#------------------------------------------------------------------------------
#$Date: 2019-11-03 10:27:52 +0200 (Sun, 03 Nov 2019) $
#$Revision: 221150 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/80/4128011.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_4128011
loop_
_publ_author_name
'Tao, Wenjie'
'Bower, Jamey K.'
'Moore, Curtis E.'
'Zhang, Shiyu'
_publ_section_title
;
 Dicopper μ-Oxo, μ-Nitrosyl Complex from the Activation of NO or Nitrite
 at a Dicopper Center.
;
_journal_issue                   26
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10159
_journal_page_last               10164
_journal_paper_doi               10.1021/jacs.9b03635
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         'C31 H28 Cu2 N5 O5, C4 H6 F3 O4 S, C F3 O3 S'
_chemical_formula_sum            'C36 H34 Cu2 F6 N5 O12 S2'
_chemical_formula_weight         1033.88
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2019-03-21
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 109.398(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   35.132(4)
_cell_length_b                   10.4087(10)
_cell_length_c                   14.2824(15)
_cell_measurement_reflns_used    5071
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.291
_cell_measurement_theta_min      2.861
_cell_volume                     4926.3(9)
_computing_cell_refinement       'SAINT v8.38A (Bruker, 2017)'
_computing_data_collection       'APEX3 v2017.3-0 (Bruker, 2017)'
_computing_data_reduction        'SAINT v8.38A (Bruker, 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_temperature      100
_diffrn_detector                 'Bruker Photon II area detector'
_diffrn_detector_area_resol_mean 10.5
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Curved-Graphite, Bruker TRIUMPH'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9690
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.470
_diffrn_reflns_theta_min         2.861
_diffrn_source                   'sealed tube'
_diffrn_source_type              fine-focus
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.028
_exptl_absorpt_correction_T_max  0.260242
_exptl_absorpt_correction_T_min  0.220663
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 59328 reflections, Rint = 0.0525
 (31200 with I > 3sig(I), Rint = 0.0412)
;
_exptl_crystal_colour            Red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_description       Block
_exptl_crystal_F_000             2100
_exptl_crystal_size_max          0.357
_exptl_crystal_size_mid          0.331
_exptl_crystal_size_min          0.248
_refine_diff_density_max         0.647
_refine_diff_density_min         -0.864
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         9690
_refine_ls_number_restraints     265
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0592
_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)+(0.0860P)²+13.3702P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1473
_refine_ls_wR_factor_ref         0.1606
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7803
_reflns_number_total             9690
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b03635_si_004.cif
_cod_data_source_block           Py4DMBCu_O_NO_OTf2_WJ022819
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_crystal_colour_primary' value 'Red' changed to 'red'
according to
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               4128011
_shelx_shelxl_version_number     2018/3
_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   0.785
_shelx_estimated_absorpt_t_min   0.710
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.6807(16)
 0.3193(16)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Shared sites
{O1, N1}
4. Uiso/Uaniso restraints and constraints
Uanis(O2) = Uanis(N1) = Uanis(O1)
Uanis(C19) = Uanis(C17)
Uanis(N4) = Uanis(N3)
5. Rigid body (RIGU) restrains
 N3, C17, C18, C19
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C7, C12, C8, C9, C10, C11
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 Cu2, O4, N3, N4, C13, C14, C15, C16, C17, C18, C19, C20, C21, C22, C23
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 O2S, C4S, C5S, C6S
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 S2A, F4A, F5A, F6A, O4A, O5A, O6A, C2A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C2S
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C2S, O1S
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C3SB, C1S, C3S, C2S
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
6. Same fragment restrains
{S1A, F1A, F2A, F3A, O1A, O2A, O3A, C1A} sigma for 1-2: 0.02, 1-3: 0.04
as
{S2A, F4A, F5A, F6A, O4A, O5A, O6A, C2A}
7. Others
 1*[Sof(C3SB)+Sof(H3SA)+Sof(H3SB)+Sof(H3SC)]+1*[Sof(C1S)+Sof(H1SA)+Sof(H1SB)+
 Sof(H1SC)]+1*[Sof(C3S)+Sof(H3SD)+Sof(H3SE)+Sof(H3SF)]=1 with esd of 0
 Sof(C3SB)=Sof(H3SA)=Sof(H3SB)=Sof(H3SC)=FVAR(1)
 Sof(C1S)=Sof(H1SA)=Sof(H1SB)=Sof(H1SC)=FVAR(2)
 Sof(C3S)=Sof(H3SD)=Sof(H3SE)=Sof(H3SF)=FVAR(3)
 Fixed Sof: C7(0.5) C8(0.5) H8(0.5) C9(0.5) H9(0.5) C10(0.5) H10(0.5) C11(0.5)
 H11(0.5) C12(0.5) O2(0.5) N1(0.5) O1(0.5) N3(0.5) N4(0.5) C13(0.5) H13(0.5)
 C14(0.5) H14(0.5) C15(0.5) H15(0.5) C16(0.5) H16(0.5) C17(0.5) C18(0.5)
 H18(0.5) C19(0.5) C20(0.5) H20(0.5) C21(0.5) H21(0.5) C22(0.5) H22(0.5)
 C23(0.5) H23(0.5) S1A(0.5) F1A(0.5) F2A(0.5) F3A(0.5) O1A(0.5) O2A(0.5)
 O3A(0.5) C1A(0.5) S2A(0.5) F4A(0.5) F5A(0.5) F6A(0.5) O4A(0.5) O5A(0.5)
 O6A(0.5) C2A(0.5) O2S(0.5) C4S(0.5) H4SA(0.5) H4SB(0.5) H4SC(0.5) C5S(0.5)
 C6S(0.5) H6SA(0.5) H6SB(0.5) H1A(0.5)
8.a Ternary CH refined with riding coordinates:
 C6(H6), C18(H18)
8.b Me refined with riding coordinates:
 C4S(H4SA,H4SB,H4SC), C6S(H6SA,H6SB,H1A), C1S(H1SA,H1SB,H1SC), C3SB(H3SA,H3SB,
 H3SC), C3S(H3SD,H3SE,H3SF)
8.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C10(H10), C11(H11), C13(H13),
 C14(H14), C15(H15), C16(H16), C20(H20), C21(H21), C22(H22), C23(H23)
8.d Fitted hexagon refined as free rotating group:
 C7(C8,C9,C10,C11,C12)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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_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 0.37182(3) 0.500000 0.64285(7) 0.0387(2) Uani 1 2 d S T P . .
Cu2 Cu 0.33499(3) 0.500000 0.43366(7) 0.0363(2) Uani 1 2 d S TU P B .
O1S O 0.26414(18) 0.500000 0.3654(6) 0.078(2) Uani 1 2 d S TU P . .
O3 O 0.44568(14) 0.500000 0.6131(4) 0.0377(11) Uani 1 2 d S T P A .
O4 O 0.41144(14) 0.500000 0.4216(4) 0.0351(10) Uani 1 2 d S TU P . .
N2 N 0.40698(14) 0.6346(4) 0.7295(3) 0.0418(10) Uani 1 1 d . . . . .
C1 C 0.39285(19) 0.7336(6) 0.7657(5) 0.0576(16) Uani 1 1 d . . . . .
H1 H 0.364412 0.744182 0.745858 0.069 Uiso 1 1 calc R . . . .
C2S C 0.2383(3) 0.500000 0.3991(13) 0.099(4) Uani 1 2 d S TU P B .
C2 C 0.4163(3) 0.8207(6) 0.8292(7) 0.077(2) Uani 1 1 d . . . . .
H2 H 0.404582 0.889139 0.854161 0.092 Uiso 1 1 calc R . . . .
C3 C 0.4583(2) 0.8080(7) 0.8573(6) 0.069(2) Uani 1 1 d . . . . .
H3 H 0.475724 0.867804 0.901359 0.083 Uiso 1 1 calc R . . . .
C4 C 0.47370(18) 0.7064(5) 0.8194(5) 0.0493(13) Uani 1 1 d . . . . .
H4 H 0.502040 0.696488 0.835454 0.059 Uiso 1 1 calc R . . . .
C5 C 0.44751(17) 0.6189(5) 0.7577(4) 0.0399(12) Uani 1 1 d . . . . .
C6 C 0.46186(19) 0.500000 0.7174(6) 0.0372(15) Uani 1 2 d S T P . .
H6 H 0.492004 0.500000 0.738656 0.045 Uiso 1 2 calc RS T P . .
C7 C 0.46273(19) 0.4183(7) 0.5609(4) 0.036(2) Uani 0.5 1 d . U . . .
C8 C 0.4961(2) 0.3401(8) 0.6035(5) 0.043(2) Uani 0.5 1 d G U . A -1
H8 H 0.508519 0.338105 0.673596 0.052 Uiso 0.5 1 calc R . . A -1
C9 C 0.5112(2) 0.2648(7) 0.5436(7) 0.053(3) Uani 0.5 1 d G U . A -1
H9 H 0.534015 0.211389 0.572706 0.063 Uiso 0.5 1 calc R . . A -1
C10 C 0.4930(3) 0.2678(7) 0.4411(7) 0.048(3) Uani 0.5 1 d G U . A -1
H10 H 0.503370 0.216347 0.400109 0.058 Uiso 0.5 1 calc R . . A -1
C11 C 0.4597(2) 0.3460(7) 0.3985(4) 0.044(2) Uani 0.5 1 d G U . A -1
H11 H 0.447230 0.348022 0.328400 0.053 Uiso 0.5 1 calc R . . A -1
C12 C 0.44453(17) 0.4213(7) 0.4584(4) 0.0347(19) Uani 0.5 1 d G U . A .
O2 O 0.3419(3) 0.7147(8) 0.5417(7) 0.0601(11) Uani 0.5 1 d . . . B 1
N1 N 0.33990(16) 0.6175(4) 0.5413(4) 0.0601(11) Uani 0.5 1 d . . . B 1
O1 O 0.33990(16) 0.6175(4) 0.5413(4) 0.0601(11) Uani 0.5 1 d . . . B 2
N3 N 0.3379(11) 0.3643(18) 0.344(3) 0.037(2) Uani 0.5 1 d . U . B -1
N4 N 0.3380(11) 0.6305(18) 0.328(3) 0.037(2) Uani 0.5 1 d . U . B -1
C13 C 0.3130(7) 0.2588(19) 0.3298(15) 0.046(5) Uani 0.5 1 d . U . B -1
H13 H 0.293740 0.253190 0.363157 0.055 Uiso 0.5 1 calc R . . B -1
C14 C 0.3158(5) 0.1620(15) 0.2679(16) 0.068(5) Uani 0.5 1 d . U . B -1
H14 H 0.296819 0.093646 0.253602 0.082 Uiso 0.5 1 calc R . . B -1
C15 C 0.3462(5) 0.1628(15) 0.2257(16) 0.076(5) Uani 0.5 1 d . U . B -1
H15 H 0.350184 0.092286 0.187678 0.091 Uiso 0.5 1 calc R . . B -1
C16 C 0.3708(5) 0.2724(14) 0.2417(13) 0.058(4) Uani 0.5 1 d . U . B -1
H16 H 0.391011 0.278806 0.211328 0.069 Uiso 0.5 1 calc R . . B -1
C17 C 0.3659(5) 0.3714(17) 0.3016(14) 0.0394(18) Uani 0.5 1 d . U . B -1
C18 C 0.3906(3) 0.487(2) 0.3171(6) 0.037(2) Uani 0.5 1 d . U . B -1
H18 H 0.410869 0.476950 0.282190 0.045 Uiso 0.5 1 calc R . . B -1
C19 C 0.3644(5) 0.6094(18) 0.2770(14) 0.0394(18) Uani 0.5 1 d . U . B -1
C20 C 0.3667(5) 0.6803(14) 0.2028(11) 0.047(3) Uani 0.5 1 d . U . B -1
H20 H 0.386271 0.662075 0.171930 0.056 Uiso 0.5 1 calc R . . B -1
C21 C 0.3403(4) 0.7814(13) 0.1706(11) 0.051(3) Uani 0.5 1 d . U . B -1
H21 H 0.341420 0.833888 0.117083 0.061 Uiso 0.5 1 calc R . . B -1
C22 C 0.3136(4) 0.8047(13) 0.2148(12) 0.049(3) Uani 0.5 1 d . U . B -1
H22 H 0.294786 0.873041 0.192578 0.058 Uiso 0.5 1 calc R . . B -1
C23 C 0.3130(7) 0.7269(19) 0.2959(15) 0.041(4) Uani 0.5 1 d . U . B -1
H23 H 0.293752 0.745138 0.327737 0.050 Uiso 0.5 1 calc R . . B -1
S1A S 0.42907(9) 0.9440(3) 1.0883(2) 0.0428(6) Uani 0.5 1 d D . . C -1
F1A F 0.4500(2) 1.1366(8) 1.2142(8) 0.079(3) Uani 0.5 1 d D . . C -1
F2A F 0.4880(2) 0.9658(8) 1.2561(5) 0.070(3) Uani 0.5 1 d D . . C -1
F3A F 0.4291(3) 0.9649(6) 1.2698(6) 0.077(3) Uani 0.5 1 d D . . C -1
O1A O 0.4316(3) 0.8109(7) 1.1060(8) 0.060(2) Uani 0.5 1 d D . . C -1
O2A O 0.3884(2) 1.008(3) 1.0562(7) 0.081(4) Uani 0.5 1 d D . . C -1
O3A O 0.4563(2) 1.010(3) 1.0418(6) 0.062(4) Uani 0.5 1 d D . . C -1
C1A C 0.4503(3) 1.013(3) 1.2115(9) 0.048(4) Uani 0.5 1 d D . . C -1
S2A S 0.29436(12) 0.5278(13) 0.7537(4) 0.111(4) Uani 0.5 1 d D U . D -1
F4A F 0.2696(5) 0.628(3) 0.8933(15) 0.247(10) Uani 0.5 1 d D U . D -1
F5A F 0.3324(5) 0.637(2) 0.9213(16) 0.209(9) Uani 0.5 1 d D U . D -1
F6A F 0.3041(10) 0.447(3) 0.9348(16) 0.241(10) Uani 0.5 1 d D U . D -1
O4A O 0.3322(2) 0.479(3) 0.7587(8) 0.071(6) Uani 0.5 1 d D U . D -1
O5A O 0.2589(3) 0.4438(13) 0.7230(13) 0.124(5) Uani 0.5 1 d D U . D -1
O6A O 0.2867(4) 0.6546(13) 0.7065(11) 0.107(4) Uani 0.5 1 d D U . D -1
C2A C 0.2994(7) 0.565(3) 0.8815(15) 0.163(7) Uani 0.5 1 d D U . D -1
O2S O 0.4355(3) 0.5415(8) 1.1452(6) 0.062(3) Uani 0.5 1 d . U . E -1
C4S C 0.4358(4) 0.495(7) 0.9885(10) 0.091(5) Uani 0.5 1 d . U . E -1
H4SA H 0.418545 0.521563 0.922174 0.136 Uiso 0.5 1 calc R . . E -1
H4SB H 0.463658 0.522300 0.999015 0.136 Uiso 0.5 1 calc R . . E -1
H4SC H 0.434938 0.401364 0.994174 0.136 Uiso 0.5 1 calc R . . E -1
C5S C 0.4225(4) 0.5503(13) 1.0579(9) 0.062(4) Uani 0.5 1 d . U . E -1
C6S C 0.3899(10) 0.647(4) 1.0138(17) 0.23(2) Uani 0.5 1 d . U . E -1
H6SA H 0.381993 0.644402 0.941225 0.344 Uiso 0.5 1 calc R . . E -1
H6SB H 0.366465 0.626959 1.033875 0.344 Uiso 0.5 1 calc R . . E -1
H1A H 0.399857 0.733142 1.037396 0.344 Uiso 0.5 1 calc R . . E -1
C1S C 0.2219(12) 0.632(3) 0.427(3) 0.169(14) Uani 0.503(4) 1 d . U . B -1
H1SA H 0.200288 0.613892 0.454661 0.253 Uiso 0.503(4) 1 calc R . . B -1
H1SB H 0.243978 0.676838 0.477126 0.253 Uiso 0.503(4) 1 calc R . . B -1
H1SC H 0.211457 0.685161 0.367944 0.253 Uiso 0.503(4) 1 calc R . . B -1
C3SB C 0.1957(12) 0.500000 0.341(5) 0.185(19) Uani 0.377(8) 2 d S TU P . .
H3SA H 0.179795 0.500000 0.386371 0.277 Uiso 0.377(8) 2 calc RS T P B .
H3SB H 0.189193 0.576875 0.299494 0.277 Uiso 0.189(4) 1 calc R . . . .
H3SC H 0.189193 0.423125 0.299494 0.277 Uiso 0.189(4) 1 calc R . . . .
C3S C 0.2392(13) 0.433(4) 0.480(4) 0.148(19) Uani 0.308(4) 1 d . U . B -1
H3SD H 0.214123 0.447889 0.494686 0.222 Uiso 0.308(4) 1 calc R . . B -1
H3SE H 0.241842 0.341222 0.468590 0.222 Uiso 0.308(4) 1 calc R . . B -1
H3SF H 0.262218 0.461165 0.536998 0.222 Uiso 0.308(4) 1 calc R . . B -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
N2 Cu1 Cu2 128.61(13) . .
N2 Cu1 Cu2 128.60(13) 6_565 .
N2 Cu1 N2 88.9(3) . 6_565
N1 Cu1 Cu2 42.69(14) 6_565 .
N1 Cu1 Cu2 42.69(14) . .
N1 Cu1 N2 96.1(2) 6_565 6_565
N1 Cu1 N2 170.69(19) . 6_565
N1 Cu1 N2 96.1(2) . .
N1 Cu1 N2 170.7(2) 6_565 .
N1 Cu1 N1 78.0(3) . 6_565
O1 Cu1 Cu2 42.69(14) . .
O1 Cu1 N2 96.1(2) . .
O1S Cu2 Cu1 119.1(2) . .
N1 Cu2 Cu1 43.13(14) 6_565 .
N1 Cu2 Cu1 43.13(14) . .
N1 Cu2 O1S 97.6(2) . .
N1 Cu2 O1S 97.6(2) 6_565 .
N1 Cu2 N1 78.8(3) . 6_565
N1 Cu2 N3 169.2(11) . .
N1 Cu2 N3 93.1(7) 6_565 .
N1 Cu2 N4 98.7(6) . .
N1 Cu2 N4 172.1(11) 6_565 .
O1 Cu2 Cu1 43.13(14) . .
O1 Cu2 O1S 97.6(2) . .
N3 Cu2 Cu1 126.3(10) . .
N3 Cu2 O1S 90.4(11) . .
N3 Cu2 N4 88.4(3) . .
N4 Cu2 Cu1 130.9(9) . .
N4 Cu2 O1S 90.1(11) . .
C2S O1S Cu2 134.0(10) . .
C7 O3 C6 118.2(4) 6_565 .
C7 O3 C6 118.2(4) . .
C7 O3 C7 75.4(6) 6_565 .
C12 O4 C12 73.1(8) 6_565 .
C12 O4 C18 114.4(7) . .
C12 O4 C18 121.9(8) 6_565 .
C1 N2 Cu1 123.6(4) . .
C1 N2 C5 118.1(5) . .
C5 N2 Cu1 118.2(4) . .
N2 C1 H1 117.9 . .
N2 C1 C2 124.1(6) . .
C2 C1 H1 117.9 . .
O1S C2S C1S 120.3(13) . 6_565
O1S C2S C1S 120.3(13) . .
O1S C2S C3SB 125(3) . .
O1S C2S C3S 124.1(19) . .
C1S C2S C1S 119(3) 6_565 .
C3SB C2S C1S 75.6(19) . 6_565
C3SB C2S C1S 75.6(19) . .
C3S C2S C1S 41(3) . 6_565
C3S C2S C1S 98(2) . .
C3S C2S C3SB 102(3) . .
C1 C2 H2 120.7 . .
C1 C2 C3 118.6(6) . .
C3 C2 H2 120.7 . .
C2 C3 H3 120.9 . .
C4 C3 C2 118.3(6) . .
C4 C3 H3 120.9 . .
C3 C4 H4 120.3 . .
C3 C4 C5 119.4(6) . .
C5 C4 H4 120.3 . .
N2 C5 C4 121.4(5) . .
N2 C5 C6 115.7(5) . .
C4 C5 C6 122.9(5) . .
O3 C6 C5 109.4(4) . .
O3 C6 C5 109.4(4) . 6_565
O3 C6 H6 109.6 . .
C5 C6 C5 109.0(6) . 6_565
C5 C6 H6 109.6 6_565 .
C5 C6 H6 109.6 . .
O3 C7 C7 52.3(3) . 6_565
C8 C7 O3 125.0(5) . .
C8 C7 C7 125.9(3) . 6_565
C8 C7 C12 120.0 . .
C12 C7 O3 115.0(5) . .
C12 C7 C7 88.7(3) . 6_565
C7 C8 H8 120.0 . .
C7 C8 C9 120.0 . .
C9 C8 H8 120.0 . .
C8 C9 H9 120.0 . .
C10 C9 C8 120.0 . .
C10 C9 H9 120.0 . .
C9 C10 H10 120.0 . .
C9 C10 C11 120.0 . .
C11 C10 H10 120.0 . .
C10 C11 H11 120.0 . .
C10 C11 C12 120.0 . .
C12 C11 H11 120.0 . .
O4 C12 C7 116.7(5) . .
O4 C12 C11 123.3(5) . .
O4 C12 C12 53.4(6) . 6_565
C7 C12 C12 91.3 . 6_565
C11 C12 C7 120.0 . .
C11 C12 C12 124.3 . 6_565
Cu2 N1 Cu1 94.18(19) . .
O2 N1 Cu1 127.1(7) . .
O2 N1 Cu2 128.7(7) . .
Cu2 O1 Cu1 94.18(19) . .
C13 N3 Cu2 120.8(18) . .
C17 N3 Cu2 118(2) . .
C17 N3 C13 121(2) . .
C19 N4 Cu2 119.5(19) . .
C23 N4 Cu2 124.9(18) . .
C23 N4 C19 115(2) . .
N3 C13 H13 119.8 . .
C14 C13 N3 120.5(19) . .
C14 C13 H13 119.8 . .
C13 C14 H14 119.7 . .
C13 C14 C15 120.5(14) . .
C15 C14 H14 119.7 . .
C14 C15 H15 121.5 . .
C14 C15 C16 117.0(13) . .
C16 C15 H15 121.5 . .
C15 C16 H16 119.7 . .
C17 C16 C15 120.6(15) . .
C17 C16 H16 119.7 . .
N3 C17 C16 120.5(18) . .
N3 C17 C18 118.4(18) . .
C16 C17 C18 121.0(14) . .
O4 C18 C17 108.1(13) . .
O4 C18 H18 109.2 . .
O4 C18 C19 109.7(13) . .
C17 C18 H18 109.2 . .
C17 C18 C19 111.5(7) . .
C19 C18 H18 109.2 . .
N4 C19 C18 110.6(18) . .
C20 C19 N4 125(2) . .
C20 C19 C18 124.5(13) . .
C19 C20 H20 120.5 . .
C19 C20 C21 118.9(14) . .
C21 C20 H20 120.5 . .
C20 C21 H21 120.4 . .
C22 C21 C20 119.3(13) . .
C22 C21 H21 120.4 . .
C21 C22 H22 120.2 . .
C21 C22 C23 119.5(13) . .
C23 C22 H22 120.2 . .
N4 C23 C22 122.4(18) . .
N4 C23 H23 118.8 . .
C22 C23 H23 118.8 . .
O1A S1A O2A 119.3(12) . .
O1A S1A O3A 121.3(10) . .
O1A S1A C1A 103.7(11) . .
O2A S1A C1A 99.3(9) . .
O3A S1A O2A 110.0(12) . .
O3A S1A C1A 97.5(9) . .
F1A C1A S1A 114.9(13) . .
F1A C1A F2A 111.6(16) . .
F1A C1A F3A 109.6(15) . .
F2A C1A S1A 109.4(15) . .
F2A C1A F3A 102.7(16) . .
F3A C1A S1A 107.9(14) . .
O4A S2A O5A 119.6(14) . .
O4A S2A O6A 112.2(12) . .
O4A S2A C2A 104.6(9) . .
O5A S2A O6A 113.2(9) . .
O5A S2A C2A 102.6(10) . .
O6A S2A C2A 102.2(12) . .
F4A C2A S2A 115.3(18) . .
F4A C2A F5A 107(2) . .
F4A C2A F6A 109(2) . .
F5A C2A S2A 109.1(17) . .
F5A C2A F6A 109(2) . .
F6A C2A S2A 107.7(15) . .
H4SA C4S H4SB 109.5 . .
H4SA C4S H4SC 109.5 . .
H4SB C4S H4SC 109.5 . .
C5S C4S H4SA 109.5 . .
C5S C4S H4SB 109.5 . .
C5S C4S H4SC 109.5 . .
O2S C5S C4S 129(2) . .
O2S C5S C6S 117.9(14) . .
C4S C5S C6S 112(2) . .
C5S C6S H6SA 109.5 . .
C5S C6S H6SB 109.5 . .
C5S C6S H1A 109.5 . .
H6SA C6S H6SB 109.5 . .
H6SA C6S H1A 109.5 . .
H6SB C6S H1A 109.5 . .
C2S C1S H1SA 109.5 . .
C2S C1S H1SB 109.5 . .
C2S C1S H1SC 109.5 . .
H1SA C1S H1SB 109.5 . .
H1SA C1S H1SC 109.5 . .
H1SB C1S H1SC 109.5 . .
C2S C3SB H3SA 109.5 . .
C2S C3SB H3SB 109.5 . .
C2S C3SB H3SC 109.5 . .
H3SA C3SB H3SB 109.5 . .
H3SA C3SB H3SC 109.5 . .
H3SB C3SB H3SC 109.5 . .
C2S C3S H3SD 109.5 . .
C2S C3S H3SE 109.5 . .
C2S C3S H3SF 109.5 . .
H3SD C3S H3SE 109.5 . .
H3SD C3S H3SF 109.5 . .
H3SE C3S H3SF 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 Cu2 2.8343(14) .
Cu1 N2 2.001(5) .
Cu1 N2 2.001(5) 6_565
Cu1 N1 1.943(5) .
Cu1 N1 1.943(5) 6_565
Cu1 O1 1.943(5) .
Cu2 O1S 2.352(6) .
Cu2 N1 1.927(5) 6_565
Cu2 N1 1.927(5) .
Cu2 O1 1.927(5) .
Cu2 N3 1.93(3) .
Cu2 N4 2.05(3) .
O1S C2S 1.160(14) .
O3 C6 1.407(10) .
O3 C7 1.391(6) .
O3 C7 1.391(7) 6_565
O4 C12 1.376(8) 6_565
O4 C12 1.376(6) .
O4 C18 1.434(10) .
N2 C1 1.321(8) .
N2 C5 1.355(7) .
C1 H1 0.9500 .
C1 C2 1.352(10) .
C2S C1S 1.59(3) 6_565
C2S C1S 1.59(3) .
C2S C3SB 1.45(4) .
C2S C3S 1.35(4) .
C2 H2 0.9500 .
C2 C3 1.400(11) .
C3 H3 0.9500 .
C3 C4 1.378(9) .
C4 H4 0.9500 .
C4 C5 1.383(8) .
C5 C6 1.520(7) .
C6 H6 1.0000 .
C7 C7 1.700(14) 6_565
C7 C8 1.3900 .
C7 C12 1.3900 .
C8 H8 0.9500 .
C8 C9 1.3900 .
C9 H9 0.9500 .
C9 C10 1.3900 .
C10 H10 0.9500 .
C10 C11 1.3900 .
C11 H11 0.9500 .
C11 C12 1.3900 .
C12 C12 1.639(14) 6_565
O2 N1 1.015(9) .
N3 C13 1.38(3) .
N3 C17 1.32(3) .
N4 C19 1.38(2) .
N4 C23 1.31(4) .
C13 H13 0.9500 .
C13 C14 1.36(2) .
C14 H14 0.9500 .
C14 C15 1.39(2) .
C15 H15 0.9500 .
C15 C16 1.40(2) .
C16 H16 0.9500 .
C16 C17 1.39(2) .
C17 C18 1.46(2) .
C18 H18 1.0000 .
C18 C19 1.57(2) .
C19 C20 1.32(2) .
C20 H20 0.9500 .
C20 C21 1.377(19) .
C21 H21 0.9500 .
C21 C22 1.32(2) .
C22 H22 0.9500 .
C22 C23 1.42(2) .
C23 H23 0.9500 .
S1A O1A 1.406(8) .
S1A O2A 1.504(14) .
S1A O3A 1.499(15) .
S1A C1A 1.817(17) .
F1A C1A 1.28(3) .
F2A C1A 1.357(17) .
F3A C1A 1.383(18) .
S2A O4A 1.403(13) .
S2A O5A 1.464(13) .
S2A O6A 1.465(17) .
S2A C2A 1.82(2) .
F4A C2A 1.29(3) .
F5A C2A 1.33(2) .
F6A C2A 1.43(2) .
O2S C5S 1.181(14) .
C4S H4SA 0.9800 .
C4S H4SB 0.9800 .
C4S H4SC 0.9800 .
C4S C5S 1.36(3) .
C5S C6S 1.50(3) .
C6S H6SA 0.9800 .
C6S H6SB 0.9800 .
C6S H1A 0.9800 .
C1S H1SA 0.9800 .
C1S H1SB 0.9800 .
C1S H1SC 0.9800 .
C3SB H3SA 0.9800 .
C3SB H3SB 0.9800 .
C3SB H3SC 0.9800 .
C3S H3SD 0.9800 .
C3S H3SE 0.9800 .
C3S H3SF 0.9800 .
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.6807(16)
2 0.3193(16)
