#------------------------------------------------------------------------------
#$Date: 2021-04-05 17:44:56 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263746 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/65/7706598.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_7706598
loop_
_publ_author_name
'Paul, Anup'
'Singh, Priya'
'Kuznetsov, Maxim L.'
'Karmakar, Anirban'
'Guedes da Silva, M Fátima C'
'Koch, Biplob'
'Pombeiro, Armando J. L.'
_publ_section_title
;
 Influence of anchoring moieties on new benzimidazole-based Schiff base
 copper(II) complexes towards estrogen dependent breast cancer cells.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3701
_journal_page_last               3716
_journal_paper_doi               10.1039/d0dt03873c
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety
'C40 H34 Cu N4 O5 P, 1(B F4), 0.333(C H4 O), 0.667(H2 O)'
_chemical_formula_sum            'C40.33 H36.67 B Cu F4 N4 O6 P'
_chemical_formula_weight         854.786
_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
_audit_creation_date             2021-01-29
_audit_creation_method
;
Olex2 1.5-dev
(compiled 2020.12.01 svn.rb'be22f01f' for OlexSys, GUI svn.r6224)
;
_audit_update_record
;
2021-02-09 deposited with the CCDC.	2021-02-10 downloaded from the CCDC.
;
_cell_angle_alpha                93.098(5)
_cell_angle_beta                 98.044(5)
_cell_angle_gamma                109.200(6)
_cell_formula_units_Z            2
_cell_length_a                   9.9720(14)
_cell_length_b                   11.9734(18)
_cell_length_c                   16.945(3)
_cell_measurement_reflns_used    3981
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.04
_cell_measurement_theta_min      2.32
_cell_volume                     1881.0(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'SIR97 (Giacovazzo et al, 1999)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.9986
_diffrn_measured_fraction_theta_max 0.9986
_diffrn_measurement_device_type  'Bruker APEX-II PHOTON 100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0649
_diffrn_reflns_av_unetI/netI     0.0728
_diffrn_reflns_Laue_measured_fraction_full 0.9986
_diffrn_reflns_Laue_measured_fraction_max 0.9986
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18407
_diffrn_reflns_point_group_measured_fraction_full 0.9986
_diffrn_reflns_point_group_measured_fraction_max 0.9986
_diffrn_reflns_theta_full        24.9987
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    0.698
_exptl_absorpt_correction_T_max  0.80
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_description       Block
_exptl_crystal_F_000             880.758
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.6162
_refine_diff_density_min         -0.6014
_refine_diff_density_rms         0.1391
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             9.2847
_refine_ls_goodness_of_fit_ref   1.0591
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    73
_refine_ls_number_parameters     583
_refine_ls_number_reflns         6615
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.0538
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0421P)²+0.1960P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0869
_refine_ls_wR_factor_ref         0.1000
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              14
_reflns_limit_k_min              -14
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                4693
_reflns_number_total             6615
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d0dt03873c2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7706598.cif.'
_cod_database_code               7706598
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H2a,H2b} of O2, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, {H1Ba,H1Bb} of O1B, All O(H) groups
2. Uiso/Uaniso restraints and constraints
B1 \\sim B1A: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
3. Rigid body (RIGU) restrains
 F4A, F3A, B1, F1A, F2A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 B1A, F3B, F1B, F2B, F4B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Others
 Fixed Sof: F3A(0.6666) F1A(0.6666) F2A(0.6666) F4A(0.6666) B1(0.6666)
 B1A(0.3333) F3B(0.3333) F1B(0.3333) F2B(0.3333) F4B(0.3333) O1B(0.6666)
 H1Ba(0.6666) H1Bb(0.6666) C41(0.3333) H41a(0.3333) H41b(0.3333) H41c(0.3333)
 O1A(0.3333) H1A(0.3333)
5.a Riding coordinates:
 O2(H2a,H2b)
5.b Free rotating group:
 O1B(H1Ba,H1Bb)
5.c Secondary CH2 refined with riding coordinates:
 C22(H22a,H22b)
5.d Aromatic/amide H refined with riding coordinates:
 C40(H40), C2(H2), C24(H24), C19(H19), C18(H18), C15(H15), C13(H13), C21(H21),
 C25(H25), C10(H10), C39(H39), C38(H38), C3(H3), C36(H36), C12(H12), C34(H34),
 C27(H27), C26(H26), C30(H30), C28(H28), C37(H37), C11(H11), C33(H33), C5(H5),
 C31(H31), C4(H4), C32(H32)
5.e Idealised Me refined as rotating group:
 C8(H8a,H8b,H8c), C41(H41a,H41b,H41c)
5.f Idealised tetrahedral OH refined as rotating group:
 O1A(H1A)
;
_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
_atom_site_refinement_flags_adp
_atom_site_disorder_group
Cu1 Cu 0.55465(4) 0.31275(3) 0.20637(2) 0.01812(12) Uani 1.000000 . . .
P1 P 0.80027(8) 0.41555(8) 0.67521(5) 0.01679(19) Uani 1.000000 . . .
O2 O 0.6464(2) 0.42610(19) 0.13396(13) 0.0223(5) Uani 1.000000 . . .
H2a H 0.5755(2) 0.40328(19) 0.09105(13) 0.0268(6) Uiso 1.000000 R . .
H2b H 0.6863(2) 0.50523(19) 0.14717(13) 0.0268(6) Uiso 1.000000 R . .
O6 O 0.6015(2) 0.44341(18) 0.28697(13) 0.0221(5) Uani 1.000000 . . .
O5 O 0.4365(2) 0.3588(2) 0.00690(14) 0.0310(6) Uani 1.000000 . . .
O3 O 0.3236(2) 0.2842(2) 0.10366(15) 0.0316(6) Uani 1.000000 . . .
O4 O 0.2080(2) 0.2624(2) -0.01804(15) 0.0357(6) Uani 1.000000 . . .
N1 N 0.5827(3) 0.1786(2) 0.14654(15) 0.0181(6) Uani 1.000000 . . .
N3 N 0.4338(3) 0.2012(2) 0.26922(15) 0.0172(6) Uani 1.000000 . . .
N4 N 0.3221(3) 0.3006(2) 0.03132(18) 0.0248(7) Uani 1.000000 . . .
N2 N 0.5570(3) -0.0110(2) 0.11353(16) 0.0224(6) Uani 1.000000 . . .
C17 C 0.6067(3) 0.4340(3) 0.36369(18) 0.0169(7) Uani 1.000000 . . .
C7 C 0.4953(3) 0.0656(3) 0.14187(18) 0.0190(7) Uani 1.000000 . . .
C16 C 0.5348(3) 0.3263(3) 0.39576(18) 0.0168(7) Uani 1.000000 . . .
C35 C 0.7907(3) 0.4151(3) 0.77966(18) 0.0176(7) Uani 1.000000 . . .
C1 C 0.7081(3) 0.1756(3) 0.12074(18) 0.0184(7) Uani 1.000000 . . .
C20 C 0.6254(3) 0.4234(3) 0.53235(18) 0.0173(7) Uani 1.000000 . . .
C40 C 0.9002(3) 0.3950(3) 0.83122(19) 0.0225(8) Uani 1.000000 . . .
H40 H 0.9750(3) 0.3796(3) 0.81087(19) 0.0269(9) Uiso 1.000000 R . .
C2 C 0.8359(3) 0.2666(3) 0.11489(19) 0.0209(7) Uani 1.000000 . . .
H2 H 0.8468(3) 0.3461(3) 0.12690(19) 0.0251(9) Uiso 1.000000 R . .
C24 C 1.0198(3) 0.5558(3) 0.60065(19) 0.0217(8) Uani 1.000000 . . .
H24 H 1.0119(3) 0.4866(3) 0.56978(19) 0.0261(9) Uiso 1.000000 R . .
C9 C 0.3524(3) 0.0303(3) 0.16504(19) 0.0192(7) Uani 1.000000 . . .
C14 C 0.3253(3) 0.0953(3) 0.22860(19) 0.0192(7) Uani 1.000000 . . .
C19 C 0.6926(3) 0.5301(3) 0.50010(19) 0.0183(7) Uani 1.000000 . . .
H19 H 0.7449(3) 0.5984(3) 0.53455(19) 0.0220(9) Uiso 1.000000 R . .
C18 C 0.6818(3) 0.5346(3) 0.41920(19) 0.0183(7) Uani 1.000000 . . .
H18 H 0.7257(3) 0.6068(3) 0.40005(19) 0.0220(8) Uiso 1.000000 R . .
C22 C 0.6308(3) 0.4188(3) 0.62185(18) 0.0198(7) Uani 1.000000 . . .
H22a H 0.5540(3) 0.3487(3) 0.63096(18) 0.0237(9) Uiso 1.000000 R . .
H22b H 0.6127(3) 0.4878(3) 0.64416(18) 0.0237(9) Uiso 1.000000 R . .
C23 C 0.9372(3) 0.5508(3) 0.66140(18) 0.0177(7) Uani 1.000000 . . .
C6 C 0.6929(3) 0.0568(3) 0.10041(19) 0.0219(7) Uani 1.000000 . . .
C15 C 0.4472(3) 0.2200(3) 0.34626(19) 0.0196(7) Uani 1.000000 . . .
H15 H 0.3943(3) 0.1578(3) 0.37204(19) 0.0235(9) Uiso 1.000000 R . .
C13 C 0.1896(3) 0.0596(3) 0.2509(2) 0.0246(8) Uani 1.000000 . . .
H13 H 0.1723(3) 0.1022(3) 0.2936(2) 0.0295(9) Uiso 1.000000 R . .
C29 C 0.8371(3) 0.2875(3) 0.63697(19) 0.0208(7) Uani 1.000000 . . .
C21 C 0.5454(3) 0.3249(3) 0.47931(18) 0.0178(7) Uani 1.000000 . . .
H21 H 0.4967(3) 0.2549(3) 0.49952(18) 0.0213(8) Uiso 1.000000 R . .
C25 C 1.1136(3) 0.6647(3) 0.5867(2) 0.0281(8) Uani 1.000000 . . .
H25 H 1.1675(3) 0.6685(3) 0.5458(2) 0.0338(10) Uiso 1.000000 R . .
C10 C 0.2391(3) -0.0683(3) 0.1243(2) 0.0256(8) Uani 1.000000 . . .
H10 H 0.2546(3) -0.1118(3) 0.0816(2) 0.0307(9) Uiso 1.000000 R . .
C39 C 0.8976(4) 0.3979(3) 0.9122(2) 0.0282(8) Uani 1.000000 . . .
H39 H 0.9706(4) 0.3844(3) 0.9466(2) 0.0339(10) Uiso 1.000000 R . .
C38 C 0.6789(4) 0.4407(3) 0.8925(2) 0.0253(8) Uani 1.000000 . . .
H38 H 0.6046(4) 0.4560(3) 0.9134(2) 0.0303(10) Uiso 1.000000 R . .
C3 C 0.9453(3) 0.2337(3) 0.09057(19) 0.0253(8) Uani 1.000000 . . .
H3 H 1.0316(3) 0.2925(3) 0.08641(19) 0.0304(10) Uiso 1.000000 R . .
C36 C 0.6794(3) 0.4383(3) 0.81107(19) 0.0217(7) Uani 1.000000 . . .
H36 H 0.6059(3) 0.4521(3) 0.77728(19) 0.0261(9) Uiso 1.000000 R . .
C12 C 0.0797(4) -0.0396(3) 0.2098(2) 0.0303(9) Uani 1.000000 . . .
H12 H -0.0106(4) -0.0636(3) 0.2252(2) 0.0364(10) Uiso 1.000000 R . .
C34 C 0.9784(4) 0.2872(3) 0.6438(2) 0.0270(8) Uani 1.000000 . . .
H34 H 1.0550(4) 0.3522(3) 0.6702(2) 0.0324(10) Uiso 1.000000 R . .
C27 C 1.0470(4) 0.7630(3) 0.6934(2) 0.0290(8) Uani 1.000000 . . .
H27 H 1.0569(4) 0.8324(3) 0.7246(2) 0.0348(10) Uiso 1.000000 R . .
C26 C 1.1274(4) 0.7670(3) 0.6329(2) 0.0293(8) Uani 1.000000 . . .
H26 H 1.1914(4) 0.8394(3) 0.6234(2) 0.0352(10) Uiso 1.000000 R . .
C30 C 0.7238(4) 0.1885(3) 0.5992(2) 0.0255(8) Uani 1.000000 . . .
H30 H 0.6295(4) 0.1870(3) 0.5968(2) 0.0306(10) Uiso 1.000000 R . .
C28 C 0.9515(3) 0.6552(3) 0.70742(19) 0.0250(8) Uani 1.000000 . . .
H28 H 0.8965(3) 0.6526(3) 0.74779(19) 0.0300(10) Uiso 1.000000 R . .
C37 C 0.7867(4) 0.4208(3) 0.9426(2) 0.0269(8) Uani 1.000000 . . .
H37 H 0.7853(4) 0.4227(3) 0.9974(2) 0.0323(10) Uiso 1.000000 R . .
C11 C 0.1050(4) -0.1016(3) 0.1467(2) 0.0300(8) Uani 1.000000 . . .
H11 H 0.0310(4) -0.1670(3) 0.1187(2) 0.0360(10) Uiso 1.000000 R . .
C33 C 1.0029(4) 0.1893(3) 0.6109(2) 0.0363(10) Uani 1.000000 . . .
H33 H 1.0964(4) 0.1879(3) 0.6160(2) 0.0435(12) Uiso 1.000000 R . .
C5 C 0.8043(4) 0.0241(3) 0.0761(2) 0.0288(8) Uani 1.000000 . . .
H5 H 0.7940(4) -0.0551(3) 0.0633(2) 0.0346(10) Uiso 1.000000 R . .
C31 C 0.7506(4) 0.0920(3) 0.5650(2) 0.0352(9) Uani 1.000000 . . .
H31 H 0.6746(4) 0.0267(3) 0.5384(2) 0.0423(11) Uiso 1.000000 R . .
C4 C 0.9301(4) 0.1149(3) 0.0721(2) 0.0284(8) Uani 1.000000 . . .
H4 H 1.0069(4) 0.0965(3) 0.0566(2) 0.0341(10) Uiso 1.000000 R . .
C32 C 0.8898(5) 0.0930(3) 0.5704(2) 0.0412(10) Uani 1.000000 . . .
H32 H 0.9081(5) 0.0287(3) 0.5468(2) 0.0494(12) Uiso 1.000000 R . .
C8 C 0.5038(4) -0.1413(3) 0.1052(2) 0.0354(9) Uani 1.000000 . . .
H8a H 0.443(2) -0.1691(3) 0.1441(9) 0.0532(14) Uiso 1.000000 GR . .
H8b H 0.450(2) -0.1707(3) 0.0523(5) 0.0532(14) Uiso 1.000000 GR . .
H8c H 0.5838(4) -0.1694(3) 0.1137(14) 0.0532(14) Uiso 1.000000 GR . .
F3A F 0.5484(6) 0.9232(7) 0.3014(3) 0.0964(19) Uani 0.666600 . U 1
F1A F 0.6296(4) 0.7661(3) 0.2886(2) 0.0641(11) Uani 0.666600 . U 1
F2A F 0.6773(15) 0.8830(10) 0.4075(8) 0.067(3) Uani 0.666600 . U 1
F4A F 0.7800(11) 0.9494(11) 0.3072(7) 0.070(2) Uani 0.666600 . U 1
B1 B 0.6570(10) 0.8773(9) 0.3228(6) 0.035(2) Uani 0.666600 . U 1
B1A B 0.630(3) 0.9080(18) 0.3418(13) 0.037(4) Uani 0.333300 . U 2
F3B F 0.5761(8) 0.9968(7) 0.3685(6) 0.072(2) Uani 0.333300 . U 2
F1B F 0.5174(9) 0.8240(8) 0.2898(5) 0.058(2) Uani 0.333300 . U 2
F2B F 0.657(2) 0.8487(19) 0.4015(13) 0.039(4) Uani 0.333300 . U 2
F4B F 0.739(2) 0.9650(19) 0.2948(13) 0.067(5) Uani 0.333300 . U 2
O1B O 0.761(3) 0.662(2) 0.1756(14) 0.034(3) Uani 0.666600 . . 1
H1Ba H 0.762(11) 0.687(8) 0.130(3) 0.051(5) Uiso 0.666600 G . 1
H1Bb H 0.709(12) 0.694(10) 0.198(5) 0.051(5) Uiso 0.666600 G . 1
C41 C 0.717(2) 0.706(2) 0.2081(11) 0.039(4) Uani 0.333300 . . 2
H41a H 0.621(4) 0.694(6) 0.182(2) 0.059(6) Uiso 0.333300 GR . 2
H41b H 0.715(7) 0.675(5) 0.2590(19) 0.059(6) Uiso 0.333300 GR . 2
H41c H 0.771(5) 0.790(2) 0.216(4) 0.059(6) Uiso 0.333300 GR . 2
O1A O 0.781(7) 0.651(4) 0.162(3) 0.044(9) Uani 0.333300 . . 2
H1A H 0.78(2) 0.679(14) 0.119(6) 0.067(13) Uiso 0.333300 GR . 2
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 0.00141 0.00067 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.1932000070810318
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21559999883174896
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cu 0.34125 1.28947 13.33800 7.16760 5.61580 1.67350 3.58280 0.24700 11.39660
64.81260 1.190999984741211
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.01794 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.2775999903678894
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000825971365
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.529000282287598
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.2508000135421753
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.10434 0.09671 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294281
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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
O6 Cu1 O2 88.40(9) . . y
O3 Cu1 O2 82.94(8) . . y
O3 Cu1 O6 114.09(8) . . y
N1 Cu1 O2 92.60(9) . . y
N1 Cu1 O6 156.40(10) . . y
N1 Cu1 O3 89.41(9) . . y
N3 Cu1 O2 170.63(10) . . y
N3 Cu1 O6 93.11(10) . . y
N3 Cu1 O3 88.00(9) . . y
N3 Cu1 N1 89.71(10) . . y
C22 P1 C35 108.70(14) . . ?
C23 P1 C35 108.11(15) . . ?
C23 P1 C22 107.00(15) . . ?
C29 P1 C35 111.45(14) . . ?
C29 P1 C22 110.29(15) . . ?
C29 P1 C23 111.14(14) . . ?
H2a O2 Cu1 99.1 . . ?
H2b O2 Cu1 124.4 . . ?
H2b O2 H2a 115.1 . . ?
C17 O6 Cu1 124.68(19) . . ?
N4 O3 Cu1 124.59(18) . . ?
C7 N1 Cu1 123.9(2) . . ?
C1 N1 Cu1 127.5(2) . . ?
C1 N1 C7 106.6(2) . . ?
C14 N3 Cu1 119.0(2) . . ?
C15 N3 Cu1 122.5(2) . . ?
C15 N3 C14 118.5(3) . . ?
O3 N4 O5 120.5(3) . . ?
O4 N4 O5 118.4(3) . . ?
O4 N4 O3 121.1(3) . . ?
C6 N2 C7 107.2(3) . . ?
C8 N2 C7 129.0(3) . . ?
C8 N2 C6 123.5(3) . . ?
C16 C17 O6 123.4(3) . . ?
C18 C17 O6 119.7(3) . . ?
C18 C17 C16 116.8(3) . . ?
N2 C7 N1 111.3(3) . . ?
C9 C7 N1 123.7(3) . . ?
C9 C7 N2 125.0(3) . . ?
C15 C16 C17 122.7(3) . . ?
C21 C16 C17 119.4(3) . . ?
C21 C16 C15 117.8(3) . . ?
C40 C35 P1 118.9(2) . . ?
C36 C35 P1 121.7(2) . . ?
C36 C35 C40 119.4(3) . . ?
C2 C1 N1 131.3(3) . . ?
C6 C1 N1 108.3(3) . . ?
C6 C1 C2 120.3(3) . . ?
C22 C20 C19 121.5(3) . . ?
C21 C20 C19 117.7(3) . . ?
C21 C20 C22 120.7(3) . . ?
H40 C40 C35 120.01(17) . . ?
C39 C40 C35 120.0(3) . . ?
C39 C40 H40 120.01(19) . . ?
H2 C2 C1 121.33(18) . . ?
C3 C2 C1 117.3(3) . . ?
C3 C2 H2 121.3(2) . . ?
C23 C24 H24 120.24(19) . . ?
C25 C24 H24 120.24(19) . . ?
C25 C24 C23 119.5(3) . . ?
C14 C9 C7 120.6(3) . . ?
C10 C9 C7 121.2(3) . . ?
C10 C9 C14 118.2(3) . . ?
C9 C14 N3 120.9(3) . . ?
C13 C14 N3 119.0(3) . . ?
C13 C14 C9 120.0(3) . . ?
H19 C19 C20 119.45(18) . . ?
C18 C19 C20 121.1(3) . . ?
C18 C19 H19 119.45(19) . . ?
C19 C18 C17 122.4(3) . . ?
H18 C18 C17 118.80(18) . . ?
H18 C18 C19 118.80(19) . . ?
C20 C22 P1 114.41(19) . . ?
H22a C22 P1 108.66(11) . . ?
H22a C22 C20 108.66(17) . . ?
H22b C22 P1 108.66(10) . . ?
H22b C22 C20 108.66(16) . . ?
H22b C22 H22a 107.6 . . ?
C24 C23 P1 121.5(2) . . ?
C28 C23 P1 118.8(2) . . ?
C28 C23 C24 119.4(3) . . ?
C1 C6 N2 106.5(3) . . ?
C5 C6 N2 131.4(3) . . ?
C5 C6 C1 122.0(3) . . ?
C16 C15 N3 126.6(3) . . ?
H15 C15 N3 116.68(18) . . ?
H15 C15 C16 116.68(17) . . ?
H13 C13 C14 119.8(2) . . ?
C12 C13 C14 120.4(3) . . ?
C12 C13 H13 119.8(2) . . ?
C34 C29 P1 120.9(3) . . ?
C30 C29 P1 119.4(2) . . ?
C30 C29 C34 119.7(3) . . ?
C20 C21 C16 122.4(3) . . ?
H21 C21 C16 118.80(18) . . ?
H21 C21 C20 118.80(18) . . ?
H25 C25 C24 119.73(19) . . ?
C26 C25 C24 120.5(3) . . ?
C26 C25 H25 119.7(2) . . ?
H10 C10 C9 119.50(19) . . ?
C11 C10 C9 121.0(3) . . ?
C11 C10 H10 119.5(2) . . ?
H39 C39 C40 119.91(19) . . ?
C37 C39 C40 120.2(3) . . ?
C37 C39 H39 119.9(2) . . ?
C36 C38 H38 119.71(19) . . ?
C37 C38 H38 119.71(19) . . ?
C37 C38 C36 120.6(3) . . ?
H3 C3 C2 119.1(2) . . ?
C4 C3 C2 121.8(3) . . ?
C4 C3 H3 119.08(19) . . ?
C38 C36 C35 119.7(3) . . ?
H36 C36 C35 120.17(18) . . ?
H36 C36 C38 120.17(19) . . ?
H12 C12 C13 120.1(2) . . ?
C11 C12 C13 119.8(3) . . ?
C11 C12 H12 120.1(2) . . ?
H34 C34 C29 120.4(2) . . ?
C33 C34 C29 119.2(4) . . ?
C33 C34 H34 120.4(2) . . ?
C26 C27 H27 120.1(2) . . ?
C28 C27 H27 120.1(2) . . ?
C28 C27 C26 119.8(3) . . ?
C27 C26 C25 120.4(3) . . ?
H26 C26 C25 119.8(2) . . ?
H26 C26 C27 119.8(2) . . ?
H30 C30 C29 119.85(18) . . ?
C31 C30 C29 120.3(3) . . ?
C31 C30 H30 119.8(2) . . ?
C27 C28 C23 120.3(3) . . ?
H28 C28 C23 119.84(18) . . ?
H28 C28 C27 119.8(2) . . ?
C38 C37 C39 120.2(3) . . ?
H37 C37 C39 119.9(2) . . ?
H37 C37 C38 119.89(19) . . ?
C12 C11 C10 120.7(3) . . ?
H11 C11 C10 119.7(2) . . ?
H11 C11 C12 119.7(2) . . ?
H33 C33 C34 119.6(2) . . ?
C32 C33 C34 120.8(3) . . ?
C32 C33 H33 119.6(2) . . ?
H5 C5 C6 121.6(2) . . ?
C4 C5 C6 116.7(3) . . ?
C4 C5 H5 121.64(19) . . ?
H31 C31 C30 120.1(2) . . ?
C32 C31 C30 119.8(4) . . ?
C32 C31 H31 120.1(2) . . ?
C5 C4 C3 121.7(3) . . ?
H4 C4 C3 119.13(19) . . ?
H4 C4 C5 119.13(19) . . ?
C31 C32 C33 120.2(3) . . ?
H32 C32 C33 119.9(2) . . ?
H32 C32 C31 119.9(2) . . ?
H8a C8 N2 109.5 . . ?
H8b C8 N2 109.5 . . ?
H8b C8 H8a 109.5 . . ?
H8c C8 N2 109.5 . . ?
H8c C8 H8a 109.5 . . ?
H8c C8 H8b 109.5 . . ?
F1A B1 F3A 114.1(8) . . ?
F2A B1 F3A 105.6(9) . . ?
F2A B1 F1A 111.7(9) . . ?
F4A B1 F3A 110.1(8) . . ?
F4A B1 F1A 110.4(8) . . ?
F4A B1 F2A 104.3(10) . . ?
F1B B1A F3B 106.9(19) . . ?
F2B B1A F3B 110.4(18) . . ?
F2B B1A F1B 104.0(16) . . ?
F4B B1A F3B 106.3(16) . . ?
F4B B1A F1B 107.1(16) . . ?
F4B B1A F2B 121(2) . . ?
H1Bb O1B H1Ba 104.5 . . ?
H41b C41 H41a 109.5 . . ?
H41c C41 H41a 109.5 . . ?
H41c C41 H41b 109.5 . . ?
O1A C41 H41a 109.5 . . ?
O1A C41 H41b 109.5 . . ?
O1A C41 H41c 109.5 . . ?
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 O2 1.965(2) . y
Cu1 O6 1.908(2) . y
Cu1 O3 2.598(2) . y
Cu1 N1 1.971(2) . y
Cu1 N3 1.956(2) . y
P1 C35 1.786(3) . ?
P1 C22 1.815(3) . ?
P1 C23 1.794(3) . ?
P1 C29 1.798(3) . ?
O2 H2a 0.9006 . ?
O2 H2b 0.9002 . ?
O6 C17 1.306(4) . ?
O5 N4 1.265(3) . ?
O3 N4 1.251(3) . ?
O4 N4 1.247(4) . ?
N1 C7 1.338(4) . ?
N1 C1 1.392(4) . ?
N3 C14 1.431(4) . ?
N3 C15 1.293(4) . ?
N2 C7 1.363(4) . ?
N2 C6 1.387(4) . ?
N2 C8 1.465(4) . ?
C17 C16 1.432(4) . ?
C17 C18 1.408(4) . ?
C7 C9 1.463(4) . ?
C16 C15 1.427(4) . ?
C16 C21 1.406(4) . ?
C35 C40 1.393(4) . ?
C35 C36 1.395(4) . ?
C1 C2 1.398(4) . ?
C1 C6 1.398(4) . ?
C20 C19 1.413(4) . ?
C20 C22 1.515(4) . ?
C20 C21 1.379(4) . ?
C40 H40 0.9300 . ?
C40 C39 1.375(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.380(4) . ?
C24 H24 0.9300 . ?
C24 C23 1.397(4) . ?
C24 C25 1.387(5) . ?
C9 C14 1.403(4) . ?
C9 C10 1.401(4) . ?
C14 C13 1.392(4) . ?
C19 H19 0.9300 . ?
C19 C18 1.366(4) . ?
C18 H18 0.9300 . ?
C22 H22a 0.9700 . ?
C22 H22b 0.9700 . ?
C23 C28 1.392(4) . ?
C6 C5 1.398(4) . ?
C15 H15 0.9300 . ?
C13 H13 0.9300 . ?
C13 C12 1.392(5) . ?
C29 C34 1.399(4) . ?
C29 C30 1.388(5) . ?
C21 H21 0.9300 . ?
C25 H25 0.9300 . ?
C25 C26 1.374(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.378(5) . ?
C39 H39 0.9300 . ?
C39 C37 1.381(5) . ?
C38 H38 0.9300 . ?
C38 C36 1.379(4) . ?
C38 C37 1.367(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.393(5) . ?
C36 H36 0.9300 . ?
C12 H12 0.9300 . ?
C12 C11 1.368(5) . ?
C34 H34 0.9300 . ?
C34 C33 1.378(5) . ?
C27 H27 0.9300 . ?
C27 C26 1.381(5) . ?
C27 C28 1.384(5) . ?
C26 H26 0.9300 . ?
C30 H30 0.9300 . ?
C30 C31 1.384(5) . ?
C28 H28 0.9300 . ?
C37 H37 0.9300 . ?
C11 H11 0.9300 . ?
C33 H33 0.9300 . ?
C33 C32 1.383(5) . ?
C5 H5 0.9300 . ?
C5 C4 1.376(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.375(5) . ?
C4 H4 0.9300 . ?
C32 H32 0.9300 . ?
C8 H8a 0.9600 . ?
C8 H8b 0.9600 . ?
C8 H8c 0.9600 . ?
F3A B1 1.382(11) . ?
F1A B1 1.348(10) . ?
F2A B1 1.417(17) . ?
F4A B1 1.318(15) . ?
B1A F3B 1.42(2) . ?
B1A F1B 1.39(2) . ?
B1A F2B 1.32(4) . ?
B1A F4B 1.45(3) . ?
O1B H1Ba 0.8498 . ?
O1B H1Bb 0.8501 . ?
C41 H41a 0.9600 . ?
C41 H41b 0.9600 . ?
C41 H41c 0.9600 . ?
C41 O1A 1.35(4) . ?
O1A H1A 0.8200 . ?
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 O6 C17 C16 -21.1(2) . . . . ?
Cu1 O6 C17 C18 161.3(2) . . . . ?
Cu1 O3 N4 O5 -16.6(2) . . . . ?
Cu1 O3 N4 O4 164.9(2) . . . . ?
Cu1 N1 C7 N2 -165.6(2) . . . . ?
Cu1 N1 C7 C9 14.0(3) . . . . ?
Cu1 N1 C1 C2 -14.1(3) . . . . ?
Cu1 N1 C1 C6 164.3(3) . . . . ?
Cu1 N3 C14 C9 40.7(2) . . . . ?
Cu1 N3 C14 C13 -136.9(2) . . . . ?
Cu1 N3 C15 C16 8.3(3) . . . . ?
P1 C35 C40 C39 178.0(3) . . . . ?
P1 C35 C36 C38 -178.0(3) . . . . ?
P1 C22 C20 C19 -77.9(2) . . . . ?
P1 C22 C20 C21 107.0(2) . . . . ?
P1 C23 C24 C25 173.1(2) . . . . ?
P1 C23 C28 C27 -174.2(2) . . . . ?
P1 C29 C34 C33 -177.4(3) . . . . ?
P1 C29 C30 C31 176.0(3) . . . . ?
O6 C17 C16 C15 -1.9(3) . . . . ?
O6 C17 C16 C21 -179.4(3) . . . . ?
O6 C17 C18 C19 -179.2(3) . . . . ?
N1 C7 N2 C6 0.9(3) . . . . ?
N1 C7 N2 C8 174.7(3) . . . . ?
N1 C7 C9 C14 -33.6(4) . . . . ?
N1 C7 C9 C10 145.9(3) . . . . ?
N1 C1 C2 C3 176.6(3) . . . . ?
N1 C1 C6 N2 0.5(3) . . . . ?
N1 C1 C6 C5 -176.7(2) . . . . ?
N3 C14 C9 C7 3.6(3) . . . . ?
N3 C14 C9 C10 -176.0(3) . . . . ?
N3 C14 C13 C12 176.7(3) . . . . ?
N3 C15 C16 C17 8.5(4) . . . . ?
N3 C15 C16 C21 -173.9(3) . . . . ?
N2 C7 C9 C14 145.9(3) . . . . ?
N2 C7 C9 C10 -34.6(4) . . . . ?
N2 C6 C1 C2 179.2(2) . . . . ?
N2 C6 C5 C4 -177.2(4) . . . . ?
C17 C16 C21 C20 -1.3(3) . . . . ?
C17 C18 C19 C20 -1.3(3) . . . . ?
C7 C9 C14 C13 -178.9(3) . . . . ?
C7 C9 C10 C11 179.6(3) . . . . ?
C16 C21 C20 C19 3.1(3) . . . . ?
C16 C21 C20 C22 178.4(3) . . . . ?
C35 C40 C39 C37 -0.0(4) . . . . ?
C35 C36 C38 C37 0.1(4) . . . . ?
C1 C2 C3 C4 0.3(4) . . . . ?
C1 C6 C5 C4 -0.8(4) . . . . ?
C40 C39 C37 C38 -0.0(4) . . . . ?
C2 C3 C4 C5 0.9(4) . . . . ?
C24 C23 C28 C27 -0.3(4) . . . . ?
C24 C25 C26 C27 -0.7(4) . . . . ?
C9 C14 C13 C12 -0.9(4) . . . . ?
C9 C10 C11 C12 -0.5(4) . . . . ?
C14 C13 C12 C11 -0.5(4) . . . . ?
C23 C28 C27 C26 0.7(4) . . . . ?
C6 C5 C4 C3 -0.6(4) . . . . ?
C13 C12 C11 C10 1.2(4) . . . . ?
C29 C34 C33 C32 1.0(4) . . . . ?
C29 C30 C31 C32 1.8(4) . . . . ?
C25 C26 C27 C28 -0.2(4) . . . . ?
C39 C37 C38 C36 -0.0(4) . . . . ?
C34 C33 C32 C31 -2.4(4) . . . . ?
C30 C31 C32 C33 0.9(4) . . . . ?
loop_
_restr_rigu_atom_site_label_1
_restr_rigu_atom_site_label_2
_restr_rigu_target_weight_param
_restr_rigu_u13_diff
_restr_rigu_u23_diff
_restr_rigu_u33_diff
F3A F1A 0.010000 -0.100979 0.038001 0.014552
F3A F2A 0.010000 -0.031343 -0.004506 -0.018741
F3A F4A 0.010000 -0.052485 0.013328 0.012352
F3A B1 0.010000 0.010541 -0.003738 0.004249
F1A F2A 0.010000 0.006500 0.002189 0.000649
F1A F4A 0.010000 -0.000264 0.039118 -0.005191
F1A B1 0.010000 -0.018693 -0.001675 -0.000942
F2A F4A 0.010000 -0.002356 -0.067370 0.002423
F2A B1 0.010000 -0.009912 -0.015148 0.016488
F4A B1 0.010000 -0.010821 -0.002581 0.002783
B1A F3B 0.010000 0.001907 -0.014656 0.002082
B1A F1B 0.010000 0.015164 -0.002465 -0.003704
B1A F2B 0.010000 0.005795 0.003010 0.001208
B1A F4B 0.010000 -0.001511 -0.014399 -0.013785
F3B F1B 0.010000 -0.043683 -0.008557 0.018927
F3B F2B 0.010000 -0.044181 0.018090 0.032490
F3B F4B 0.010000 -0.013329 0.011198 -0.014201
F1B F2B 0.010000 0.041564 0.005395 0.022193
F1B F4B 0.010000 -0.004062 0.022869 -0.008296
F2B F4B 0.010000 0.000037 -0.032877 -0.025595
