#------------------------------------------------------------------------------
#$Date: 2023-10-06 03:08:13 +0300 (Fri, 06 Oct 2023) $
#$Revision: 286746 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/72/7247275.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_7247275
loop_
_publ_author_name
'Sun, Zhen-Zhou'
'Hu, Fu-Zhen'
'Gao, Cheng-Jie'
'Mou, Wen-Long'
'Wang, Guo'
'Zhu, Ning'
'Pan, Xun'
'Li, Zhong-Feng'
'Han, Hong-Liang'
'Fu, Hongbing'
'Xin, Xiu-Lan'
'Dai, Lixiong'
'Jin, Qiong-Hua'
'Qiu, Qi-Ming'
_publ_section_title
;
 One-dimensional infinite chain Ag(i) complex with high quantum yield and
 TADF property: prepared by metal ion adjustment
;
_journal_issue                   38
_journal_name_full               CrystEngComm
_journal_page_first              5405
_journal_page_last               5412
_journal_paper_doi               10.1039/D3CE00764B
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C45 H36 Cu N6 P2, C F3 O3 S'
_chemical_formula_sum            'C46 H36 Cu F3 N6 O3 P2 S'
_chemical_formula_weight         935.35
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2682xh
_audit_creation_date             2017-07-21
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_audit_update_record
;
2020-09-23 deposited with the CCDC.	2023-08-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.2980(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.06366(10)
_cell_length_b                   9.17342(6)
_cell_length_c                   24.46359(14)
_cell_measurement_reflns_used    18316
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      73.6420
_cell_measurement_theta_min      4.8520
_cell_volume                     4252.35(4)
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -17.00  63.00   0.50    0.50    --    0.00  37.00-180.00  160
  2  ω     19.00  58.00   0.50    0.50    --    0.00  19.00 150.00   78
  3  ω      3.00  79.00   0.50    0.50    --    0.00  57.00  30.00  152
  4  ω    -89.00  17.00   0.50    0.50    --    0.00 -37.00-120.00  212
  5  ω     87.00 130.00   0.50    1.00    --   94.60  45.00   0.00   86
  6  ω     75.00 182.00   0.50    1.00    --   94.60  45.00  30.00  214
  7  ω     78.00 114.00   0.50    1.00    --   94.60 -45.00-180.00   72
  8  ω     75.00 178.00   0.50    1.00    --   94.60  45.00  60.00  206
  9  ω     72.00 154.00   0.50    1.00    --   94.60  61.00 -30.00  164
 10  ω      5.00 100.00   0.50    1.00    --   94.60 -61.00-180.00  190
 11  ω     99.00 144.00   0.50    1.00    --   94.60  30.00 -60.00   90
 12  ω     13.00  62.00   0.50    1.00    --   94.60 -45.00-180.00   98
 13  ω     52.00  78.00   0.50    1.00    --   94.60 -45.00 -30.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0507197000
_diffrn_orient_matrix_UB_12      -0.0673232000
_diffrn_orient_matrix_UB_13      -0.0465991000
_diffrn_orient_matrix_UB_21      0.0559721000
_diffrn_orient_matrix_UB_22      -0.1153384000
_diffrn_orient_matrix_UB_23      -0.0097141000
_diffrn_orient_matrix_UB_31      -0.0299606000
_diffrn_orient_matrix_UB_32      -0.1018708000
_diffrn_orient_matrix_UB_33      0.0418471000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25758
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.923
_diffrn_reflns_theta_min         3.635
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.427
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64759
_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            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_description       block
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.296
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         8361
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0309
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0390P)²+2.7630P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0814
_refine_ls_wR_factor_ref         0.0825
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7900
_reflns_number_total             8361
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce00764b2.cif
_cod_data_source_block           20180703-9
_cod_depositor_comments
'Adding full bibliography for 7247275--7247277.cif.'
_cod_database_code               7247275
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C20 H20 N5 P2 Cu1 F3 S3 O3'
_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.
;
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B), C20(H20A,H20B)
2.b Aromatic/amide H refined with riding coordinates:
 C38(H38), C37(H37), C3(H3), C9(H9), C23(H23), C16(H16), C8(H8), C42(H42),
 C41(H41), C17(H17), C24(H24), C39(H39), C22(H22), C13(H13), C14(H14), C2(H2),
 C43(H43), C45(H45), C10(H10), C29(H29), C32(H32), C44(H44), C35(H35), C26(H26),
  C31(H31), C30(H30), C18(H18), C1(H1), C25(H25), C19(H19), C36(H36), C28(H28)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.149
_oxdiff_exptl_absorpt_empirical_full_min 0.621
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.26686(2) 0.23459(3) 0.62089(2) 0.01764(7) Uani 1 1 d . . . . .
S1 S 0.27351(2) 1.04778(5) 0.40915(2) 0.02484(10) Uani 1 1 d . . . . .
P2 P 0.25265(2) -0.00688(4) 0.62830(2) 0.01743(9) Uani 1 1 d . . . . .
P1 P 0.15905(2) 0.30937(4) 0.58949(2) 0.01763(9) Uani 1 1 d . . . . .
F3 F 0.37877(6) 0.92690(14) 0.47091(5) 0.0410(3) Uani 1 1 d . . . . .
O2 O 0.32001(7) 1.16756(14) 0.40045(5) 0.0327(3) Uani 1 1 d . . . . .
F1 F 0.30146(8) 0.77440(13) 0.43511(6) 0.0524(4) Uani 1 1 d . . . . .
F2 F 0.37451(6) 0.87250(13) 0.38499(5) 0.0401(3) Uani 1 1 d . . . . .
O1 O 0.23749(6) 1.05996(17) 0.45808(5) 0.0349(3) Uani 1 1 d . . . . .
O3 O 0.23104(7) 0.99662(18) 0.36075(6) 0.0423(4) Uani 1 1 d . . . . .
N6 N -0.00890(7) 0.01540(16) 0.57858(6) 0.0229(3) Uani 1 1 d . . . . .
N2 N 0.32912(7) 0.33727(15) 0.68451(5) 0.0208(3) Uani 1 1 d . . . . .
N4 N 0.56742(9) 0.52133(18) 0.72567(7) 0.0351(4) Uani 1 1 d . . . . .
N3 N 0.59135(7) 0.46074(17) 0.61609(7) 0.0294(3) Uani 1 1 d . . . . .
C12 C 0.51667(9) 0.46034(19) 0.68937(7) 0.0260(4) Uani 1 1 d . . . . .
C7 C 0.44782(9) 0.43205(19) 0.70746(7) 0.0249(4) Uani 1 1 d . . . . .
C38 C 0.36931(9) -0.3306(2) 0.56446(7) 0.0266(4) Uani 1 1 d . . . . .
H38 H 0.3616 -0.4134 0.5427 0.032 Uiso 1 1 calc R . . . .
C37 C 0.43745(9) -0.2887(2) 0.58281(7) 0.0260(4) Uani 1 1 d . . . . .
H37 H 0.4754 -0.3432 0.5733 0.031 Uiso 1 1 calc R . . . .
C3 C 0.48556(9) 0.3179(2) 0.54421(7) 0.0271(4) Uani 1 1 d . . . . .
H3 H 0.5291 0.3330 0.5313 0.032 Uiso 1 1 calc R . . . .
C9 C 0.36532(11) 0.4333(2) 0.77446(7) 0.0368(5) Uani 1 1 d . . . . .
H9 H 0.3538 0.4531 0.8097 0.044 Uiso 1 1 calc R . . . .
C23 C 0.00634(10) 0.3458(2) 0.69578(8) 0.0313(4) Uani 1 1 d . . . . .
H23 H -0.0380 0.3076 0.6996 0.038 Uiso 1 1 calc R . . . .
C16 C 0.05551(9) -0.17622(19) 0.62844(7) 0.0242(3) Uani 1 1 d . . . . .
H16 H 0.0987 -0.2157 0.6426 0.029 Uiso 1 1 calc R . . . .
C8 C 0.43122(11) 0.4659(2) 0.76051(7) 0.0348(4) Uani 1 1 d . . . . .
H8 H 0.4645 0.5099 0.7859 0.042 Uiso 1 1 calc R . . . .
C42 C 0.24121(10) -0.2425(2) 0.77044(7) 0.0288(4) Uani 1 1 d . . . . .
H42 H 0.2597 -0.3282 0.7864 0.035 Uiso 1 1 calc R . . . .
C41 C 0.25776(9) -0.20185(19) 0.71865(7) 0.0242(3) Uani 1 1 d . . . . .
H41 H 0.2868 -0.2608 0.6999 0.029 Uiso 1 1 calc R . . . .
C17 C -0.00703(10) -0.2422(2) 0.63817(8) 0.0292(4) Uani 1 1 d . . . . .
H17 H -0.0063 -0.3287 0.6581 0.035 Uiso 1 1 calc R . . . .
C11 C 0.52969(8) 0.42594(19) 0.63572(7) 0.0234(3) Uani 1 1 d . . . . .
C5 C 0.40895(8) 0.33101(17) 0.61552(6) 0.0180(3) Uani 1 1 d . . . . .
C24 C 0.03812(10) 0.4381(2) 0.73565(8) 0.0324(4) Uani 1 1 d . . . . .
H24 H 0.0154 0.4613 0.7663 0.039 Uiso 1 1 calc R . . . .
C39 C 0.31229(9) -0.24991(19) 0.57834(7) 0.0241(3) Uani 1 1 d . . . . .
H39 H 0.2665 -0.2790 0.5660 0.029 Uiso 1 1 calc R . . . .
C21 C 0.10679(8) 0.36528(18) 0.64400(6) 0.0199(3) Uani 1 1 d . . . . .
C4 C 0.47515(8) 0.35677(18) 0.59814(7) 0.0211(3) Uani 1 1 d . . . . .
C40 C 0.23073(8) -0.07221(18) 0.69470(6) 0.0199(3) Uani 1 1 d . . . . .
N1 N 0.35446(7) 0.27218(15) 0.58227(5) 0.0190(3) Uani 1 1 d . . . . .
C22 C 0.03994(9) 0.30942(19) 0.64991(7) 0.0256(4) Uani 1 1 d . . . . .
H22 H 0.0178 0.2478 0.6232 0.031 Uiso 1 1 calc R . . . .
C34 C 0.32350(8) -0.12510(18) 0.61080(6) 0.0201(3) Uani 1 1 d . . . . .
C13 C 0.63954(10) 0.5229(2) 0.65158(9) 0.0350(4) Uani 1 1 d . . . . .
H13 H 0.6825 0.5500 0.6399 0.042 Uiso 1 1 calc R . . . .
C14 C 0.62806(10) 0.5492(2) 0.70607(9) 0.0378(5) Uani 1 1 d . . . . .
H14 H 0.6648 0.5882 0.7298 0.045 Uiso 1 1 calc R . . . .
C2 C 0.43073(10) 0.2573(2) 0.51077(7) 0.0308(4) Uani 1 1 d . . . . .
H2 H 0.4367 0.2303 0.4749 0.037 Uiso 1 1 calc R . . . .
C43 C 0.19749(10) -0.1561(2) 0.79828(7) 0.0301(4) Uani 1 1 d . . . . .
H43 H 0.1863 -0.1845 0.8328 0.036 Uiso 1 1 calc R . . . .
C6 C 0.39483(8) 0.36821(17) 0.67095(6) 0.0193(3) Uani 1 1 d . . . . .
N5 N 0.11382(7) 0.02106(15) 0.58360(5) 0.0201(3) Uani 1 1 d . . . . .
C45 C 0.18722(9) 0.0155(2) 0.72351(7) 0.0242(3) Uani 1 1 d . . . . .
H45 H 0.1696 0.1026 0.7082 0.029 Uiso 1 1 calc R . . . .
C10 C 0.31568(10) 0.3703(2) 0.73549(7) 0.0280(4) Uani 1 1 d . . . . .
H10 H 0.2710 0.3503 0.7455 0.034 Uiso 1 1 calc R . . . .
C33 C 0.17725(8) -0.06555(18) 0.57885(6) 0.0203(3) Uani 1 1 d . . . . .
H33A H 0.1902 -0.0569 0.5417 0.024 Uiso 1 1 calc R . . . .
H33B H 0.1671 -0.1673 0.5853 0.024 Uiso 1 1 calc R . . . .
C20 C 0.10952(8) 0.15742(18) 0.55295(6) 0.0210(3) Uani 1 1 d . . . . .
H20A H 0.0603 0.1853 0.5454 0.025 Uiso 1 1 calc R . . . .
H20B H 0.1278 0.1419 0.5179 0.025 Uiso 1 1 calc R . . . .
C29 C 0.08778(10) 0.6594(2) 0.49303(7) 0.0300(4) Uani 1 1 d . . . . .
H29 H 0.0539 0.7323 0.4928 0.036 Uiso 1 1 calc R . . . .
C32 C 0.18983(10) 0.4440(2) 0.49423(8) 0.0331(4) Uani 1 1 d . . . . .
H32 H 0.2244 0.3724 0.4945 0.040 Uiso 1 1 calc R . . . .
C44 C 0.17036(9) -0.0277(2) 0.77506(7) 0.0295(4) Uani 1 1 d . . . . .
H44 H 0.1409 0.0299 0.7939 0.035 Uiso 1 1 calc R . . . .
C35 C 0.39265(9) -0.0838(2) 0.62893(7) 0.0280(4) Uani 1 1 d . . . . .
H35 H 0.4008 -0.0006 0.6504 0.034 Uiso 1 1 calc R . . . .
C26 C 0.13813(9) 0.4594(2) 0.68440(7) 0.0271(4) Uani 1 1 d . . . . .
H26 H 0.1825 0.4980 0.6809 0.033 Uiso 1 1 calc R . . . .
C31 C 0.18217(11) 0.5460(2) 0.45200(8) 0.0389(5) Uani 1 1 d . . . . .
H31 H 0.2111 0.5415 0.4238 0.047 Uiso 1 1 calc R . . . .
C30 C 0.13145(11) 0.6542(2) 0.45192(8) 0.0344(4) Uani 1 1 d . . . . .
H30 H 0.1269 0.7235 0.4240 0.041 Uiso 1 1 calc R . . . .
C18 C -0.07088(9) -0.1793(2) 0.61822(8) 0.0295(4) Uani 1 1 d . . . . .
H18 H -0.1136 -0.2229 0.6237 0.035 Uiso 1 1 calc R . . . .
C1 C 0.36581(9) 0.2367(2) 0.53122(7) 0.0250(4) Uani 1 1 d . . . . .
H1 H 0.3289 0.1964 0.5081 0.030 Uiso 1 1 calc R . . . .
C25 C 0.10406(10) 0.4961(2) 0.72976(8) 0.0346(4) Uani 1 1 d . . . . .
H25 H 0.1254 0.5595 0.7562 0.041 Uiso 1 1 calc R . . . .
C27 C 0.14587(8) 0.44864(18) 0.53625(7) 0.0212(3) Uani 1 1 d . . . . .
C19 C -0.06882(9) -0.0499(2) 0.58996(7) 0.0267(4) Uani 1 1 d . . . . .
H19 H -0.1115 -0.0048 0.5780 0.032 Uiso 1 1 calc R . . . .
C36 C 0.44928(9) -0.1660(2) 0.61517(8) 0.0309(4) Uani 1 1 d . . . . .
H36 H 0.4952 -0.1383 0.6277 0.037 Uiso 1 1 calc R . . . .
C28 C 0.09403(9) 0.55606(19) 0.53499(7) 0.0241(3) Uani 1 1 d . . . . .
H28 H 0.0636 0.5588 0.5622 0.029 Uiso 1 1 calc R . . . .
C15 C 0.05248(8) -0.04817(18) 0.59676(6) 0.0199(3) Uani 1 1 d . . . . .
C46 C 0.33492(10) 0.8981(2) 0.42606(7) 0.0288(4) Uani 1 1 d . . . . .
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'
F F 0.0727 0.0534 '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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D1DT01023A 2021
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
P1 Cu1 P2 102.573(17) . . ?
N2 Cu1 P2 116.86(4) . . ?
N2 Cu1 P1 123.36(4) . . ?
N1 Cu1 P2 108.50(4) . . ?
N1 Cu1 P1 124.18(4) . . ?
N1 Cu1 N2 80.82(5) . . ?
O2 S1 O1 114.71(8) . . ?
O2 S1 C46 102.58(8) . . ?
O1 S1 C46 102.81(8) . . ?
O3 S1 O2 115.27(9) . . ?
O3 S1 O1 115.51(8) . . ?
O3 S1 C46 103.33(9) . . ?
C40 P2 Cu1 116.01(6) . . ?
C40 P2 C33 104.41(7) . . ?
C34 P2 Cu1 118.08(5) . . ?
C34 P2 C40 105.21(7) . . ?
C34 P2 C33 102.47(7) . . ?
C33 P2 Cu1 109.03(5) . . ?
C21 P1 Cu1 113.12(5) . . ?
C21 P1 C20 105.87(8) . . ?
C20 P1 Cu1 109.68(5) . . ?
C27 P1 Cu1 120.89(5) . . ?
C27 P1 C21 106.38(7) . . ?
C27 P1 C20 99.17(7) . . ?
C15 N6 C19 117.91(15) . . ?
C6 N2 Cu1 112.18(10) . . ?
C10 N2 Cu1 130.58(12) . . ?
C10 N2 C6 117.17(15) . . ?
C14 N4 C12 115.47(17) . . ?
C13 N3 C11 115.85(17) . . ?
N4 C12 C7 118.43(16) . . ?
N4 C12 C11 121.26(17) . . ?
C11 C12 C7 120.31(15) . . ?
C8 C7 C12 123.00(16) . . ?
C6 C7 C12 119.49(15) . . ?
C6 C7 C8 117.51(17) . . ?
C37 C38 H38 119.8 . . ?
C37 C38 C39 120.37(17) . . ?
C39 C38 H38 119.8 . . ?
C38 C37 H37 119.9 . . ?
C36 C37 C38 120.13(16) . . ?
C36 C37 H37 119.9 . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C2 C3 C4 119.13(15) . . ?
C8 C9 H9 120.2 . . ?
C8 C9 C10 119.52(16) . . ?
C10 C9 H9 120.2 . . ?
C24 C23 H23 119.6 . . ?
C24 C23 C22 120.77(17) . . ?
C22 C23 H23 119.6 . . ?
C17 C16 H16 120.7 . . ?
C17 C16 C15 118.52(16) . . ?
C15 C16 H16 120.7 . . ?
C7 C8 H8 120.4 . . ?
C9 C8 C7 119.18(17) . . ?
C9 C8 H8 120.4 . . ?
C41 C42 H42 119.8 . . ?
C43 C42 H42 119.8 . . ?
C43 C42 C41 120.34(17) . . ?
C42 C41 H41 120.0 . . ?
C42 C41 C40 119.99(16) . . ?
C40 C41 H41 120.0 . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.89(17) . . ?
C18 C17 H17 120.1 . . ?
N3 C11 C12 121.96(16) . . ?
N3 C11 C4 117.77(15) . . ?
C12 C11 C4 120.21(15) . . ?
C4 C5 C6 120.76(14) . . ?
N1 C5 C4 122.86(14) . . ?
N1 C5 C6 116.38(14) . . ?
C23 C24 H24 120.2 . . ?
C23 C24 C25 119.62(16) . . ?
C25 C24 H24 120.2 . . ?
C38 C39 H39 120.0 . . ?
C38 C39 C34 120.10(16) . . ?
C34 C39 H39 120.0 . . ?
C22 C21 P1 123.42(13) . . ?
C22 C21 C26 118.57(15) . . ?
C26 C21 P1 117.77(12) . . ?
C3 C4 C11 122.70(15) . . ?
C5 C4 C3 118.03(15) . . ?
C5 C4 C11 119.24(15) . . ?
C41 C40 P2 122.89(12) . . ?
C41 C40 C45 119.25(15) . . ?
C45 C40 P2 117.80(13) . . ?
C5 N1 Cu1 113.68(10) . . ?
C1 N1 Cu1 128.31(11) . . ?
C1 N1 C5 117.79(14) . . ?
C23 C22 C21 120.09(17) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C39 C34 P2 123.45(13) . . ?
C35 C34 P2 117.57(13) . . ?
C35 C34 C39 118.91(15) . . ?
N3 C13 H13 119.0 . . ?
N3 C13 C14 122.09(18) . . ?
C14 C13 H13 119.0 . . ?
N4 C14 C13 123.18(17) . . ?
N4 C14 H14 118.4 . . ?
C13 C14 H14 118.4 . . ?
C3 C2 H2 120.4 . . ?
C3 C2 C1 119.20(16) . . ?
C1 C2 H2 120.4 . . ?
C42 C43 H43 119.9 . . ?
C42 C43 C44 120.27(16) . . ?
C44 C43 H43 119.9 . . ?
N2 C6 C7 123.39(14) . . ?
N2 C6 C5 116.67(14) . . ?
C7 C6 C5 119.94(15) . . ?
C20 N5 C33 115.22(13) . . ?
C15 N5 C33 119.41(13) . . ?
C15 N5 C20 120.49(13) . . ?
C40 C45 H45 120.0 . . ?
C44 C45 C40 120.08(17) . . ?
C44 C45 H45 120.0 . . ?
N2 C10 C9 123.21(17) . . ?
N2 C10 H10 118.4 . . ?
C9 C10 H10 118.4 . . ?
P2 C33 H33A 109.1 . . ?
P2 C33 H33B 109.1 . . ?
N5 C33 P2 112.29(11) . . ?
N5 C33 H33A 109.1 . . ?
N5 C33 H33B 109.1 . . ?
H33A C33 H33B 107.9 . . ?
P1 C20 H20A 108.8 . . ?
P1 C20 H20B 108.8 . . ?
N5 C20 P1 113.59(11) . . ?
N5 C20 H20A 108.8 . . ?
N5 C20 H20B 108.8 . . ?
H20A C20 H20B 107.7 . . ?
C30 C29 H29 119.8 . . ?
C30 C29 C28 120.39(17) . . ?
C28 C29 H29 119.8 . . ?
C31 C32 H32 119.9 . . ?
C31 C32 C27 120.29(17) . . ?
C27 C32 H32 119.9 . . ?
C43 C44 C45 120.05(17) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C34 C35 H35 119.7 . . ?
C36 C35 C34 120.52(17) . . ?
C36 C35 H35 119.7 . . ?
C21 C26 H26 119.5 . . ?
C25 C26 C21 120.99(16) . . ?
C25 C26 H26 119.5 . . ?
C32 C31 H31 120.0 . . ?
C30 C31 C32 119.98(18) . . ?
C30 C31 H31 120.0 . . ?
C29 C30 C31 120.13(17) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C17 C18 H18 121.2 . . ?
C19 C18 C17 117.61(16) . . ?
C19 C18 H18 121.2 . . ?
N1 C1 C2 122.98(16) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C24 C25 C26 119.94(18) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C32 C27 P1 117.27(13) . . ?
C28 C27 P1 123.61(12) . . ?
C28 C27 C32 119.11(15) . . ?
N6 C19 C18 124.01(16) . . ?
N6 C19 H19 118.0 . . ?
C18 C19 H19 118.0 . . ?
C37 C36 C35 119.96(17) . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C29 C28 C27 120.05(16) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
N6 C15 C16 121.93(15) . . ?
N6 C15 N5 116.61(14) . . ?
N5 C15 C16 121.45(14) . . ?
F3 C46 S1 111.54(13) . . ?
F3 C46 F1 107.52(15) . . ?
F3 C46 F2 107.33(15) . . ?
F1 C46 S1 111.85(14) . . ?
F1 C46 F2 107.13(15) . . ?
F2 C46 S1 111.23(12) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 P2 2.2413(5) . ?
Cu1 P1 2.2223(4) . ?
Cu1 N2 2.0768(14) . ?
Cu1 N1 2.0364(13) . ?
S1 O2 1.4421(14) . ?
S1 O1 1.4481(12) . ?
S1 O3 1.4379(13) . ?
S1 C46 1.8223(19) . ?
P2 C40 1.8224(16) . ?
P2 C34 1.8195(16) . ?
P2 C33 1.8540(16) . ?
P1 C21 1.8236(16) . ?
P1 C20 1.8569(17) . ?
P1 C27 1.8220(17) . ?
F3 C46 1.331(2) . ?
F1 C46 1.332(2) . ?
F2 C46 1.342(2) . ?
N6 C19 1.346(2) . ?
N6 C15 1.339(2) . ?
N2 C6 1.361(2) . ?
N2 C10 1.335(2) . ?
N4 C12 1.360(2) . ?
N4 C14 1.324(3) . ?
N3 C11 1.356(2) . ?
N3 C13 1.322(2) . ?
C12 C7 1.454(3) . ?
C12 C11 1.398(2) . ?
C7 C8 1.404(2) . ?
C7 C6 1.401(2) . ?
C38 H38 0.9300 . ?
C38 C37 1.382(3) . ?
C38 C39 1.388(2) . ?
C37 H37 0.9300 . ?
C37 C36 1.381(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.401(2) . ?
C3 C2 1.372(2) . ?
C9 H9 0.9300 . ?
C9 C8 1.370(3) . ?
C9 C10 1.393(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.380(3) . ?
C23 C22 1.392(2) . ?
C16 H16 0.9300 . ?
C16 C17 1.381(2) . ?
C16 C15 1.405(2) . ?
C8 H8 0.9300 . ?
C42 H42 0.9300 . ?
C42 C41 1.390(2) . ?
C42 C43 1.382(3) . ?
C41 H41 0.9300 . ?
C41 C40 1.399(2) . ?
C17 H17 0.9300 . ?
C17 C18 1.386(3) . ?
C11 C4 1.456(2) . ?
C5 C4 1.395(2) . ?
C5 N1 1.359(2) . ?
C5 C6 1.452(2) . ?
C24 H24 0.9300 . ?
C24 C25 1.387(3) . ?
C39 H39 0.9300 . ?
C39 C34 1.396(2) . ?
C21 C22 1.396(2) . ?
C21 C26 1.396(2) . ?
C40 C45 1.400(2) . ?
N1 C1 1.331(2) . ?
C22 H22 0.9300 . ?
C34 C35 1.396(2) . ?
C13 H13 0.9300 . ?
C13 C14 1.395(3) . ?
C14 H14 0.9300 . ?
C2 H2 0.9300 . ?
C2 C1 1.398(2) . ?
C43 H43 0.9300 . ?
C43 C44 1.384(3) . ?
N5 C33 1.4622(19) . ?
N5 C20 1.456(2) . ?
N5 C15 1.399(2) . ?
C45 H45 0.9300 . ?
C45 C44 1.392(2) . ?
C10 H10 0.9300 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C29 H29 0.9300 . ?
C29 C30 1.375(3) . ?
C29 C28 1.392(2) . ?
C32 H32 0.9300 . ?
C32 C31 1.389(3) . ?
C32 C27 1.396(2) . ?
C44 H44 0.9300 . ?
C35 H35 0.9300 . ?
C35 C36 1.388(2) . ?
C26 H26 0.9300 . ?
C26 C25 1.387(2) . ?
C31 H31 0.9300 . ?
C31 C30 1.386(3) . ?
C30 H30 0.9300 . ?
C18 H18 0.9300 . ?
C18 C19 1.376(3) . ?
C1 H1 0.9300 . ?
C25 H25 0.9300 . ?
C27 C28 1.393(2) . ?
C19 H19 0.9300 . ?
C36 H36 0.9300 . ?
C28 H28 0.9300 . ?
