.4(3) . . . . ?
C28 C33 C32 C31 -0.7(3) . . . . ?
C22 C27 C26 C25 -1.3(3) . . . . ?
C22 C23 C24 C25 -2.1(3) . . . . ?
C4 C3 C2 C1 -2.1(3) . . . . ?
C29' C30' C31' C32' -0.9(3) . . . . ?
C29' C28' C33' C32' -0.4(3) . . . . ?
C16' C17' C18' C19' 0.0(3) . . . . ?
C16' C21' C20' C19' -1.6(3) . . . . ?
C21 C20 C19 C18 -0.6(3) . . . . ?
C30' C31' C32' C33' 1.7(3) . . . . ?
C8 C9 C10 C11 -0.8(3) . . . . ?
C8 C13 C12 C11 -0.9(3) . . . . ?
C27 C26 C25 C24 0.7(4) . . . . ?
C41 C40 C45 C44 -0.4(3) . . . . ?
C41 C42 C43 C44 -0.2(3) . . . . ?
C39 C34 C35 C36 -0.8(3) . . . . ?
C39 C38 C37 C36 0.2(4) . . . . ?
C9' C8' C13' C12' -0.2(3) . . . . ?
C9' C10' C11' C12' 0.3(3) . . . . ?
C40 C45 C44 C43 -0.5(3) . . . . ?
C22' C27' C26' C25' -1.5(4) . . . . ?
C22' C23' C24' C25' -0.1(4) . . . . ?
C8' C13' C12' C11' 1.4(3) . . . . ?
C34' C39' C38' C37' -0.9(3) . . . . ?
C34' C35' C36' C37' -0.7(3) . . . . ?
C10' C11' C12' C13' -1.4(3) . . . . ?
C17' C18' C19' C20' 0.5(3) . . . . ?
C35 C36 C37 C38 -1.0(3) . . . . ?
C39' C38' C37' C36' 1.3(4) . . . . ?
C23 C24 C25 C26 1.0(3) . . . . ?
C40' C45' C44' C43' 0.2(3) . . . . ?
C40' C41' C42' C43' 0.1(3) . . . . ?
C47' C46' C51' C50' -1.8(3) . . . . ?
C47' C48' C49' C50' -1.0(4) . . . . ?
C5' C4' C3' C2' 1.1(4) . . . . ?
C28' C33' C32' C31' -1.1(3) . . . . ?
C46 C47 C48 C49 -0.2(3) . . . . ?
C46 C51 C50 C49 -0.1(3) . . . . ?
C18' C19' C20' C21' 0.3(3) . . . . ?
C45' C44' C43' C42' 0.3(3) . . . . ?
C17 C18 C19 C20 -0.8(3) . . . . ?
C45 C44 C43 C42 0.8(4) . . . . ?
C35' C36' C37' C38' -0.5(3) . . . . ?
C27' C26' C25' C24' -0.3(4) . . . . ?
C44' C43' C42' C41' -0.5(3) . . . . ?
C26' C25' C24' C23' 1.1(5) . . . . ?
C4' C3' C2' C1' 0.9(4) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.746 -0.932 0.000 655.1 182.8 '5 DCM'
2 0.500 0.500 0.500 220.8 101.2 '3 DCM'
