#------------------------------------------------------------------------------
#$Date: 2020-04-04 13:20:06 +0300 (Sat, 04 Apr 2020) $
#$Revision: 250129 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/63/7126335.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_7126335
loop_
_publ_author_name
'Craig, Gavin A.'
'Larpent, Patrick'
'Urabe, Hinano'
'Legrand, Alexandre'
'Bonneau, Mickaele'
'Kusaka, Shinpei'
'Furukawa, Shuhei'
_publ_section_title
;
 Hysteresis in the gas sorption isotherms of metal-organic cages
 accompanied by subtle changes in molecular packing.
;
_journal_issue                   25
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3689
_journal_page_last               3692
_journal_paper_doi               10.1039/d0cc00932f
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C108.5 H79 Cu4 N2 O24, 1.4(C4 H9 N O)'
_chemical_formula_sum            'C128.5 H124 Cu4 N7 O29'
_chemical_formula_weight         2484.50
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2019-10-11
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-11-18 deposited with the CCDC.	2020-02-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.254(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.2345(3)
_cell_length_b                   29.3603(5)
_cell_length_c                   16.5980(4)
_cell_measurement_reflns_used    28687
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.5460
_cell_measurement_theta_min      2.0990
_cell_volume                     6465.0(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  67.00   0.30   16.00    --  -20.60  45.00 -18.92  590
  2  ω   -110.00  67.00   0.30   16.00    --  -20.60  45.00 -18.92  590
  3  ω     18.00  67.20   0.30   16.00    --  -20.60  45.00  -6.80  164
  4  ω    -86.00 -60.20   0.30   16.00    --  -20.60  45.00  60.00   86
  5  ω    -19.00  63.20   0.30   16.00    --  -20.60  45.00  60.00  274
  6  ω   -109.00  67.10   0.30   16.00    --  -20.60  45.00 179.59  587
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): fixed-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0086064000
_diffrn_orient_matrix_UB_12      0.0147329000
_diffrn_orient_matrix_UB_13      0.0358596000
_diffrn_orient_matrix_UB_21      0.0072802000
_diffrn_orient_matrix_UB_22      0.0184840000
_diffrn_orient_matrix_UB_23      -0.0246376000
_diffrn_orient_matrix_UB_31      -0.0522509000
_diffrn_orient_matrix_UB_32      0.0049703000
_diffrn_orient_matrix_UB_33      -0.0145318000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.916
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            78471
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.916
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.075
_diffrn_reflns_theta_min         1.912
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.723
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92561
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.43c (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_description       block
_exptl_crystal_F_000             2584
_exptl_crystal_preparation       'Gas sorption measurements'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.979
_refine_diff_density_min         -0.598
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     737
_refine_ls_number_reflns         15871
_refine_ls_number_restraints     112
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0602
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0784P)²+9.0344P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1634
_refine_ls_wR_factor_ref         0.1746
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12704
_reflns_number_total             15871
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc00932f2.cif
_cod_data_source_block           gac354_sq
_cod_original_formula_sum        'C128.50 H124 Cu4 N7 O29'
_cod_database_code               7126335
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Cu4 C100 H65 O10 N2'
_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   0.931
_shelx_estimated_absorpt_t_min   0.899
_reflns_odcompleteness_completeness 99.59
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.04
_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
 O60-H60A = O60-H60B
 0.88 with sigma of 0.01
 H60A-H60B
 1.33 with sigma of 0.02
 C80-N82 = N2S-C5S
 1.35 with sigma of 0.01
 N82-C83 = N2S-C8S = N2S-C7S
 1.46 with sigma of 0.01
 N82-C84
 1.46 with sigma of 0.01
 C81-C84
 2.88 with sigma of 0.02
 C83-C84
 2.5 with sigma of 0.02
 C5S-C6S
 1.5 with sigma of 0.01
3. Rigid bond restraints
 O70, C71, N72, C74, C75, C73
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 O1S, N1S, C3S, C2S, C4S, C1S
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
O70 \\sim C71 \\sim N72 \\sim C74 \\sim C75 \\sim C73: within 1.7A with sigma
of 0.02 and sigma for terminal atoms of 0.02
O1S \\sim N1S \\sim C3S \\sim C2S \\sim C4S \\sim C1S: within 1.7A with sigma
of 0.02 and sigma for terminal atoms of 0.02
Uanis(N72) \\sim Ueq, Uanis(C74) \\sim Ueq, Uanis(C75) \\sim Ueq: with sigma of
0.007 and sigma for terminal atoms of 0.014
Uanis(O70) = Uanis(O80)
Uanis(N82) = Uanis(N72)
Uanis(C80) = Uanis(C71)
Uanis(C81) = Uanis(C73)
Uanis(C83) = Uanis(C74)
Uanis(C84) = Uanis(C75)
5. Others
 Sof(O80)=Sof(C80)=Sof(C81)=Sof(H81A)=Sof(H81B)=Sof(H81C)=Sof(C83)=Sof(H83A)=
 Sof(H83B)=Sof(H83C)=Sof(N82)=Sof(C84)=Sof(H84A)=Sof(H84B)=Sof(H84C)=1-FVAR(1)
 Sof(O70)=Sof(C71)=Sof(N72)=Sof(C74)=Sof(H74A)=Sof(H74B)=Sof(H74C)=Sof(C75)=
 Sof(H75A)=Sof(H75B)=Sof(H75C)=Sof(C73)=Sof(H73A)=Sof(H73B)=Sof(H73C)=FVAR(1)
 Fixed Sof: H60A(0.75) O1S(0.5) N1S(0.5) C3S(0.5) H3SA(0.5) H3SB(0.5)
 H3SC(0.5) C2S(0.5) H2SA(0.5) H2SB(0.5) H2SC(0.5) C4S(0.5) H4SA(0.5) H4SB(0.5)
 H4SC(0.5) C1S(0.5) C61(0.25) H61A(0.25) H61B(0.25) H61C(0.25) O4S(0.2)
 C5S(0.2) N2S(0.2) C7S(0.2) H7SA(0.2) H7SB(0.2) H7SC(0.2) C6S(0.2) H6SA(0.2)
 H6SB(0.2) H6SC(0.2) C8S(0.2) H8SA(0.2) H8SB(0.2) H8SC(0.2)
6.a Fixed occupancy and ADP/Uiso:
 H60A, H60B
6.b Riding coordinates:
 C81(H81A,H81B,H81C), C83(H83A,H83B,H83C)
6.c Me refined with riding coordinates:
 C74(H74A,H74B,H74C), C84(H84A,H84B,H84C), C7S(H7SA,H7SB,H7SC), C6S(H6SA,H6SB,
 H6SC), C8S(H8SA,H8SB,H8SC)
6.d Aromatic/amide H refined with riding coordinates:
 C6(H6), C14(H14), C23(H23), C21(H21), C48(H48), C20(H20), C12(H12), C2(H2),
 C10(H10), C37(H37), C39(H39), C4(H4), C19(H19), C27(H27), C35(H35), C45(H45),
 C44(H44), C11(H11), C46(H46), C36(H36), C31(H31), C29(H29)
6.e Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C50(H50A,H50B,H50C), C75(H75A,H75B,H75C), C73(H73A,H73B,
 H73C), C3S(H3SA,H3SB,H3SC), C2S(H2SA,H2SB,H2SC), C4S(H4SA,H4SB,H4SC), C61(H61A,
 H61B,H61C)
;
_platon_squeeze_void_probe_radius 1.20
_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 1.084
_oxdiff_exptl_absorpt_empirical_full_min 0.923
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 -0.16189(3) 0.64381(2) 0.11603(2) 0.03210(10) Uani 1 1 d . . . . .
Cu2 Cu 0.09217(3) 0.40648(2) 0.74324(2) 0.03262(10) Uani 1 1 d . . . . .
O9 O -0.01975(16) 0.65796(8) 0.13909(14) 0.0423(5) Uani 1 1 d . . . . .
O7 O 0.29259(16) 0.37679(7) 0.88336(14) 0.0410(5) Uani 1 1 d . . . . .
O2 O -0.16371(18) 0.69352(7) 0.19414(14) 0.0437(5) Uani 1 1 d . . . . .
O4 O 0.14883(17) 0.41316(7) 0.94129(14) 0.0410(5) Uani 1 1 d . . . . .
O10 O 0.03886(16) 0.61097(8) 0.25264(15) 0.0457(5) Uani 1 1 d . . . . .
O8 O 0.23347(16) 0.41630(8) 0.75928(14) 0.0414(5) Uani 1 1 d . . . . .
O5 O 0.10099(18) 0.45682(7) 0.82221(15) 0.0438(5) Uani 1 1 d . . . . .
O3 O -0.09502(19) 0.65119(7) 0.31374(14) 0.0445(5) Uani 1 1 d . . . . .
O1 O 0.19703(17) 0.81255(7) 0.92869(14) 0.0417(5) Uani 1 1 d . . . . .
O60 O 0.0297(3) 0.44451(11) 0.62568(19) 0.0692(8) Uani 1 1 d D . . . .
H60A H 0.064(5) 0.456(3) 0.595(3) 0.104 Uiso 0.75 1 d D . P A 1
H60B H -0.013(3) 0.4291(17) 0.581(2) 0.104 Uiso 1 1 d D . . B 1
C13 C -0.1256(2) 0.72839(10) 0.3306(2) 0.0369(6) Uani 1 1 d . . . . .
C22 C 0.1257(2) 0.49189(10) 0.9558(2) 0.0352(6) Uani 1 1 d . . . . .
C49 C 0.0493(2) 0.63992(10) 0.20058(19) 0.0360(6) Uani 1 1 d . . . . .
O6 O 0.7806(2) 0.64059(11) 0.6911(2) 0.0756(10) Uani 1 1 d . . . . .
C6 C 0.1498(2) 0.73658(10) 0.9105(2) 0.0395(6) Uani 1 1 d . . . . .
H6 H 0.177315 0.733580 0.970297 0.047 Uiso 1 1 calc R . . . .
C24 C 0.1254(2) 0.45050(10) 0.9020(2) 0.0354(6) Uani 1 1 d . . . . .
C5 C 0.1079(2) 0.69874(10) 0.8592(2) 0.0423(7) Uani 1 1 d . . . . .
C40 C 0.3031(2) 0.40028(9) 0.8237(2) 0.0347(6) Uani 1 1 d . . . . .
C14 C -0.0833(2) 0.72409(11) 0.4195(2) 0.0396(6) Uani 1 1 d . . . . .
H14 H -0.059262 0.695939 0.444006 0.047 Uiso 1 1 calc R . . . .
C38 C 0.4090(2) 0.41011(9) 0.8305(2) 0.0355(6) Uani 1 1 d . . . . .
C23 C 0.1191(2) 0.53475(10) 0.9190(2) 0.0374(6) Uani 1 1 d . . . . .
H23 H 0.116676 0.537659 0.862438 0.045 Uiso 1 1 calc R . . . .
C1 C 0.1508(2) 0.77874(10) 0.8726(2) 0.0375(6) Uani 1 1 d . . . . .
C8 C -0.0284(3) 0.75733(12) 0.5647(2) 0.0473(8) Uani 1 1 d . . . . .
C15 C -0.1283(2) 0.68786(10) 0.27500(19) 0.0358(6) Uani 1 1 d . . . . .
C18 C 0.1162(2) 0.57342(10) 0.9666(2) 0.0412(7) Uani 1 1 d . . . . .
C16 C 0.1110(2) 0.65464(11) 0.8985(2) 0.0453(7) Uani 1 1 d . . . . .
C21 C 0.1295(2) 0.48718(11) 1.0400(2) 0.0402(6) Uani 1 1 d . . . . .
H21 H 0.135529 0.458470 1.065026 0.048 Uiso 1 1 calc R . . . .
C9 C -0.0765(2) 0.76168(12) 0.4726(2) 0.0439(7) Uani 1 1 d . . . . .
C47 C 0.1561(2) 0.65323(11) 0.2134(2) 0.0398(6) Uani 1 1 d . . . . .
C48 C 0.2335(2) 0.63755(12) 0.2854(2) 0.0445(7) Uani 1 1 d . . . . .
H48 H 0.219266 0.618873 0.324698 0.053 Uiso 1 1 calc R . . . .
C20 C 0.1244(2) 0.52551(12) 1.0862(2) 0.0452(7) Uani 1 1 d . . . . .
H20 H 0.125387 0.522474 1.142290 0.054 Uiso 1 1 calc R . . . .
C7 C 0.0148(3) 0.75255(12) 0.6404(2) 0.0473(8) Uani 1 1 d . . . . .
C12 C -0.1653(2) 0.76995(11) 0.2931(2) 0.0417(7) Uani 1 1 d . . . . .
H12 H -0.194730 0.772658 0.233348 0.050 Uiso 1 1 calc R . . . .
C17 C 0.1128(2) 0.61791(11) 0.9291(2) 0.0453(7) Uani 1 1 d . . . . .
C2 C 0.1080(2) 0.78413(11) 0.7838(2) 0.0390(6) Uani 1 1 d . . . . .
H2 H 0.108405 0.812406 0.758669 0.047 Uiso 1 1 calc R . . . .
C10 C -0.1163(3) 0.80350(12) 0.4339(2) 0.0497(8) Uani 1 1 d . . . . .
H10 H -0.112618 0.828911 0.468368 0.060 Uiso 1 1 calc R . . . .
C37 C 0.4887(3) 0.38819(12) 0.8917(2) 0.0486(8) Uani 1 1 d . . . . .
H37 H 0.476887 0.366991 0.928545 0.058 Uiso 1 1 calc R . . . .
C34 C 0.5254(3) 0.45168(11) 0.7829(2) 0.0452(7) Uani 1 1 d . . . . .
C3 C 0.0639(2) 0.74629(11) 0.7323(2) 0.0425(7) Uani 1 1 d . . . . .
C39 C 0.4271(2) 0.44144(10) 0.7757(2) 0.0393(6) Uani 1 1 d . . . . .
H39 H 0.373219 0.455784 0.733580 0.047 Uiso 1 1 calc R . . . .
C4 C 0.0656(2) 0.70377(11) 0.7700(2) 0.0452(7) Uani 1 1 d . . . . .
H4 H 0.038283 0.678634 0.735292 0.054 Uiso 1 1 calc R . . . .
C43 C 0.3331(3) 0.64947(14) 0.2996(2) 0.0526(9) Uani 1 1 d . . . . .
C19 C 0.1180(3) 0.56804(12) 1.0506(2) 0.0478(8) Uani 1 1 d . . . . .
H19 H 0.114746 0.593544 1.082680 0.057 Uiso 1 1 calc R . . . .
C28 C 0.5406(3) 0.60572(13) 0.5251(2) 0.0497(8) Uani 1 1 d . . . . .
C27 C 0.6290(2) 0.63088(13) 0.5653(2) 0.0489(8) Uani 1 1 d . . . . .
H27 H 0.643517 0.656079 0.537882 0.059 Uiso 1 1 calc R . . . .
C33 C 0.5452(3) 0.48636(13) 0.7300(3) 0.0534(9) Uani 1 1 d . . . . .
C35 C 0.6047(3) 0.42944(14) 0.8438(3) 0.0589(10) Uani 1 1 d . . . . .
H35 H 0.670461 0.435686 0.848367 0.071 Uiso 1 1 calc R . . . .
C30 C 0.5856(3) 0.55521(13) 0.6468(3) 0.0545(9) Uani 1 1 d . . . . .
C45 C 0.2751(3) 0.69139(15) 0.1653(3) 0.0584(10) Uani 1 1 d . . . . .
H45 H 0.289230 0.708935 0.124419 0.070 Uiso 1 1 calc R . . . .
C44 C 0.3530(3) 0.67651(15) 0.2386(3) 0.0630(11) Uani 1 1 d . . . . .
H44 H 0.419049 0.684618 0.247146 0.076 Uiso 1 1 calc R . . . .
C32 C 0.5625(3) 0.51657(14) 0.6907(3) 0.0595(10) Uani 1 1 d . . . . .
C25 C 0.2048(3) 0.85621(11) 0.8927(2) 0.0487(8) Uani 1 1 d . . . . .
H25A H 0.138515 0.868238 0.862878 0.073 Uiso 1 1 calc GR . . . .
H25B H 0.239251 0.852957 0.852875 0.073 Uiso 1 1 calc GR . . . .
H25C H 0.241874 0.876648 0.938309 0.073 Uiso 1 1 calc GR . . . .
C11 C -0.1605(3) 0.80714(11) 0.3456(2) 0.0485(8) Uani 1 1 d . . . . .
H11 H -0.187527 0.834875 0.320834 0.058 Uiso 1 1 calc R . . . .
C46 C 0.1771(3) 0.68026(12) 0.1530(2) 0.0464(7) Uani 1 1 d . . . . .
H46 H 0.124861 0.690760 0.104335 0.056 Uiso 1 1 calc R . . . .
C36 C 0.5865(3) 0.39771(15) 0.8983(3) 0.0666(12) Uani 1 1 d . . . . .
H36 H 0.640174 0.382763 0.939408 0.080 Uiso 1 1 calc R . . . .
C41 C 0.4706(3) 0.62054(14) 0.4424(3) 0.0567(9) Uani 1 1 d . . . . .
C26 C 0.6940(3) 0.61784(14) 0.6457(3) 0.0555(9) Uani 1 1 d . . . . .
C31 C 0.6724(3) 0.58055(14) 0.6879(3) 0.0567(9) Uani 1 1 d . . . . .
H31 H 0.715748 0.572635 0.743092 0.068 Uiso 1 1 calc R . . . .
C42 C 0.4110(3) 0.63416(15) 0.3762(2) 0.0572(10) Uani 1 1 d . . . . .
C29 C 0.5202(3) 0.56755(14) 0.5655(3) 0.0541(9) Uani 1 1 d . . . . .
H29 H 0.462592 0.550349 0.537843 0.065 Uiso 1 1 calc R . . . .
C50 C 0.8069(4) 0.67741(18) 0.6456(3) 0.0836(16) Uani 1 1 d . . . . .
H50A H 0.815357 0.665754 0.594646 0.125 Uiso 1 1 calc GR . . . .
H50B H 0.868703 0.691173 0.682513 0.125 Uiso 1 1 calc GR . . . .
H50C H 0.754136 0.699791 0.629480 0.125 Uiso 1 1 calc GR . . . .
O70 O -0.2294(3) 0.68353(15) 0.0029(3) 0.0493(9) Uani 0.733(4) 1 d . U P C 1
C71 C -0.2176(5) 0.6897(2) -0.0606(4) 0.0657(13) Uani 0.733(4) 1 d . U P C 1
N72 N -0.2870(6) 0.7149(3) -0.1241(4) 0.096(2) Uani 0.733(4) 1 d . U P C 1
C74 C -0.2784(10) 0.7256(4) -0.2049(7) 0.160(4) Uani 0.733(4) 1 d . U P C 1
H74A H -0.335314 0.743478 -0.238999 0.240 Uiso 0.733(4) 1 calc R . P C 1
H74B H -0.217527 0.742526 -0.194979 0.240 Uiso 0.733(4) 1 calc R . P C 1
H74C H -0.276433 0.697896 -0.235006 0.240 Uiso 0.733(4) 1 calc R . P C 1
C75 C -0.3716(9) 0.7355(5) -0.1110(9) 0.167(4) Uani 0.733(4) 1 d . U P C 1
H75A H -0.401359 0.757777 -0.155228 0.251 Uiso 0.733(4) 1 calc GR . P C 1
H75B H -0.349516 0.749996 -0.055360 0.251 Uiso 0.733(4) 1 calc GR . P C 1
H75C H -0.420510 0.712501 -0.113512 0.251 Uiso 0.733(4) 1 calc GR . P C 1
C73 C -0.1332(5) 0.6684(3) -0.0790(5) 0.0819(18) Uani 0.733(4) 1 d . U P C 1
H73A H -0.101157 0.646021 -0.035442 0.123 Uiso 0.733(4) 1 calc GR . P C 1
H73B H -0.085039 0.691335 -0.078697 0.123 Uiso 0.733(4) 1 calc GR . P C 1
H73C H -0.158619 0.653968 -0.134631 0.123 Uiso 0.733(4) 1 calc GR . P C 1
O1S O 0.8618(5) 0.58053(19) 0.5673(4) 0.0672(15) Uani 0.5 1 d . U P D 1
N1S N 0.7964(6) 0.5135(2) 0.5744(6) 0.0688(18) Uani 0.5 1 d . U P D 1
C3S C 0.7216(7) 0.5178(3) 0.4914(8) 0.067(2) Uani 0.5 1 d . U P D 1
H3SA H 0.659983 0.528141 0.496495 0.100 Uiso 0.5 1 calc GR . P D 1
H3SB H 0.710533 0.488715 0.462971 0.100 Uiso 0.5 1 calc GR . P D 1
H3SC H 0.743165 0.539342 0.458261 0.100 Uiso 0.5 1 calc GR . P D 1
C2S C 0.9225(8) 0.5415(4) 0.7037(8) 0.087(3) Uani 0.5 1 d . U P D 1
H2SA H 0.884922 0.553543 0.736637 0.130 Uiso 0.5 1 calc GR . P D 1
H2SB H 0.984607 0.558030 0.717532 0.130 Uiso 0.5 1 calc GR . P D 1
H2SC H 0.936821 0.509919 0.717481 0.130 Uiso 0.5 1 calc GR . P D 1
C4S C 0.7815(9) 0.4732(3) 0.6182(9) 0.081(3) Uani 0.5 1 d . U P D 1
H4SA H 0.831408 0.472182 0.675584 0.122 Uiso 0.5 1 calc GR . P D 1
H4SB H 0.787581 0.446617 0.586801 0.122 Uiso 0.5 1 calc GR . P D 1
H4SC H 0.715494 0.473987 0.621462 0.122 Uiso 0.5 1 calc GR . P D 1
C1S C 0.8597(8) 0.5466(3) 0.6057(7) 0.071(2) Uani 0.5 1 d . U P D 1
O80 O -0.2007(11) 0.6750(5) -0.0019(10) 0.0493(9) Uani 0.267(4) 1 d . . P C 2
C80 C -0.2630(14) 0.7063(6) -0.0312(11) 0.0657(13) Uani 0.267(4) 1 d D . P C 2
C81 C -0.3379(14) 0.7199(7) 0.0111(13) 0.0819(18) Uani 0.267(4) 1 d D . P C 2
H81A H -0.324837 0.703273 0.063908 0.123 Uiso 0.267(4) 1 d R . P C 2
H81B H -0.406307 0.714693 -0.026792 0.123 Uiso 0.267(4) 1 d R . P C 2
H81C H -0.327807 0.751803 0.023648 0.123 Uiso 0.267(4) 1 d R . P C 2
C83 C -0.173(2) 0.7183(10) -0.1354(18) 0.160(4) Uani 0.267(4) 1 d D . P C 2
H83A H -0.119859 0.698665 -0.100580 0.240 Uiso 0.267(4) 1 d R . P C 2
H83B H -0.145929 0.747775 -0.139320 0.240 Uiso 0.267(4) 1 d R . P C 2
H83C H -0.203219 0.705514 -0.192320 0.240 Uiso 0.267(4) 1 d R . P C 2
N82 N -0.2466(16) 0.7295(6) -0.0956(12) 0.096(2) Uani 0.267(4) 1 d D . P C 2
C84 C -0.264(2) 0.7783(7) -0.085(2) 0.167(4) Uani 0.267(4) 1 d D . P C 2
H84A H -0.252346 0.795545 -0.129395 0.251 Uiso 0.267(4) 1 calc R . P C 2
H84B H -0.331654 0.782787 -0.087769 0.251 Uiso 0.267(4) 1 calc R . P C 2
H84C H -0.217766 0.788409 -0.029216 0.251 Uiso 0.267(4) 1 calc R . P C 2
C61 C 0.0808(14) 0.4770(6) 0.6042(11) 0.062(4) Uiso 0.25 1 d . . P E 2
H61A H 0.111759 0.496613 0.653041 0.092 Uiso 0.25 1 calc GR . P E 2
H61B H 0.035731 0.494517 0.557195 0.092 Uiso 0.25 1 calc GR . P E 2
H61C H 0.132017 0.463564 0.586945 0.092 Uiso 0.25 1 calc GR . P E 2
O4S O 0.8722(10) 0.5648(5) 0.5080(9) 0.056(3) Uiso 0.2 1 d . . P F 2
C5S C 0.8291(17) 0.5352(8) 0.5342(12) 0.069(5) Uiso 0.2 1 d D . P F 2
N2S N 0.8482(19) 0.5237(9) 0.6170(13) 0.081(7) Uiso 0.2 1 d D . P F 2
C7S C 0.942(2) 0.5471(14) 0.669(2) 0.115(14) Uiso 0.2 1 d D . P F 2
H7SA H 0.958208 0.539748 0.728847 0.173 Uiso 0.2 1 calc R . P F 2
H7SB H 0.995409 0.537306 0.650869 0.173 Uiso 0.2 1 calc R . P F 2
H7SC H 0.932739 0.579369 0.660976 0.173 Uiso 0.2 1 calc R . P F 2
C6S C 0.745(2) 0.5111(14) 0.466(2) 0.105(13) Uiso 0.2 1 d D . P F 2
H6SA H 0.715699 0.488811 0.491952 0.158 Uiso 0.2 1 calc R . P F 2
H6SB H 0.693937 0.532838 0.434659 0.158 Uiso 0.2 1 calc R . P F 2
H6SC H 0.770195 0.496340 0.426153 0.158 Uiso 0.2 1 calc R . P F 2
C8S C 0.818(3) 0.4850(11) 0.657(2) 0.098(12) Uiso 0.2 1 d D . P F 2
H8SA H 0.845894 0.488054 0.718633 0.148 Uiso 0.2 1 calc R . P F 2
H8SB H 0.745568 0.484062 0.638039 0.148 Uiso 0.2 1 calc R . P F 2
H8SC H 0.841779 0.457329 0.640178 0.148 Uiso 0.2 1 calc R . P F 2
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'
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'
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
O9 Cu1 Cu2 85.15(7) . 3_566 ?
O9 Cu1 O4 90.17(10) . 3_566 ?
O9 Cu1 O70 99.25(14) . . ?
O9 Cu1 O80 89.6(4) . . ?
O7 Cu1 Cu2 82.85(6) 3_566 3_566 ?
O7 Cu1 O9 167.92(9) 3_566 . ?
O7 Cu1 O4 89.79(10) 3_566 3_566 ?
O7 Cu1 O70 92.73(14) 3_566 . ?
O7 Cu1 O80 102.4(4) 3_566 . ?
O2 Cu1 Cu2 85.52(7) . 3_566 ?
O2 Cu1 O9 88.46(10) . . ?
O2 Cu1 O7 89.21(10) . 3_566 ?
O2 Cu1 O4 168.67(9) . 3_566 ?
O2 Cu1 O70 93.76(14) . . ?
O2 Cu1 O80 103.7(4) . . ?
O4 Cu1 Cu2 83.16(7) 3_566 3_566 ?
O4 Cu1 O70 97.56(14) 3_566 . ?
O4 Cu1 O80 87.6(4) 3_566 . ?
O70 Cu1 Cu2 175.53(12) . 3_566 ?
O10 Cu2 Cu1 83.10(7) 3_566 3_566 ?
O10 Cu2 O60 94.71(12) 3_566 . ?
O8 Cu2 Cu1 85.62(6) . 3_566 ?
O8 Cu2 O10 168.72(9) . 3_566 ?
O8 Cu2 O60 96.55(11) . . ?
O5 Cu2 Cu1 85.24(7) . 3_566 ?
O5 Cu2 O10 90.28(10) . 3_566 ?
O5 Cu2 O8 89.10(10) . . ?
O5 Cu2 O60 96.98(11) . . ?
O3 Cu2 Cu1 82.86(7) 3_566 3_566 ?
O3 Cu2 O10 88.70(10) 3_566 3_566 ?
O3 Cu2 O8 89.59(10) 3_566 . ?
O3 Cu2 O5 168.10(10) 3_566 . ?
O3 Cu2 O60 94.92(11) 3_566 . ?
O60 Cu2 Cu1 176.90(9) . 3_566 ?
C49 O9 Cu1 121.3(2) . . ?
C40 O7 Cu1 123.8(2) . 3_566 ?
C15 O2 Cu1 120.6(2) . . ?
C24 O4 Cu1 123.0(2) . 3_566 ?
C49 O10 Cu2 123.5(2) . 3_566 ?
C40 O8 Cu2 121.13(19) . . ?
C24 O5 Cu2 121.54(19) . . ?
C15 O3 Cu2 124.6(2) . 3_566 ?
C1 O1 C25 117.4(3) . . ?
C61 O60 Cu2 122.2(8) . . ?
C14 C13 C15 119.3(3) . . ?
C14 C13 C12 120.4(3) . . ?
C12 C13 C15 120.4(3) . . ?
C23 C22 C24 119.0(3) . . ?
C21 C22 C24 120.5(3) . . ?
C21 C22 C23 120.5(3) . . ?
O9 C49 O10 126.4(3) . . ?
O9 C49 C47 117.4(3) . . ?
O10 C49 C47 116.2(3) . . ?
C26 O6 C50 115.6(3) . . ?
C1 C6 C5 120.4(3) . . ?
O4 C24 C22 116.9(3) . . ?
O5 C24 O4 126.6(3) . . ?
O5 C24 C22 116.5(3) . . ?
C6 C5 C16 120.1(3) . . ?
C4 C5 C6 119.3(3) . . ?
C4 C5 C16 120.5(3) . . ?
O7 C40 C38 116.7(3) . . ?
O8 C40 O7 126.3(3) . . ?
O8 C40 C38 117.0(3) . . ?
C13 C14 C9 120.4(3) . . ?
C37 C38 C40 120.2(3) . . ?
C37 C38 C39 119.7(3) . . ?
C39 C38 C40 120.1(3) . . ?
C22 C23 C18 120.0(3) . . ?
O1 C1 C6 115.1(3) . . ?
O1 C1 C2 124.3(3) . . ?
C2 C1 C6 120.7(3) . . ?
C7 C8 C9 177.0(4) . . ?
O2 C15 C13 117.5(3) . . ?
O3 C15 O2 126.1(3) . . ?
O3 C15 C13 116.4(3) . . ?
C23 C18 C17 119.8(3) . . ?
C23 C18 C19 118.8(3) . . ?
C19 C18 C17 121.4(3) . . ?
C17 C16 C5 178.6(4) . . ?
C20 C21 C22 119.3(3) . . ?
C14 C9 C8 120.0(3) . . ?
C14 C9 C10 118.6(3) . . ?
C10 C9 C8 121.5(3) . . ?
C48 C47 C49 119.0(3) . . ?
C48 C47 C46 120.1(3) . . ?
C46 C47 C49 121.0(3) . . ?
C47 C48 C43 120.5(3) . . ?
C19 C20 C21 120.8(3) . . ?
C8 C7 C3 178.0(4) . . ?
C11 C12 C13 119.4(3) . . ?
C16 C17 C18 179.3(3) . . ?
C1 C2 C3 119.0(3) . . ?
C11 C10 C9 120.6(3) . . ?
C38 C37 C36 120.0(3) . . ?
C39 C34 C33 120.9(3) . . ?
C35 C34 C39 119.5(3) . . ?
C35 C34 C33 119.6(3) . . ?
C2 C3 C7 118.8(3) . . ?
C4 C3 C7 120.9(3) . . ?
C4 C3 C2 120.3(3) . . ?
C38 C39 C34 120.5(3) . . ?
C5 C4 C3 120.3(3) . . ?
C48 C43 C44 118.7(3) . . ?
C48 C43 C42 119.2(3) . . ?
C44 C43 C42 122.0(3) . . ?
C20 C19 C18 120.6(3) . . ?
C27 C28 C41 119.1(3) . . ?
C29 C28 C27 120.3(3) . . ?
C29 C28 C41 120.7(3) . . ?
C26 C27 C28 119.1(3) . . ?
C32 C33 C34 176.0(5) . . ?
C34 C35 C36 120.0(3) . . ?
C31 C30 C32 119.7(4) . . ?
C29 C30 C32 120.1(3) . . ?
C29 C30 C31 120.2(3) . . ?
C46 C45 C44 120.1(3) . . ?
C45 C44 C43 120.6(3) . . ?
C33 C32 C30 176.8(5) . . ?
C10 C11 C12 120.6(3) . . ?
C45 C46 C47 120.0(3) . . ?
C37 C36 C35 120.3(3) . . ?
C42 C41 C28 176.9(5) . . ?
O6 C26 C27 123.7(3) . . ?
O6 C26 C31 115.3(3) . . ?
C27 C26 C31 120.9(3) . . ?
C30 C31 C26 119.5(3) . . ?
C41 C42 C43 175.1(4) . . ?
C30 C29 C28 119.9(3) . . ?
C71 O70 Cu1 137.2(4) . . ?
O70 C71 N72 119.3(6) . . ?
O70 C71 C73 121.7(6) . . ?
N72 C71 C73 118.8(6) . . ?
C71 N72 C74 123.9(8) . . ?
C71 N72 C75 121.4(8) . . ?
C74 N72 C75 114.5(8) . . ?
C3S N1S C4S 111.6(9) . . ?
C1S N1S C3S 119.7(7) . . ?
C1S N1S C4S 128.2(10) . . ?
O1S C1S N1S 124.1(10) . . ?
O1S C1S C2S 121.6(10) . . ?
N1S C1S C2S 113.6(10) . . ?
C80 O80 Cu1 127.6(11) . . ?
O80 C80 C81 122.0(13) . . ?
O80 C80 N82 112.1(17) . . ?
N82 C80 C81 125.4(17) . . ?
C80 N82 C83 126.7(18) . . ?
C80 N82 C84 107.9(17) . . ?
C83 N82 C84 116.9(14) . . ?
O4S C5S N2S 127(2) . . ?
O4S C5S C6S 115(2) . . ?
N2S C5S C6S 118(2) . . ?
C5S N2S C7S 107(2) . . ?
C5S N2S C8S 133(3) . . ?
C8S N2S C7S 117(3) . . ?
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 Cu2 2.6345(5) 3_566 ?
Cu1 O9 1.962(2) . ?
Cu1 O7 1.960(2) 3_566 ?
Cu1 O2 1.959(2) . ?
Cu1 O4 1.966(2) 3_566 ?
Cu1 O70 2.121(4) . ?
Cu1 O80 2.048(15) . ?
Cu2 O10 1.959(2) 3_566 ?
Cu2 O8 1.952(2) . ?
Cu2 O5 1.949(2) . ?
Cu2 O3 1.947(2) 3_566 ?
Cu2 O60 2.142(3) . ?
O9 C49 1.250(4) . ?
O7 C40 1.260(4) . ?
O2 C15 1.262(4) . ?
O4 C24 1.258(4) . ?
O10 C49 1.259(4) . ?
O8 C40 1.257(4) . ?
O5 C24 1.255(4) . ?
O3 C15 1.255(4) . ?
O1 C1 1.357(3) . ?
O1 C25 1.435(4) . ?
O60 C61 1.325(17) . ?
C13 C14 1.383(4) . ?
C13 C15 1.498(4) . ?
C13 C12 1.393(4) . ?
C22 C24 1.508(4) . ?
C22 C23 1.388(4) . ?
C22 C21 1.384(4) . ?
C49 C47 1.508(4) . ?
O6 C26 1.364(4) . ?
O6 C50 1.444(5) . ?
C6 C5 1.395(4) . ?
C6 C1 1.390(4) . ?
C5 C16 1.444(5) . ?
C5 C4 1.390(5) . ?
C40 C38 1.498(4) . ?
C14 C9 1.394(4) . ?
C38 C37 1.378(4) . ?
C38 C39 1.383(4) . ?
C23 C18 1.393(4) . ?
C1 C2 1.385(5) . ?
C8 C9 1.437(5) . ?
C8 C7 1.189(5) . ?
C18 C17 1.440(5) . ?
C18 C19 1.393(5) . ?
C16 C17 1.188(5) . ?
C21 C20 1.379(4) . ?
C9 C10 1.406(5) . ?
C47 C48 1.378(5) . ?
C47 C46 1.394(5) . ?
C48 C43 1.393(5) . ?
C20 C19 1.371(5) . ?
C7 C3 1.441(5) . ?
C12 C11 1.383(4) . ?
C2 C3 1.404(4) . ?
C10 C11 1.374(5) . ?
C37 C36 1.384(5) . ?
C34 C39 1.393(4) . ?
C34 C33 1.438(5) . ?
C34 C35 1.376(5) . ?
C3 C4 1.393(5) . ?
C43 C44 1.395(5) . ?
C43 C42 1.423(5) . ?
C28 C27 1.403(5) . ?
C28 C41 1.440(5) . ?
C28 C29 1.389(5) . ?
C27 C26 1.374(5) . ?
C33 C32 1.179(5) . ?
C35 C36 1.386(5) . ?
C30 C32 1.449(5) . ?
C30 C31 1.391(5) . ?
C30 C29 1.382(5) . ?
C45 C44 1.386(5) . ?
C45 C46 1.373(5) . ?
C41 C42 1.188(5) . ?
C26 C31 1.392(5) . ?
O70 C71 1.140(7) . ?
C71 N72 1.371(9) . ?
C71 C73 1.482(9) . ?
N72 C74 1.424(11) . ?
N72 C75 1.432(11) . ?
O1S C1S 1.190(11) . ?
N1S C3S 1.408(13) . ?
N1S C4S 1.445(10) . ?
N1S C1S 1.297(13) . ?
C2S C1S 1.553(15) . ?
O80 C80 1.247(19) . ?
C80 C81 1.53(2) . ?
C80 N82 1.358(10) . ?
C83 N82 1.464(10) . ?
N82 C84 1.476(10) . ?
O4S C5S 1.23(2) . ?
C5S N2S 1.343(10) . ?
C5S C6S 1.500(10) . ?
N2S C7S 1.466(10) . ?
N2S C8S 1.459(10) . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 743 189 ' '
2 -0.500 0.500 0.000 742 189 ' '
