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#$Date: 2024-09-02 12:36:32 +0300 (Mon, 02 Sep 2024) $
#$Revision: 294326 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/42/7244259.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_7244259
loop_
_publ_author_name
'Sun, Zhen-Zhou'
'Zhu, Ning'
'Pan, Xun'
'Hu, Fu-Zhen'
'Wang, Guo'
'Yang, Yu-Ping'
'Qiu, Qi-Ming'
'Li, Zhong-Feng'
'Xin, Xiu-Lan'
'Liu, Jian-Ming'
'Li, Xiao-Qi'
'Jin, Qiong-Hua'
'Ren, Zhi-Gang'
'Zhou, Qing-Li'
_publ_section_title
;
 Designing luminescent diimine-Cu(i)--phosphine complexes by tuning
 N-ligand and counteranions: correlation of weak interactions,
 luminescence and THz absorption spectra
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D1CE01574E
_journal_year                    2022
_chemical_formula_moiety         'C61 H52 Cu2 N8 P2, 2(C H3 O), C H4 O'
_chemical_formula_sum            'C64 H62 Cu2 N8 O3 P2'
_chemical_formula_weight         1180.23
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-11-21
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-04-02 deposited with the CCDC.	2022-01-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.466(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.7324(2)
_cell_length_b                   20.7132(3)
_cell_length_c                   23.3587(4)
_cell_measurement_reflns_used    20599
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.614
_cell_measurement_theta_min      3.845
_cell_volume                     5650.72(16)
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            22763
_diffrn_reflns_point_group_measured_fraction_full 0.911
_diffrn_reflns_point_group_measured_fraction_max 0.874
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.130
_diffrn_reflns_theta_min         3.802
_exptl_absorpt_coefficient_mu    1.896
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.09738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_description       block
_exptl_crystal_F_000             2456
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.855
_refine_diff_density_min         -0.777
_refine_diff_density_rms         0.113
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.06(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     716
_refine_ls_number_reflns         10043
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0827
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.1854P)²+5.2003P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2124
_refine_ls_wR_factor_ref         0.2129
_reflns_Friedel_coverage         0.790
_reflns_Friedel_fraction_full    0.823
_reflns_Friedel_fraction_max     0.772
_reflns_number_gt                9905
_reflns_number_total             10043
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce01574e2.cif
_cod_data_source_block           1_a
_cod_original_cell_volume        5650.71(16)
_cod_depositor_comments
;
It seems clear that the carbon and nitrogen atoms of cyanide
anions are missasigned, monodentate cyanide always bind via the
carbon atom.
miguel.
;
_cod_database_code               7244259
_shelxl_version_number           2013-2
_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.
;
_shelx_estimated_absorpt_t_max   0.703
_shelx_estimated_absorpt_t_min   0.600
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C35(H35A,H35B)
2.b Me refined with riding coordinates:
 C60(H60A,H60B,H60C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C61(H61A,H61B,
 H61C)
2.c Aromatic/amide H refined with riding coordinates:
 C49(H49), C31(H31), C9(H9), C50(H50), C23(H23), C24(H24), C26(H26), C2(H2),
 C27(H27), C53(H53), C57(H57), C28(H28), C32(H32), C18(H18), C34(H34), C11(H11),
  C46(H46), C47(H47), C58(H58), C44(H44), C41(H41), C10(H10), C45(H45), C8(H8),
 C52(H52), C37(H37), C38(H38), C40(H40), C43(H43), C3(H3), C21(H21), C33(H33),
 C22(H22), C39(H39), C20(H20), C19(H19)
2.d Idealised Me refined as rotating group:
 C64(H64A,H64B,H64C), C63(H63A,H63B,H63C), C65(H65A,H65B,H65C)
2.e Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
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 0.44700(7) 0.31943(5) 0.55663(4) 0.0240(3) Uani 1 1 d . . . . .
Cu2 Cu 0.43192(8) 0.61481(5) 0.40608(4) 0.0244(3) Uani 1 1 d . . . . .
P1 P 0.55669(12) 0.40564(8) 0.54307(7) 0.0201(3) Uani 1 1 d . . . . .
P2 P 0.36163(13) 0.51742(8) 0.38082(7) 0.0215(3) Uani 1 1 d . . . . .
N2 N 0.3000(5) 0.3053(3) 0.4976(3) 0.0250(11) Uani 1 1 d . . . . .
N7 N 0.4271(5) 0.6415(3) 0.4923(3) 0.0257(12) Uani 1 1 d . . . . .
N4 N 0.3693(5) 0.4729(3) 0.4946(2) 0.0211(10) Uani 1 1 d . . . . .
N1 N 0.3185(5) 0.3393(3) 0.6106(3) 0.0246(11) Uani 1 1 d . . . . .
N6 N 0.6097(5) 0.6190(3) 0.4333(3) 0.0256(12) Uani 1 1 d . . . . .
N5 N 0.2846(5) 0.5048(3) 0.5760(3) 0.0290(12) Uani 1 1 d . . . . .
C30 C 0.2703(6) 0.4843(3) 0.5212(3) 0.0229(13) Uani 1 1 d . . . . .
C56 C 0.6300(6) 0.6350(3) 0.4900(3) 0.0237(13) Uani 1 1 d . . . . .
C49 C 0.8122(7) 0.6143(4) 0.4281(4) 0.0313(16) Uani 1 1 d . . . . .
H49 H 0.8739 0.6061 0.4055 0.038 Uiso 1 1 calc R . . . .
C16 C 0.5835(8) 0.2070(5) 0.6157(4) 0.046(2) Uani 1 1 d . . . . .
C62 C 0.3516(8) 0.7261(4) 0.3237(3) 0.0350(17) Uani 1 1 d . . . . .
C5 C 0.2015(6) 0.3175(3) 0.5231(3) 0.0262(14) Uani 1 1 d . . . . .
C25 C 0.6541(5) 0.3967(3) 0.4864(3) 0.0221(12) Uani 1 1 d . . . . .
C29 C 0.4809(5) 0.4833(3) 0.5251(3) 0.0203(12) Uani 1 1 d . . . . .
H29A H 0.4721 0.5074 0.5610 0.024 Uiso 1 1 calc R . . . .
H29B H 0.5278 0.5099 0.5010 0.024 Uiso 1 1 calc R . . . .
C55 C 0.5324(6) 0.6470(3) 0.5212(3) 0.0251(13) Uani 1 1 d . . . . .
C6 C 0.2115(6) 0.3349(3) 0.5827(3) 0.0243(13) Uani 1 1 d . . . . .
C1 C 0.2933(6) 0.2864(3) 0.4434(3) 0.0281(14) Uani 1 1 d . . . . .
C31 C 0.1610(6) 0.4747(4) 0.4924(3) 0.0289(14) Uani 1 1 d . . . . .
H31 H 0.1519 0.4594 0.4538 0.035 Uiso 1 1 calc R . . . .
C59 C 0.3352(6) 0.6538(3) 0.5203(3) 0.0272(14) Uani 1 1 d . . . . .
C35 C 0.3677(6) 0.4509(3) 0.4362(3) 0.0231(13) Uani 1 1 d . . . . .
H35A H 0.3005 0.4224 0.4277 0.028 Uiso 1 1 calc R . . . .
H35B H 0.4372 0.4246 0.4326 0.028 Uiso 1 1 calc R . . . .
C54 C 0.5497(6) 0.6648(3) 0.5800(3) 0.0266(14) Uani 1 1 d . . . . .
C9 C -0.0077(6) 0.3220(4) 0.5222(4) 0.0343(17) Uani 1 1 d . . . . .
H9 H -0.0814 0.3186 0.5017 0.041 Uiso 1 1 calc R . . . .
C50 C 0.8338(7) 0.6291(4) 0.4850(4) 0.0316(15) Uani 1 1 d . . . . .
H50 H 0.9103 0.6312 0.5023 0.038 Uiso 1 1 calc R . . . .
C23 C 0.7912(6) 0.4385(4) 0.4240(3) 0.0279(14) Uani 1 1 d . . . . .
H23 H 0.8351 0.4736 0.4117 0.033 Uiso 1 1 calc R . . . .
C7 C 0.1120(6) 0.3447(4) 0.6108(3) 0.0292(14) Uani 1 1 d . . . . .
C48 C 0.6970(6) 0.6111(3) 0.4024(3) 0.0254(13) Uani 1 1 d . . . . .
C24 C 0.7198(5) 0.4476(3) 0.4676(3) 0.0235(13) Uani 1 1 d . . . . .
H24 H 0.7157 0.4889 0.4850 0.028 Uiso 1 1 calc R . . . .
C12 C 0.3309(6) 0.3514(4) 0.6669(3) 0.0285(14) Uani 1 1 d . . . . .
C26 C 0.6660(6) 0.3360(4) 0.4619(3) 0.0261(13) Uani 1 1 d . . . . .
H26 H 0.6255 0.3004 0.4757 0.031 Uiso 1 1 calc R . . . .
C42 C 0.4294(6) 0.4791(3) 0.3214(3) 0.0237(13) Uani 1 1 d . . . . .
C2 C 0.1854(7) 0.2795(3) 0.4106(3) 0.0307(15) Uani 1 1 d . . . . .
H2 H 0.1823 0.2668 0.3714 0.037 Uiso 1 1 calc R . . . .
C17 C 0.6619(6) 0.4305(4) 0.6018(3) 0.0286(14) Uani 1 1 d . . . . .
C27 C 0.7358(6) 0.3264(4) 0.4177(4) 0.0301(15) Uani 1 1 d . . . . .
H27 H 0.7409 0.2850 0.4007 0.036 Uiso 1 1 calc R . . . .
C51 C 0.7404(7) 0.6413(4) 0.5180(3) 0.0296(14) Uani 1 1 d . . . . .
C53 C 0.6646(7) 0.6716(4) 0.6065(3) 0.0328(16) Uani 1 1 d . . . . .
H53 H 0.6765 0.6843 0.6457 0.039 Uiso 1 1 calc R . . . .
C57 C 0.4509(7) 0.6765(4) 0.6089(3) 0.0346(17) Uani 1 1 d . . . . .
H57 H 0.4578 0.6883 0.6483 0.041 Uiso 1 1 calc R . . . .
C60 C 0.2195(7) 0.6499(4) 0.4869(3) 0.0308(15) Uani 1 1 d . . . . .
H60A H 0.1600 0.6599 0.5123 0.046 Uiso 1 1 calc R . . . .
H60B H 0.2075 0.6062 0.4713 0.046 Uiso 1 1 calc R . . . .
H60C H 0.2155 0.6810 0.4551 0.046 Uiso 1 1 calc R . . . .
O2 O 0.3307(8) 0.8365(4) 0.2549(4) 0.067(2) Uani 1 1 d . . . . .
C28 C 0.7984(6) 0.3781(4) 0.3984(3) 0.0279(14) Uani 1 1 d . . . . .
H28 H 0.8456 0.3721 0.3680 0.033 Uiso 1 1 calc R . . . .
C36 C 0.2095(6) 0.5154(4) 0.3531(3) 0.0283(14) Uani 1 1 d . . . . .
C32 C 0.0668(7) 0.4882(4) 0.5219(4) 0.0363(17) Uani 1 1 d . . . . .
H32 H -0.0082 0.4813 0.5037 0.044 Uiso 1 1 calc R . . . .
N3 N 0.5295(7) 0.2435(4) 0.5864(4) 0.0486(19) Uani 1 1 d . . . . .
C18 C 0.6999(6) 0.4943(5) 0.6089(3) 0.0332(16) Uani 1 1 d . . . . .
H18 H 0.6637 0.5273 0.5855 0.040 Uiso 1 1 calc R . . . .
C34 C 0.1893(8) 0.5183(4) 0.6023(4) 0.0388(18) Uani 1 1 d . . . . .
H34 H 0.1993 0.5338 0.6408 0.047 Uiso 1 1 calc R . . . .
C11 C 0.2342(7) 0.3608(5) 0.6978(4) 0.0369(17) Uani 1 1 d . . . . .
H11 H 0.2443 0.3691 0.7380 0.044 Uiso 1 1 calc R . . . .
C46 C 0.5865(6) 0.4232(4) 0.2845(3) 0.0316(15) Uani 1 1 d . . . . .
H46 H 0.6551 0.3989 0.2915 0.038 Uiso 1 1 calc R . . . .
C47 C 0.5295(6) 0.4448(4) 0.3306(3) 0.0301(15) Uani 1 1 d . . . . .
H47 H 0.5603 0.4356 0.3688 0.036 Uiso 1 1 calc R . . . .
C58 C 0.3450(7) 0.6707(4) 0.5788(3) 0.0312(15) Uani 1 1 d . . . . .
H58 H 0.2780 0.6781 0.5977 0.037 Uiso 1 1 calc R . . . .
C14 C 0.4499(6) 0.3557(5) 0.6965(3) 0.0358(17) Uani 1 1 d . . . . .
H14A H 0.4459 0.3646 0.7375 0.054 Uiso 1 1 calc R . . . .
H14B H 0.4916 0.3906 0.6794 0.054 Uiso 1 1 calc R . . . .
H14C H 0.4899 0.3147 0.6921 0.054 Uiso 1 1 calc R . . . .
C44 C 0.4433(8) 0.4707(6) 0.2188(4) 0.045(2) Uani 1 1 d . . . . .
H44 H 0.4132 0.4798 0.1805 0.054 Uiso 1 1 calc R . . . .
C41 C 0.1473(7) 0.5719(4) 0.3465(3) 0.0329(16) Uani 1 1 d . . . . .
H41 H 0.1838 0.6123 0.3541 0.039 Uiso 1 1 calc R . . . .
C10 C 0.1265(6) 0.3581(4) 0.6702(4) 0.0343(16) Uani 1 1 d . . . . .
H10 H 0.0617 0.3652 0.6908 0.041 Uiso 1 1 calc R . . . .
C45 C 0.5438(7) 0.4369(4) 0.2289(3) 0.0354(16) Uani 1 1 d . . . . .
H45 H 0.5838 0.4231 0.1975 0.042 Uiso 1 1 calc R . . . .
C8 C 0.0021(6) 0.3381(4) 0.5789(4) 0.0338(16) Uani 1 1 d . . . . .
H8 H -0.0652 0.3452 0.5977 0.041 Uiso 1 1 calc R . . . .
C52 C 0.7556(7) 0.6603(4) 0.5771(3) 0.0311(15) Uani 1 1 d . . . . .
H52 H 0.8308 0.6651 0.5957 0.037 Uiso 1 1 calc R . . . .
C15 C 0.4016(7) 0.2722(4) 0.4173(4) 0.0332(15) Uani 1 1 d . . . . .
H15A H 0.3836 0.2589 0.3771 0.050 Uiso 1 1 calc R . . . .
H15B H 0.4428 0.2373 0.4387 0.050 Uiso 1 1 calc R . . . .
H15C H 0.4496 0.3110 0.4187 0.050 Uiso 1 1 calc R . . . .
C4 C 0.0923(6) 0.3100(4) 0.4931(3) 0.0285(14) Uani 1 1 d . . . . .
C37 C 0.1550(6) 0.4560(4) 0.3397(3) 0.0337(16) Uani 1 1 d . . . . .
H37 H 0.1983 0.4171 0.3424 0.040 Uiso 1 1 calc R . . . .
O1 O 0.9249(10) 0.2888(4) 0.7752(4) 0.076(3) Uani 1 1 d . . . . .
H1 H 0.8692 0.2654 0.7633 0.113 Uiso 1 1 calc GR . . . .
N8 N 0.3824(7) 0.6845(4) 0.3538(3) 0.0425(17) Uani 1 1 d . . . . .
C38 C 0.0380(7) 0.4536(6) 0.3224(3) 0.044(2) Uani 1 1 d . . . . .
H38 H 0.0008 0.4137 0.3132 0.053 Uiso 1 1 calc R . . . .
C40 C 0.0303(7) 0.5694(6) 0.3285(3) 0.046(2) Uani 1 1 d . . . . .
H40 H -0.0121 0.6084 0.3230 0.055 Uiso 1 1 calc R . . . .
C61 C 0.6736(7) 0.5980(4) 0.3393(3) 0.0334(16) Uani 1 1 d . . . . .
H61A H 0.7463 0.5933 0.3222 0.050 Uiso 1 1 calc R . . . .
H61B H 0.6302 0.6341 0.3208 0.050 Uiso 1 1 calc R . . . .
H61C H 0.6289 0.5582 0.3335 0.050 Uiso 1 1 calc R . . . .
C43 C 0.3852(7) 0.4919(4) 0.2647(3) 0.0360(17) Uani 1 1 d . . . . .
H43 H 0.3154 0.5150 0.2575 0.043 Uiso 1 1 calc R . . . .
C3 C 0.0868(7) 0.2910(4) 0.4351(4) 0.0336(16) Uani 1 1 d . . . . .
H3 H 0.0147 0.2862 0.4132 0.040 Uiso 1 1 calc R . . . .
C21 C 0.8037(7) 0.4012(6) 0.6800(4) 0.053(3) Uani 1 1 d . . . . .
H21 H 0.8383 0.3694 0.7053 0.063 Uiso 1 1 calc R . . . .
C33 C 0.0808(7) 0.5114(5) 0.5775(4) 0.0412(19) Uani 1 1 d . . . . .
H33 H 0.0167 0.5221 0.5977 0.049 Uiso 1 1 calc R . . . .
C22 C 0.7129(7) 0.3838(5) 0.6382(4) 0.0393(19) Uani 1 1 d . . . . .
H22 H 0.6873 0.3403 0.6352 0.047 Uiso 1 1 calc R . . . .
C39 C -0.0232(7) 0.5118(6) 0.3190(4) 0.048(2) Uani 1 1 d . . . . .
H39 H -0.1038 0.5109 0.3098 0.058 Uiso 1 1 calc R . . . .
C20 C 0.8414(8) 0.4636(6) 0.6840(4) 0.049(2) Uani 1 1 d . . . . .
H20 H 0.9043 0.4743 0.7109 0.058 Uiso 1 1 calc R . . . .
C19 C 0.7903(8) 0.5102(5) 0.6500(4) 0.044(2) Uani 1 1 d . . . . .
H19 H 0.8158 0.5537 0.6539 0.053 Uiso 1 1 calc R . . . .
O3 O 0.7537(9) 0.2184(5) 0.7130(4) 0.074(2) Uani 1 1 d . . . . .
C64 C 0.4138(11) 0.8234(6) 0.2216(5) 0.055(2) Uani 1 1 d . . . . .
H64A H 0.4304 0.8620 0.1997 0.083 Uiso 1 1 calc GR . . . .
H64B H 0.3893 0.7884 0.1950 0.083 Uiso 1 1 calc GR . . . .
H64C H 0.4829 0.8102 0.2457 0.083 Uiso 1 1 calc GR . . . .
C63 C 1.0275(13) 0.2509(6) 0.7803(6) 0.068(3) Uani 1 1 d . . . . .
H63A H 1.0847 0.2715 0.8077 0.103 Uiso 1 1 calc GR . . . .
H63B H 1.0574 0.2476 0.7426 0.103 Uiso 1 1 calc GR . . . .
H63C H 1.0105 0.2076 0.7941 0.103 Uiso 1 1 calc GR . . . .
C65 C 0.7489(14) 0.1599(7) 0.7378(7) 0.075(4) Uani 1 1 d . . . . .
H65A H 0.7931 0.1606 0.7755 0.113 Uiso 1 1 calc GR . . . .
H65B H 0.7810 0.1275 0.7134 0.113 Uiso 1 1 calc GR . . . .
H65C H 0.6690 0.1491 0.7424 0.113 Uiso 1 1 calc GR . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N2 Cu1 P1 117.37(17) . . ?
N1 Cu1 P1 112.57(18) . . ?
N1 Cu1 N2 80.3(2) . . ?
N3 Cu1 P1 115.0(3) . . ?
N3 Cu1 N2 117.9(3) . . ?
N3 Cu1 N1 107.9(3) . . ?
N7 Cu2 P2 116.62(17) . . ?
N7 Cu2 N6 79.5(2) . . ?
N6 Cu2 P2 116.29(17) . . ?
N8 Cu2 P2 115.1(2) . . ?
N8 Cu2 N7 112.0(3) . . ?
N8 Cu2 N6 112.5(3) . . ?
C25 P1 Cu1 115.2(2) . . ?
C25 P1 C29 103.8(3) . . ?
C29 P1 Cu1 116.8(2) . . ?
C17 P1 Cu1 118.3(3) . . ?
C17 P1 C25 98.5(3) . . ?
C17 P1 C29 101.5(3) . . ?
C35 P2 Cu2 119.3(2) . . ?
C42 P2 Cu2 114.3(2) . . ?
C42 P2 C35 102.2(3) . . ?
C36 P2 Cu2 115.7(3) . . ?
C36 P2 C35 101.3(3) . . ?
C36 P2 C42 101.5(3) . . ?
C5 N2 Cu1 110.9(5) . . ?
C1 N2 Cu1 129.3(5) . . ?
C1 N2 C5 119.7(6) . . ?
C55 N7 Cu2 113.2(5) . . ?
C59 N7 Cu2 128.1(5) . . ?
C59 N7 C55 118.6(6) . . ?
C30 N4 C29 120.8(5) . . ?
C30 N4 C35 122.9(5) . . ?
C35 N4 C29 116.3(5) . . ?
C6 N1 Cu1 112.5(5) . . ?
C12 N1 Cu1 127.8(5) . . ?
C12 N1 C6 119.6(6) . . ?
C56 N6 Cu2 112.1(5) . . ?
C48 N6 Cu2 128.5(5) . . ?
C48 N6 C56 119.3(6) . . ?
C30 N5 C34 117.6(7) . . ?
N4 C30 C31 121.7(6) . . ?
N5 C30 N4 116.5(6) . . ?
N5 C30 C31 121.8(6) . . ?
N6 C56 C55 117.4(6) . . ?
N6 C56 C51 123.0(7) . . ?
C51 C56 C55 119.6(6) . . ?
C50 C49 H49 120.0 . . ?
C50 C49 C48 120.1(7) . . ?
C48 C49 H49 120.0 . . ?
N2 C5 C6 118.3(7) . . ?
N2 C5 C4 121.8(7) . . ?
C4 C5 C6 119.8(6) . . ?
C24 C25 P1 123.2(5) . . ?
C26 C25 P1 118.6(5) . . ?
C26 C25 C24 118.1(6) . . ?
P1 C29 H29A 109.2 . . ?
P1 C29 H29B 109.2 . . ?
N4 C29 P1 111.9(4) . . ?
N4 C29 H29A 109.2 . . ?
N4 C29 H29B 109.2 . . ?
H29A C29 H29B 107.9 . . ?
N7 C55 C56 117.8(6) . . ?
N7 C55 C54 123.0(6) . . ?
C54 C55 C56 119.3(6) . . ?
N1 C6 C5 117.9(6) . . ?
N1 C6 C7 122.4(7) . . ?
C7 C6 C5 119.7(6) . . ?
N2 C1 C2 121.0(7) . . ?
N2 C1 C15 118.5(7) . . ?
C2 C1 C15 120.5(7) . . ?
C30 C31 H31 121.1 . . ?
C32 C31 C30 117.9(7) . . ?
C32 C31 H31 121.1 . . ?
N7 C59 C60 117.7(7) . . ?
N7 C59 C58 121.9(7) . . ?
C58 C59 C60 120.4(7) . . ?
P2 C35 H35A 108.6 . . ?
P2 C35 H35B 108.6 . . ?
N4 C35 P2 114.5(5) . . ?
N4 C35 H35A 108.6 . . ?
N4 C35 H35B 108.6 . . ?
H35A C35 H35B 107.6 . . ?
C55 C54 C53 119.0(7) . . ?
C57 C54 C55 117.2(7) . . ?
C57 C54 C53 123.7(7) . . ?
C8 C9 H9 119.8 . . ?
C8 C9 C4 120.5(7) . . ?
C4 C9 H9 119.8 . . ?
C49 C50 H50 120.4 . . ?
C49 C50 C51 119.2(7) . . ?
C51 C50 H50 120.4 . . ?
C24 C23 H23 120.0 . . ?
C24 C23 C28 120.0(7) . . ?
C28 C23 H23 120.0 . . ?
C6 C7 C10 117.4(7) . . ?
C6 C7 C8 119.3(7) . . ?
C10 C7 C8 123.3(7) . . ?
N6 C48 C49 121.2(7) . . ?
N6 C48 C61 118.8(7) . . ?
C49 C48 C61 120.0(6) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 C25 121.0(7) . . ?
C23 C24 H24 119.5 . . ?
N1 C12 C11 120.8(7) . . ?
N1 C12 C14 118.5(6) . . ?
C11 C12 C14 120.8(7) . . ?
C25 C26 H26 119.3 . . ?
C25 C26 C27 121.5(7) . . ?
C27 C26 H26 119.3 . . ?
C47 C42 P2 122.0(5) . . ?
C47 C42 C43 118.7(7) . . ?
C43 C42 P2 118.9(5) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.2(7) . . ?
C3 C2 H2 119.9 . . ?
C18 C17 P1 122.6(6) . . ?
C22 C17 P1 119.0(7) . . ?
C22 C17 C18 118.2(7) . . ?
C26 C27 H27 120.2 . . ?
C26 C27 C28 119.6(7) . . ?
C28 C27 H27 120.2 . . ?
C56 C51 C50 117.1(7) . . ?
C56 C51 C52 120.1(7) . . ?
C50 C51 C52 122.8(7) . . ?
C54 C53 H53 119.3 . . ?
C52 C53 C54 121.4(7) . . ?
C52 C53 H53 119.3 . . ?
C54 C57 H57 120.6 . . ?
C58 C57 C54 118.9(7) . . ?
C58 C57 H57 120.6 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C23 C28 C27 119.8(7) . . ?
C23 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C41 C36 P2 120.4(6) . . ?
C41 C36 C37 119.4(7) . . ?
C37 C36 P2 120.2(6) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 C31 120.7(7) . . ?
C33 C32 H32 119.7 . . ?
C16 N3 Cu1 163.8(9) . . ?
C17 C18 H18 119.5 . . ?
C17 C18 C19 121.1(8) . . ?
C19 C18 H18 119.5 . . ?
N5 C34 H34 117.7 . . ?
C33 C34 N5 124.5(8) . . ?
C33 C34 H34 117.7 . . ?
C12 C11 H11 119.9 . . ?
C10 C11 C12 120.3(8) . . ?
C10 C11 H11 119.9 . . ?
C47 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
C45 C46 C47 120.3(7) . . ?
C42 C47 C46 120.8(7) . . ?
C42 C47 H47 119.6 . . ?
C46 C47 H47 119.6 . . ?
C59 C58 H58 119.8 . . ?
C57 C58 C59 120.4(7) . . ?
C57 C58 H58 119.8 . . ?
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 . . ?
C45 C44 H44 119.8 . . ?
C45 C44 C43 120.3(8) . . ?
C43 C44 H44 119.9 . . ?
C36 C41 H41 120.1 . . ?
C36 C41 C40 119.8(9) . . ?
C40 C41 H41 120.1 . . ?
C7 C10 H10 120.2 . . ?
C11 C10 C7 119.6(7) . . ?
C11 C10 H10 120.2 . . ?
C46 C45 H45 120.1 . . ?
C44 C45 C46 119.7(7) . . ?
C44 C45 H45 120.1 . . ?
C9 C8 C7 121.2(7) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C51 C52 H52 119.7 . . ?
C53 C52 C51 120.6(7) . . ?
C53 C52 H52 119.7 . . ?
C1 C15 H15A 109.5 . . ?
C1 C15 H15B 109.5 . . ?
C1 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C5 C4 C9 119.5(7) . . ?
C3 C4 C5 117.8(7) . . ?
C3 C4 C9 122.7(7) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 C36 120.6(9) . . ?
C38 C37 H37 119.7 . . ?
C63 O1 H1 109.5 . . ?
C62 N8 Cu2 178.6(8) . . ?
C37 C38 H38 120.9 . . ?
C37 C38 C39 118.2(10) . . ?
C39 C38 H38 120.9 . . ?
C41 C40 H40 119.8 . . ?
C39 C40 C41 120.4(9) . . ?
C39 C40 H40 119.8 . . ?
C48 C61 H61A 109.5 . . ?
C48 C61 H61B 109.5 . . ?
C48 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C42 C43 H43 119.9 . . ?
C44 C43 C42 120.2(7) . . ?
C44 C43 H43 119.9 . . ?
C2 C3 C4 119.4(7) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.2(9) . . ?
C32 C33 H33 121.3 . . ?
C34 C33 C32 117.5(8) . . ?
C34 C33 H33 121.3 . . ?
C17 C22 C21 119.7(9) . . ?
C17 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C38 C39 H39 119.3 . . ?
C40 C39 C38 121.4(8) . . ?
C40 C39 H39 119.3 . . ?
C21 C20 H20 119.5 . . ?
C19 C20 C21 120.9(8) . . ?
C19 C20 H20 119.5 . . ?
C18 C19 H19 120.1 . . ?
C20 C19 C18 119.8(10) . . ?
C20 C19 H19 120.1 . . ?
O2 C64 H64A 109.5 . . ?
O2 C64 H64B 109.5 . . ?
O2 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
O1 C63 H63A 109.5 . . ?
O1 C63 H63B 109.5 . . ?
O1 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
O3 C65 H65A 109.5 . . ?
O3 C65 H65B 109.5 . . ?
O3 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 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 P1 2.2411(18) . ?
Cu1 N2 2.123(6) . ?
Cu1 N1 2.095(6) . ?
Cu1 N3 1.941(9) . ?
Cu2 P2 2.2372(19) . ?
Cu2 N7 2.095(6) . ?
Cu2 N6 2.123(7) . ?
Cu2 N8 1.943(8) . ?
P1 C25 1.839(7) . ?
P1 C29 1.866(7) . ?
P1 C17 1.830(8) . ?
P2 C35 1.887(7) . ?
P2 C42 1.843(7) . ?
P2 C36 1.840(8) . ?
N2 C5 1.373(9) . ?
N2 C1 1.319(10) . ?
N7 C55 1.355(10) . ?
N7 C59 1.338(9) . ?
N4 C30 1.389(9) . ?
N4 C29 1.446(8) . ?
N4 C35 1.437(8) . ?
N1 C6 1.361(9) . ?
N1 C12 1.333(10) . ?
N6 C56 1.365(9) . ?
N6 C48 1.319(10) . ?
N5 C30 1.344(9) . ?
N5 C34 1.356(10) . ?
C30 C31 1.405(9) . ?
C56 C55 1.436(10) . ?
C56 C51 1.401(10) . ?
C49 H49 0.9500 . ?
C49 C50 1.363(12) . ?
C49 C48 1.428(11) . ?
C16 N3 1.165(13) . ?
C62 N8 1.148(11) . ?
C5 C6 1.432(11) . ?
C5 C4 1.409(10) . ?
C25 C24 1.400(9) . ?
C25 C26 1.394(10) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C55 C54 1.419(10) . ?
C6 C7 1.407(10) . ?
C1 C2 1.425(10) . ?
C1 C15 1.491(11) . ?
C31 H31 0.9500 . ?
C31 C32 1.386(12) . ?
C59 C60 1.503(11) . ?
C59 C58 1.404(11) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C54 C53 1.436(11) . ?
C54 C57 1.415(11) . ?
C9 H9 0.9500 . ?
C9 C8 1.360(13) . ?
C9 C4 1.432(11) . ?
C50 H50 0.9500 . ?
C50 C51 1.422(11) . ?
C23 H23 0.9500 . ?
C23 C24 1.392(10) . ?
C23 C28 1.392(11) . ?
C7 C10 1.408(11) . ?
C7 C8 1.434(10) . ?
C48 C61 1.498(11) . ?
C24 H24 0.9500 . ?
C12 C11 1.416(10) . ?
C12 C14 1.501(10) . ?
C26 H26 0.9500 . ?
C26 C27 1.393(11) . ?
C42 C47 1.373(10) . ?
C42 C43 1.401(10) . ?
C2 H2 0.9500 . ?
C2 C3 1.360(12) . ?
C17 C18 1.400(12) . ?
C17 C22 1.386(12) . ?
C27 H27 0.9500 . ?
C27 C28 1.396(11) . ?
C51 C52 1.429(11) . ?
C53 H53 0.9500 . ?
C53 C52 1.346(12) . ?
C57 H57 0.9500 . ?
C57 C58 1.373(12) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
O2 C64 1.332(15) . ?
C28 H28 0.9500 . ?
C36 C41 1.380(11) . ?
C36 C37 1.410(12) . ?
C32 H32 0.9500 . ?
C32 C33 1.381(14) . ?
C18 H18 0.9500 . ?
C18 C19 1.400(11) . ?
C34 H34 0.9500 . ?
C34 C33 1.355(13) . ?
C11 H11 0.9500 . ?
C11 C10 1.364(12) . ?
C46 H46 0.9500 . ?
C46 C47 1.394(10) . ?
C46 C45 1.377(12) . ?
C47 H47 0.9500 . ?
C58 H58 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C44 H44 0.9500 . ?
C44 C45 1.372(13) . ?
C44 C43 1.394(12) . ?
C41 H41 0.9500 . ?
C41 C40 1.397(12) . ?
C10 H10 0.9500 . ?
C45 H45 0.9500 . ?
C8 H8 0.9500 . ?
C52 H52 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C4 C3 1.408(12) . ?
C37 H37 0.9500 . ?
C37 C38 1.394(11) . ?
O1 H1 0.8400 . ?
O1 C63 1.432(18) . ?
C38 H38 0.9500 . ?
C38 C39 1.401(17) . ?
C40 H40 0.9500 . ?
C40 C39 1.358(17) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C43 H43 0.9500 . ?
C3 H3 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.422(14) . ?
C21 C20 1.365(18) . ?
C33 H33 0.9500 . ?
C22 H22 0.9500 . ?
C39 H39 0.9500 . ?
C20 H20 0.9500 . ?
C20 C19 1.355(16) . ?
C19 H19 0.9500 . ?
O3 C65 1.345(17) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
