#------------------------------------------------------------------------------
#$Date: 2020-06-05 14:09:18 +0300 (Fri, 05 Jun 2020) $
#$Revision: 252850 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/80/1558081.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_1558081
loop_
_publ_author_name
'Wang, Shi'
'Bai, Dongya'
'Wang, Yanbo'
'Fu, Jiya'
'Zhu, Junyan'
'Fang, Xiaomin'
_publ_section_title
;
 Hierarchical self-assembly of helical coordination polymers and formation
 of a lamellar structure via the cooperativity of two-step Ag(i)
 coordination and π-π interactions.
;
_journal_issue                   20
_journal_name_full               Nanoscale
_journal_page_first              10972
_journal_page_last               10976
_journal_paper_doi               10.1039/d0nr00299b
_journal_volume                  12
_journal_year                    2020
_chemical_formula_moiety
'C44 H28 Ag2 N8, 2(B F4), 2(C3 H7 N O), 2(H2 O)'
_chemical_formula_sum            'C50 H46 Ag2 B2 F8 N10 O4'
_chemical_formula_weight         1240.33
_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   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2018-07-06
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-01-10 deposited with the CCDC.	2020-04-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.0258(13)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.76962(15)
_cell_length_b                   15.5527(2)
_cell_length_c                   14.3675(2)
_cell_measurement_reflns_used    4619
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.6480
_cell_measurement_theta_min      3.8090
_cell_volume                     2589.80(6)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -40.00   -6.00   0.5000    1.6000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000   57.0000  -30.0000 68

#__ type_ start__ end____ width___ exp.time_
  2 omega    9.00   34.00   0.5000    1.6000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000   57.0000  -30.0000 50

#__ type_ start__ end____ width___ exp.time_
  3 omega  -36.00   35.00   0.5000    1.6000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000   37.0000 -150.0000 142

#__ type_ start__ end____ width___ exp.time_
  4 omega   50.00  103.00   0.5000    1.6000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   57.0000 -150.0000 106

#__ type_ start__ end____ width___ exp.time_
  5 omega   76.00  103.00   0.5000    1.6000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  178.0000    0.0000 54

#__ type_ start__ end____ width___ exp.time_
  6 omega   58.00  110.00   0.5000    1.6000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  178.0000 -150.0000 104

#__ type_ start__ end____ width___ exp.time_
  7 omega   68.00  104.00   0.5000    1.6000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   57.0000 -120.0000 72

#__ type_ start__ end____ width___ exp.time_
  8 omega   59.00  104.00   0.5000    1.6000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  178.0000 -180.0000 90

#__ type_ start__ end____ width___ exp.time_
  9 omega   57.00  106.00   0.5000    1.6000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  178.0000   90.0000 98

#__ type_ start__ end____ width___ exp.time_
 10 omega   81.00  107.00   0.5000    1.6000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  178.0000  150.0000 52

#__ type_ start__ end____ width___ exp.time_
 11 omega   51.00   83.00   0.5000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -120.0000 64

#__ type_ start__ end____ width___ exp.time_
 12 omega   37.00   90.00   0.5000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000    0.0000 106

#__ type_ start__ end____ width___ exp.time_
 13 omega   46.00  105.00   0.5000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000   30.0000 118

#__ type_ start__ end____ width___ exp.time_
 14 omega  104.00  173.00   0.5000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000  -30.0000 138

#__ type_ start__ end____ width___ exp.time_
 15 omega  124.00  149.00   0.5000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  178.0000  -90.0000 50

#__ type_ start__ end____ width___ exp.time_
 16 omega   64.00   90.00   0.5000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -60.0000 52

#__ type_ start__ end____ width___ exp.time_
 17 omega   44.00   96.00   0.5000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   60.0000 104

#__ type_ start__ end____ width___ exp.time_
 18 omega   37.00   91.00   0.5000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  150.0000 108

#__ type_ start__ end____ width___ exp.time_
 19 omega   55.00   82.00   0.5000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000   90.0000 54

#__ type_ start__ end____ width___ exp.time_
 20 omega   38.00   76.00   0.5000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  -60.0000 76

#__ type_ start__ end____ width___ exp.time_
 21 omega   89.00  115.00   0.5000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  178.0000  -90.0000 52

#__ type_ start__ end____ width___ exp.time_
 22 omega   43.00  125.00   0.5000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000 -180.0000 164
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.1237234000
_diffrn_orient_matrix_UB_12      0.0350954000
_diffrn_orient_matrix_UB_13      -0.0274389000
_diffrn_orient_matrix_UB_21      0.0484065000
_diffrn_orient_matrix_UB_22      0.0867491000
_diffrn_orient_matrix_UB_23      -0.0272134000
_diffrn_orient_matrix_UB_31      -0.0043604000
_diffrn_orient_matrix_UB_32      -0.0325784000
_diffrn_orient_matrix_UB_33      -0.1017594000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10343
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.058
_diffrn_reflns_theta_max         67.058
_diffrn_reflns_theta_min         3.814
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.791
_exptl_absorpt_correction_T_max  0.914
_exptl_absorpt_correction_T_min  0.817
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
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    1.591
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.1833
_exptl_crystal_size_mid          0.1496
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.815
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         4622
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0426
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0702P)²+0.1233P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1090
_refine_ls_wR_factor_ref         0.1169
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3978
_reflns_number_total             4622
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nr00299b2.cif
_cod_data_source_block           201807315
_cod_depositor_comments          'Adding full bibliography for 1558081.cif.'
_cod_database_code               1558081
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         C25H23O2N5B1Ag1
_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 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 N5-C24
 1.45 with sigma of 0.02
 N5-C24A
 1.45 with sigma of 0.02
 N5-C25
 1.45 with sigma of 0.02
 N5-C25A
 1.45 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O2) \\sim Ueq, Uanis(N5) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C25A) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C24A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C23) = Uanis(C23A)
Uanis(C24) = Uanis(C24A)
Uanis(C25) = Uanis(C25A)
4. Others
 Sof(C23A)=Sof(H23A)=Sof(C24A)=Sof(H24D)=Sof(H24E)=Sof(H24F)=Sof(C25A)=
 Sof(H25D)=Sof(H25E)=Sof(H25F)=1-FVAR(1)
 Sof(C23)=Sof(H23)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=Sof(C25)=Sof(H25A)=
 Sof(H25B)=Sof(H25C)=FVAR(1)
5.a Free rotating group:
 O1(H1A,H1B)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C7(H7), C8(H8), C13(H13), C14(H14), C16(H16),
 C17(H17), C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C23A(H23A)
5.c Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C24A(H24D,H24E,H24F), C25(H25A,H25B,H25C), C25A(H25D,
 H25E,H25F)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
Ag1 Ag 0.75032(2) 0.41224(2) 0.41405(2) 0.05329(13) Uani 1 1 d . . . . .
C1 C 1.0527(3) 0.4609(2) 0.6046(2) 0.0463(7) Uani 1 1 d . . . . .
H1 H 1.1018 0.4214 0.5834 0.056 Uiso 1 1 calc R . . . .
C2 C 0.9406(3) 0.4358(2) 0.6074(2) 0.0443(7) Uani 1 1 d . . . . .
H2 H 0.9153 0.3810 0.5877 0.053 Uiso 1 1 calc R . . . .
C3 C 0.8672(3) 0.4929(2) 0.6396(2) 0.0431(7) Uani 1 1 d . . . . .
C4 C 0.9107(3) 0.5728(3) 0.6716(3) 0.0523(8) Uani 1 1 d . . . . .
H4 H 0.8648 0.6116 0.6975 0.063 Uiso 1 1 calc R . . . .
C5 C 1.0225(4) 0.5937(3) 0.6644(3) 0.0562(9) Uani 1 1 d . . . . .
H5 H 1.0498 0.6481 0.6836 0.067 Uiso 1 1 calc R . . . .
C6 C 0.7439(3) 0.4705(2) 0.6389(2) 0.0444(7) Uani 1 1 d . . . . .
C7 C 0.6917(3) 0.4891(3) 0.7181(3) 0.0564(9) Uani 1 1 d . . . . .
H7 H 0.7327 0.5175 0.7704 0.068 Uiso 1 1 calc R . . . .
C8 C 0.5791(4) 0.4642(3) 0.7163(3) 0.0583(9) Uani 1 1 d . . . . .
H8 H 0.5437 0.4742 0.7684 0.070 Uiso 1 1 calc R . . . .
C9 C 0.5183(3) 0.4240(2) 0.6358(3) 0.0496(8) Uani 1 1 d . . . . .
C10 C 0.5761(3) 0.41033(19) 0.5592(3) 0.0426(7) Uani 1 1 d . . . . .
C11 C 0.5144(3) 0.3690(2) 0.4738(3) 0.0444(7) Uani 1 1 d . . . . .
C12 C 0.4001(3) 0.3402(2) 0.4731(3) 0.0516(8) Uani 1 1 d . . . . .
C13 C 0.3456(3) 0.2965(3) 0.3922(3) 0.0626(10) Uani 1 1 d . . . . .
H13 H 0.2718 0.2744 0.3902 0.075 Uiso 1 1 calc R . . . .
C14 C 0.3996(3) 0.2862(3) 0.3168(3) 0.0622(10) Uani 1 1 d . . . . .
H14 H 0.3626 0.2584 0.2626 0.075 Uiso 1 1 calc R . . . .
C15 C 0.5123(3) 0.3182(2) 0.3217(3) 0.0505(8) Uani 1 1 d . . . . .
C16 C 0.4010(3) 0.3955(3) 0.6298(3) 0.0580(9) Uani 1 1 d . . . . .
H16 H 0.3630 0.4051 0.6805 0.070 Uiso 1 1 calc R . . . .
C17 C 0.3458(3) 0.3556(3) 0.5527(3) 0.0595(10) Uani 1 1 d . . . . .
H17 H 0.2702 0.3375 0.5509 0.071 Uiso 1 1 calc R . . . .
C18 C 0.7379(4) 0.2732(3) 0.1727(3) 0.0679(11) Uani 1 1 d . . . . .
H18 H 0.8136 0.2536 0.1811 0.081 Uiso 1 1 calc R . . . .
C19 C 0.6855(3) 0.2796(3) 0.2512(3) 0.0582(9) Uani 1 1 d . . . . .
H19 H 0.7253 0.2647 0.3107 0.070 Uiso 1 1 calc R . . . .
C20 C 0.5727(3) 0.3085(2) 0.2401(3) 0.0514(8) Uani 1 1 d . . . . .
C21 C 0.5173(4) 0.3283(3) 0.1486(3) 0.0625(10) Uani 1 1 d . . . . .
H21 H 0.4408 0.3465 0.1373 0.075 Uiso 1 1 calc R . . . .
C22 C 0.5777(4) 0.3203(3) 0.0757(3) 0.0682(11) Uani 1 1 d . . . . .
H22 H 0.5401 0.3345 0.0152 0.082 Uiso 1 1 calc R . . . .
N1 N 1.0941(2) 0.5389(2) 0.63074(19) 0.0460(6) Uani 1 1 d . . . . .
N2 N 0.6871(2) 0.43284(17) 0.5620(2) 0.0403(5) Uani 1 1 d . . . . .
N3 N 0.5681(2) 0.35788(17) 0.3992(2) 0.0430(6) Uani 1 1 d . . . . .
N4 N 0.6855(4) 0.2938(3) 0.0852(3) 0.0720(10) Uani 1 1 d . . . . .
B1 B 0.1066(4) 0.2126(4) 0.6223(4) 0.0659(12) Uani 1 1 d . . . . .
F1 F 0.1433(6) 0.2716(4) 0.6900(3) 0.164(3) Uani 1 1 d . . . . .
F2 F 0.1961(4) 0.1578(3) 0.6321(3) 0.1261(15) Uani 1 1 d . . . . .
F3 F 0.0900(3) 0.2558(2) 0.5367(2) 0.0890(9) Uani 1 1 d . . . . .
F4 F 0.0117(4) 0.1746(6) 0.6306(5) 0.222(4) Uani 1 1 d . . . . .
C23 C 0.7187(17) 0.5595(11) 0.1481(12) 0.116(3) Uani 0.509(9) 1 d . . P A 1
H23 H 0.7600 0.5749 0.2069 0.139 Uiso 0.509(9) 1 calc R . P A 1
C23A C 0.6441(17) 0.5335(12) 0.0658(12) 0.116(3) Uani 0.491(9) 1 d . . P A 2
H23A H 0.5978 0.5121 0.0117 0.139 Uiso 0.491(9) 1 calc R . P A 2
C24 C 0.8925(16) 0.5452(19) 0.1044(19) 0.170(8) Uani 0.509(9) 1 d D U P A 1
H24A H 0.9273 0.4945 0.1351 0.255 Uiso 0.509(9) 1 calc GR . P A 1
H24B H 0.9069 0.5933 0.1467 0.255 Uiso 0.509(9) 1 calc GR . P A 1
H24C H 0.9249 0.5565 0.0488 0.255 Uiso 0.509(9) 1 calc GR . P A 1
C24A C 0.857(2) 0.5784(17) 0.136(2) 0.170(8) Uani 0.491(9) 1 d D U P A 2
H24D H 0.8944 0.5419 0.1855 0.255 Uiso 0.491(9) 1 calc GR . P A 2
H24E H 0.8238 0.6270 0.1623 0.255 Uiso 0.491(9) 1 calc GR . P A 2
H24F H 0.9121 0.5979 0.0984 0.255 Uiso 0.491(9) 1 calc GR . P A 2
C25 C 0.7181(18) 0.4999(11) -0.0144(10) 0.130(4) Uani 0.509(9) 1 d D U P A 1
H25A H 0.7011 0.5472 -0.0575 0.195 Uiso 0.509(9) 1 calc GR . P A 1
H25B H 0.6481 0.4697 -0.0099 0.195 Uiso 0.509(9) 1 calc GR . P A 1
H25C H 0.7711 0.4615 -0.0369 0.195 Uiso 0.509(9) 1 calc GR . P A 1
C25A C 0.8198(19) 0.4826(11) 0.0112(13) 0.130(4) Uani 0.491(9) 1 d D U P A 2
H25D H 0.7657 0.4398 -0.0170 0.195 Uiso 0.491(9) 1 calc GR . P A 2
H25E H 0.8886 0.4550 0.0431 0.195 Uiso 0.491(9) 1 calc GR . P A 2
H25F H 0.8387 0.5199 -0.0371 0.195 Uiso 0.491(9) 1 calc GR . P A 2
N5 N 0.7693(7) 0.5322(5) 0.0780(4) 0.116(2) Uani 1 1 d D U . . .
O2 O 0.6052(8) 0.5629(6) 0.1279(6) 0.162(3) Uani 1 1 d . U . . .
O1 O 0.8386(3) 0.2524(2) 0.4589(2) 0.0722(8) Uani 1 1 d . . . . .
H1A H 0.7902 0.2253 0.4854 0.108 Uiso 1 1 d G . . . .
H1B H 0.9040 0.2374 0.4895 0.108 Uiso 1 1 d G . . . .
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'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1 -10 -2 0.0755 -1.2951 -9.5123 -2.3751 -0.1084 -0.8232 0.5572
-2 -7 7 0.0689 -2.4558 -6.8488 6.5845 -0.1172 -0.8922 -0.4362
-1 1 9 0.0804 -1.4291 1.4626 9.2312 -0.0251 -0.1935 -0.9808
0 7 6 0.0712 0.2193 7.4305 6.1697 0.0644 0.4873 -0.8709
2 6 -7 0.0746 2.4227 5.8063 -7.4375 0.1081 0.8234 0.5571
4 -4 -8 0.1078 3.8338 -4.0083 -7.8780 -0.3988 0.0523 0.9155
-7 2 -2 0.0206 -6.9572 1.7899 -1.9469 0.9770 -0.1285 0.1701
-3 4 8 0.0827 -2.6405 3.7871 8.4661 0.2273 -0.0297 -0.9734
5 0 5 0.0600 5.3919 -0.0868 5.3605 -0.8172 0.1076 -0.5662
7 -3 0 0.0542 7.2869 -2.6160 -0.1563 -0.9891 0.1301 0.0694
6 -6 0 0.0321 6.0000 -6.0000 -0.0000 -0.9529 -0.2301 0.1693
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
N1 Ag1 N2 128.48(10) 3_766 . ?
N1 Ag1 N3 157.80(10) 3_766 . ?
N3 Ag1 N2 72.57(10) . . ?
C2 C1 H1 118.3 . . ?
N1 C1 H1 118.3 . . ?
N1 C1 C2 123.4(3) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 119.1(3) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 C4 118.1(3) . . ?
C2 C3 C6 121.1(3) . . ?
C4 C3 C6 120.8(3) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.2(3) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 H5 118.5 . . ?
N1 C5 C4 122.9(3) . . ?
N1 C5 H5 118.5 . . ?
C7 C6 C3 120.4(3) . . ?
N2 C6 C3 117.2(3) . . ?
N2 C6 C7 122.4(3) . . ?
C6 C7 H7 120.7 . . ?
C8 C7 C6 118.6(4) . . ?
C8 C7 H7 120.7 . . ?
C7 C8 H8 120.2 . . ?
C7 C8 C9 119.6(3) . . ?
C9 C8 H8 120.2 . . ?
C8 C9 C10 117.9(3) . . ?
C8 C9 C16 122.3(4) . . ?
C10 C9 C16 119.8(4) . . ?
C9 C10 C11 119.1(3) . . ?
N2 C10 C9 122.4(3) . . ?
N2 C10 C11 118.5(3) . . ?
C12 C11 C10 118.5(3) . . ?
N3 C11 C10 119.5(3) . . ?
N3 C11 C12 122.0(3) . . ?
C11 C12 C17 119.9(4) . . ?
C13 C12 C11 117.2(4) . . ?
C13 C12 C17 122.9(3) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.6(3) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 120.4 . . ?
C13 C14 C15 119.1(4) . . ?
C15 C14 H14 120.4 . . ?
C14 C15 C20 120.2(3) . . ?
N3 C15 C14 121.7(4) . . ?
N3 C15 C20 118.0(3) . . ?
C9 C16 H16 119.5 . . ?
C17 C16 C9 121.0(4) . . ?
C17 C16 H16 119.5 . . ?
C12 C17 H17 119.2 . . ?
C16 C17 C12 121.5(3) . . ?
C16 C17 H17 119.2 . . ?
C19 C18 H18 118.2 . . ?
N4 C18 H18 118.2 . . ?
N4 C18 C19 123.5(4) . . ?
C18 C19 H19 120.5 . . ?
C18 C19 C20 119.0(4) . . ?
C20 C19 H19 120.5 . . ?
C19 C20 C15 121.7(3) . . ?
C19 C20 C21 117.5(4) . . ?
C21 C20 C15 120.8(4) . . ?
C20 C21 H21 120.7 . . ?
C22 C21 C20 118.7(4) . . ?
C22 C21 H21 120.7 . . ?
C21 C22 H22 117.7 . . ?
N4 C22 C21 124.5(4) . . ?
N4 C22 H22 117.7 . . ?
C1 N1 Ag1 121.2(2) . 3_766 ?
C1 N1 C5 117.1(3) . . ?
C5 N1 Ag1 119.7(2) . 3_766 ?
C6 N2 Ag1 127.7(2) . . ?
C6 N2 C10 119.1(3) . . ?
C10 N2 Ag1 112.9(2) . . ?
C11 N3 Ag1 116.2(2) . . ?
C15 N3 Ag1 124.4(2) . . ?
C15 N3 C11 119.4(3) . . ?
C22 N4 C18 116.7(4) . . ?
F1 B1 F3 106.7(5) . . ?
F2 B1 F1 102.1(4) . . ?
F2 B1 F3 112.8(5) . . ?
F4 B1 F1 114.8(7) . . ?
F4 B1 F2 112.1(6) . . ?
F4 B1 F3 108.3(4) . . ?
N5 C23 H23 122.7 . . ?
O2 C23 H23 122.7 . . ?
O2 C23 N5 114.7(16) . . ?
N5 C23A H23A 122.0 . . ?
O2 C23A H23A 122.0 . . ?
O2 C23A N5 116.0(17) . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N5 C24 H24A 109.5 . . ?
N5 C24 H24B 109.5 . . ?
N5 C24 H24C 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
N5 C24A H24D 109.5 . . ?
N5 C24A H24E 109.5 . . ?
N5 C24A H24F 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N5 C25 H25A 109.5 . . ?
N5 C25 H25B 109.5 . . ?
N5 C25 H25C 109.5 . . ?
H25D C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
N5 C25A H25D 109.5 . . ?
N5 C25A H25E 109.5 . . ?
N5 C25A H25F 109.5 . . ?
C23 N5 C24 108.6(17) . . ?
C23 N5 C25 129.5(14) . . ?
C24 N5 C25 121.8(15) . . ?
C24A N5 C23A 133.6(16) . . ?
C24A N5 C25A 108.8(17) . . ?
C25A N5 C23A 117.0(13) . . ?
H1A O1 H1B 104.5 . . ?
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
Ag1 N1 2.181(3) 3_766 ?
Ag1 N2 2.393(3) . ?
Ag1 N3 2.281(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.382(5) . ?
C1 N1 1.336(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.374(5) . ?
C3 C4 1.392(5) . ?
C3 C6 1.491(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.377(6) . ?
C5 H5 0.9300 . ?
C5 N1 1.345(5) . ?
C6 C7 1.414(5) . ?
C6 N2 1.324(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.377(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.398(6) . ?
C9 C10 1.406(5) . ?
C9 C16 1.439(5) . ?
C10 C11 1.461(5) . ?
C10 N2 1.347(4) . ?
C11 C12 1.417(4) . ?
C11 N3 1.347(5) . ?
C12 C13 1.401(6) . ?
C12 C17 1.424(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.358(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.406(5) . ?
C15 C20 1.481(6) . ?
C15 N3 1.341(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.336(7) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C18 C19 1.380(6) . ?
C18 N4 1.339(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.383(6) . ?
C20 C21 1.397(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.371(7) . ?
C22 H22 0.9300 . ?
C22 N4 1.318(7) . ?
N1 Ag1 2.181(3) 3_766 ?
B1 F1 1.353(8) . ?
B1 F2 1.343(7) . ?
B1 F3 1.386(6) . ?
B1 F4 1.287(7) . ?
C23 H23 0.9300 . ?
C23 N5 1.325(15) . ?
C23 O2 1.32(2) . ?
C23A H23A 0.9300 . ?
C23A N5 1.454(19) . ?
C23A O2 1.164(16) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C24 N5 1.447(17) . ?
C24A H24D 0.9600 . ?
C24A H24E 0.9600 . ?
C24A H24F 0.9600 . ?
C24A N5 1.401(17) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C25 N5 1.449(15) . ?
C25A H25D 0.9600 . ?
C25A H25E 0.9600 . ?
C25A H25F 0.9600 . ?
C25A N5 1.439(14) . ?
O1 H1A 0.8499 . ?
O1 H1B 0.8496 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1A N4 0.85 2.07 2.862(6) 155.2 4_566
O1 H1B F3 0.85 2.19 2.975(4) 152.8 1_655
O1 H1B F4 0.85 2.40 3.154(5) 147.6 1_655
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
C1 C2 C3 C4 -2.4(5) . . . . ?
C1 C2 C3 C6 176.6(3) . . . . ?
C2 C1 N1 Ag1 -161.2(3) . . . 3_766 ?
C2 C1 N1 C5 2.3(5) . . . . ?
C2 C3 C4 C5 4.0(6) . . . . ?
C2 C3 C6 C7 135.7(4) . . . . ?
C2 C3 C6 N2 -44.0(5) . . . . ?
C3 C4 C5 N1 -2.5(6) . . . . ?
C3 C6 C7 C8 -177.3(4) . . . . ?
C3 C6 N2 Ag1 -8.9(4) . . . . ?
C3 C6 N2 C10 178.9(3) . . . . ?
C4 C3 C6 C7 -45.3(5) . . . . ?
C4 C3 C6 N2 135.0(4) . . . . ?
C4 C5 N1 Ag1 163.2(3) . . . 3_766 ?
C4 C5 N1 C1 -0.6(6) . . . . ?
C6 C3 C4 C5 -175.0(4) . . . . ?
C6 C7 C8 C9 -2.0(6) . . . . ?
C7 C6 N2 Ag1 171.4(3) . . . . ?
C7 C6 N2 C10 -0.8(5) . . . . ?
C7 C8 C9 C10 0.2(6) . . . . ?
C7 C8 C9 C16 179.2(4) . . . . ?
C8 C9 C10 C11 -179.5(3) . . . . ?
C8 C9 C10 N2 1.4(5) . . . . ?
C8 C9 C16 C17 -178.6(4) . . . . ?
C9 C10 C11 C12 -3.2(4) . . . . ?
C9 C10 C11 N3 178.1(3) . . . . ?
C9 C10 N2 Ag1 -174.4(2) . . . . ?
C9 C10 N2 C6 -1.1(5) . . . . ?
C9 C16 C17 C12 -0.5(6) . . . . ?
C10 C9 C16 C17 0.4(6) . . . . ?
C10 C11 C12 C13 -176.5(3) . . . . ?
C10 C11 C12 C17 3.1(5) . . . . ?
C10 C11 N3 Ag1 -2.8(4) . . . . ?
C10 C11 N3 C15 178.5(3) . . . . ?
C11 C10 N2 Ag1 6.5(3) . . . . ?
C11 C10 N2 C6 179.8(3) . . . . ?
C11 C12 C13 C14 -2.8(6) . . . . ?
C11 C12 C17 C16 -1.3(6) . . . . ?
C12 C11 N3 Ag1 178.5(2) . . . . ?
C12 C11 N3 C15 -0.2(5) . . . . ?
C12 C13 C14 C15 1.5(6) . . . . ?
C13 C12 C17 C16 178.2(4) . . . . ?
C13 C14 C15 C20 -179.4(4) . . . . ?
C13 C14 C15 N3 0.6(6) . . . . ?
C14 C15 C20 C19 -133.2(4) . . . . ?
C14 C15 C20 C21 46.6(5) . . . . ?
C14 C15 N3 Ag1 -179.8(3) . . . . ?
C14 C15 N3 C11 -1.3(5) . . . . ?
C15 C20 C21 C22 178.5(4) . . . . ?
C16 C9 C10 C11 1.4(5) . . . . ?
C16 C9 C10 N2 -177.6(3) . . . . ?
C17 C12 C13 C14 177.6(4) . . . . ?
C18 C19 C20 C15 -179.0(4) . . . . ?
C18 C19 C20 C21 1.2(6) . . . . ?
C19 C18 N4 C22 -0.9(7) . . . . ?
C19 C20 C21 C22 -1.7(6) . . . . ?
C20 C15 N3 Ag1 0.2(5) . . . . ?
C20 C15 N3 C11 178.8(3) . . . . ?
C20 C21 C22 N4 1.0(7) . . . . ?
C21 C22 N4 C18 0.3(7) . . . . ?
N1 C1 C2 C3 -0.8(5) . . . . ?
N2 C6 C7 C8 2.3(6) . . . . ?
N2 C10 C11 C12 175.9(3) . . . . ?
N2 C10 C11 N3 -2.8(4) . . . . ?
N3 C11 C12 C13 2.2(5) . . . . ?
N3 C11 C12 C17 -178.2(3) . . . . ?
N3 C15 C20 C19 46.8(5) . . . . ?
N3 C15 C20 C21 -133.4(4) . . . . ?
N4 C18 C19 C20 0.1(7) . . . . ?
O2 C23 N5 C24 170.6(17) . . . . ?
O2 C23 N5 C25 -5(2) . . . . ?
O2 C23A N5 C24A -21(3) . . . . ?
O2 C23A N5 C25A 169.0(14) . . . . ?
