#------------------------------------------------------------------------------
#$Date: 2017-11-08 09:47:21 +0200 (Wed, 08 Nov 2017) $
#$Revision: 202947 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/95/7229533.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_7229533
loop_
_publ_author_name
'Xu, Fen'
'Kang, Wei-Fen'
'Wang, Xiao-Ning'
'Kou, Hao-Dong'
'Jin, Zhen'
'Liu, Chun-Sen'
_publ_section_title
;
 Synergic effect of copper-based metal--organic frameworks for highly
 efficient C--H activation of amidines
;
_journal_issue                   81
_journal_name_full               'RSC Advances'
_journal_page_first              51658
_journal_paper_doi               10.1039/C7RA10682C
_journal_volume                  7
_journal_year                    2017
_chemical_formula_moiety         'C56 H34 Cu2 N6 O14'
_chemical_formula_sum            'C56 H34 Cu2 N6 O14'
_chemical_formula_weight         1141.97
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2017-05-03
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_audit_update_record
;
2017-05-03 deposited with the CCDC.
2017-10-23 downloaded from the CCDC.
;
_cell_angle_alpha                111.443(4)
_cell_angle_beta                 91.846(3)
_cell_angle_gamma                95.794(3)
_cell_formula_units_Z            2
_cell_length_a                   12.1088(4)
_cell_length_b                   16.9597(8)
_cell_length_c                   19.1362(4)
_cell_measurement_reflns_used    9059
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.9810
_cell_measurement_theta_min      4.5590
_cell_volume                     3629.0(2)
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3031
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -67.00   32.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.2955   57.0000   60.0000 99

#__ type_ start__ end____ width___ exp.time_
  2 omega   89.00  115.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       40.2955   38.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
  3 omega   82.00  169.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      107.1410   30.0000    0.0000 87

#__ type_ start__ end____ width___ exp.time_
  4 omega  125.00  172.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      107.1410  125.0000 -120.0000 47

#__ type_ start__ end____ width___ exp.time_
  5 omega  110.00  170.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      107.1410   77.0000 -150.0000 60

#__ type_ start__ end____ width___ exp.time_
  6 omega   88.00  176.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      107.1410   45.0000  -90.0000 88

#__ type_ start__ end____ width___ exp.time_
  7 omega   66.00   98.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      107.1410  -45.0000    0.0000 32

#__ type_ start__ end____ width___ exp.time_
  8 omega   49.00  106.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      107.1410  -95.0000   30.0000 57

#__ type_ start__ end____ width___ exp.time_
  9 omega   45.00  116.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      107.1410 -125.0000    0.0000 71

#__ type_ start__ end____ width___ exp.time_
 10 omega   37.00   89.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      107.1410  -30.0000   90.0000 52

#__ type_ start__ end____ width___ exp.time_
 11 omega   40.00  140.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      107.1410  -77.0000  150.0000 100

#__ type_ start__ end____ width___ exp.time_
 12 omega   32.00   84.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      107.1410  -30.0000  -30.0000 52

#__ type_ start__ end____ width___ exp.time_
 13 omega   34.00   98.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      107.1410  -45.0000  -90.0000 64

#__ type_ start__ end____ width___ exp.time_
 14 omega   68.00   97.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      107.1410  -45.0000 -150.0000 29

#__ type_ start__ end____ width___ exp.time_
 15 omega   89.00  121.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      107.1410 -125.0000 -180.0000 32

#__ type_ start__ end____ width___ exp.time_
 16 omega   20.00   81.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       40.2955  -99.0000 -150.0000 61

#__ type_ start__ end____ width___ exp.time_
 17 omega  -50.00   34.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.2955   38.0000 -150.0000 84

#__ type_ start__ end____ width___ exp.time_
 18 omega   15.00   58.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       40.2955  -99.0000  120.0000 43

#__ type_ start__ end____ width___ exp.time_
 19 omega   33.00   87.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      107.1410  -30.0000  150.0000 54

#__ type_ start__ end____ width___ exp.time_
 20 omega -108.00  -16.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.2955  -57.0000  -90.0000 92
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0098172000
_diffrn_orient_matrix_UB_12      0.0973200000
_diffrn_orient_matrix_UB_13      0.0426071000
_diffrn_orient_matrix_UB_21      -0.0329491000
_diffrn_orient_matrix_UB_22      -0.0139299000
_diffrn_orient_matrix_UB_23      0.0720991000
_diffrn_orient_matrix_UB_31      0.1235432000
_diffrn_orient_matrix_UB_32      0.0009184000
_diffrn_orient_matrix_UB_33      0.0225636000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24542
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.078
_diffrn_reflns_theta_max         67.078
_diffrn_reflns_theta_min         3.679
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.173
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88040
_exptl_absorpt_correction_type   multi-scan
_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)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.045
_exptl_crystal_F_000             1164
_platon_squeeze_details
;
;
_refine_diff_density_max         1.116
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         12970
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0891
_refine_ls_R_factor_gt           0.0786
_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)+(0.1790P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2250
_refine_ls_wR_factor_ref         0.2442
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9585
_reflns_number_total             12970
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ra10682c2.cif
_cod_data_source_block           20160120wxn-1
_cod_database_code               7229533
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'C H O N Cu'
_chemical_oxdiff_usercomment     1591
_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 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C35(H35), C39(H39), C37(H37), C47(H47), C41(H41), C42(H42), C33(H33),
 C32(H32), C29(H29), C44(H44), C45(H45), C53(H53), C46(H46), C30(H30), C52(H52),
  C49(H49), C50(H50), C7(H7), C11(H11), C6(H6), C13(H13), C9(H9), C22(H22),
 C24(H24), C21(H21), C3(H3), C25(H25), C19(H19), C4(H4), C18(H18), C16(H16),
 C15(H15), C56(H56), C55(H55)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
Cu1 Cu -0.03075(3) 1.06893(3) 0.05368(3) 0.06094(17) Uani 1 1 d .
Cu2 Cu 1.04780(5) 0.58113(3) 0.53626(3) 0.07183(19) Uani 1 1 d .
O10 O 0.7413(2) 0.50801(18) 0.89029(14) 0.0755(6) Uani 1 1 d .
O11 O 0.3533(2) 0.41107(17) 0.81192(18) 0.0789(7) Uani 1 1 d .
O13 O 0.1086(2) 0.12887(18) 1.03512(17) 0.0801(7) Uani 1 1 d .
O8 O 0.9855(2) 0.56713(18) 0.62451(13) 0.0770(6) Uani 1 1 d .
O14 O 0.1589(2) 0.01296(17) 0.94594(18) 0.0827(7) Uani 1 1 d .
O1 O 0.0554(3) 1.0309(2) 0.12048(16) 0.0870(8) Uani 1 1 d .
O12 O 0.5601(2) 0.28651(19) 0.95241(17) 0.0808(7) Uani 1 1 d .
O2 O 0.1070(2) 0.91470(19) 0.03211(16) 0.0823(7) Uani 1 1 d .
O9 O 0.9072(3) 0.43125(18) 0.56443(14) 0.0829(7) Uani 1 1 d .
N6 N 0.1675(2) 0.70149(19) 0.82458(16) 0.0667(6) Uani 1 1 d .
N5 N 0.0897(2) 0.81833(19) 0.86678(17) 0.0691(7) Uani 1 1 d .
C34 C 0.6438(3) 0.4554(2) 0.88659(18) 0.0638(7) Uani 1 1 d .
N4 N 0.1024(3) 0.7999(2) 0.79113(19) 0.0843(9) Uani 1 1 d .
C38 C 0.4517(3) 0.4119(2) 0.8510(2) 0.0660(7) Uani 1 1 d .
C35 C 0.6485(3) 0.3960(2) 0.92026(19) 0.0670(7) Uani 1 1 d .
H35 H 0.714949 0.390056 0.942528 0.080 Uiso 1 1 calc R
C39 C 0.5473(3) 0.4652(2) 0.8520(2) 0.0687(8) Uani 1 1 d .
H39 H 0.546189 0.506006 0.830147 0.082 Uiso 1 1 calc R
C37 C 0.4519(3) 0.3517(2) 0.8835(2) 0.0667(7) Uani 1 1 d .
H37 H 0.387451 0.315849 0.881358 0.080 Uiso 1 1 calc R
C47 C 0.1269(3) 0.7580(2) 0.88457(19) 0.0654(7) Uani 1 1 d .
H47 H 0.125439 0.754615 0.931960 0.078 Uiso 1 1 calc R
C28 C 0.8792(3) 0.4999(2) 0.69309(18) 0.0641(7) Uani 1 1 d .
C36 C 0.5500(3) 0.3456(2) 0.9195(2) 0.0657(7) Uani 1 1 d .
C27 C 0.9278(3) 0.4995(2) 0.62182(18) 0.0657(7) Uani 1 1 d .
C31 C 0.7851(3) 0.5024(2) 0.82311(18) 0.0626(7) Uani 1 1 d .
C40 C 0.3144(3) 0.4867(2) 0.8175(2) 0.0693(8) Uani 1 1 d .
C43 C 0.2182(3) 0.6281(2) 0.82168(19) 0.0656(7) Uani 1 1 d .
C41 C 0.3304(3) 0.5581(3) 0.8809(2) 0.0755(9) Uani 1 1 d .
H41 H 0.373493 0.558960 0.922373 0.091 Uiso 1 1 calc R
C42 C 0.2817(3) 0.6304(2) 0.8834(2) 0.0726(8) Uani 1 1 d .
H42 H 0.292280 0.679686 0.926591 0.087 Uiso 1 1 calc R
C54 C 0.1727(3) 0.0913(2) 0.9879(2) 0.0690(8) Uani 1 1 d .
C48 C 0.4628(3) 0.2401(2) 0.9608(2) 0.0710(8) Uani 1 1 d .
O6 O 0.8130(4) 0.4641(4) 0.4425(3) 0.1328(14) Uani 1 1 d .
C1 C 0.1053(3) 0.9643(3) 0.0979(2) 0.0750(9) Uani 1 1 d .
C51 C 0.2753(3) 0.1432(2) 0.9788(2) 0.0674(7) Uani 1 1 d .
C33 C 0.8070(3) 0.4315(3) 0.6924(2) 0.0738(8) Uani 1 1 d .
H33 H 0.789578 0.384601 0.647706 0.089 Uiso 1 1 calc R
O4 O 0.6806(4) 0.8237(3) 0.2508(3) 0.1286(13) Uani 1 1 d .
O5 O 0.4573(3) 0.6761(3) 0.3766(3) 0.1334(16) Uani 1 1 d .
C32 C 0.7602(3) 0.4317(2) 0.7571(2) 0.0738(9) Uani 1 1 d .
H32 H 0.712339 0.384966 0.756454 0.089 Uiso 1 1 calc R
C29 C 0.9042(3) 0.5695(3) 0.7592(2) 0.0783(10) Uani 1 1 d .
H29 H 0.952870 0.615800 0.759649 0.094 Uiso 1 1 calc R
C44 C 0.2029(4) 0.5556(3) 0.7580(2) 0.0808(10) Uani 1 1 d .
H44 H 0.159716 0.554424 0.716449 0.097 Uiso 1 1 calc R
C45 C 0.2512(4) 0.4842(3) 0.7551(2) 0.0819(10) Uani 1 1 d .
H45 H 0.241377 0.435081 0.711753 0.098 Uiso 1 1 calc R
C53 C 0.4446(3) 0.1551(3) 0.9176(3) 0.0822(10) Uani 1 1 d .
H53 H 0.494461 0.129721 0.882625 0.099 Uiso 1 1 calc R
C2 C 0.1663(4) 0.9468(3) 0.1585(2) 0.0843(10) Uani 1 1 d .
C46 C 0.1492(4) 0.7300(3) 0.7677(2) 0.0818(10) Uani 1 1 d .
H46 H 0.167793 0.703037 0.718561 0.098 Uiso 1 1 calc R
C30 C 0.8573(3) 0.5716(3) 0.8255(2) 0.0779(10) Uani 1 1 d .
H30 H 0.874515 0.618564 0.870186 0.094 Uiso 1 1 calc R
C52 C 0.3499(4) 0.1072(3) 0.9270(3) 0.0842(10) Uani 1 1 d .
H52 H 0.336610 0.049289 0.897474 0.101 Uiso 1 1 calc R
C26 C 0.8321(6) 0.5329(5) 0.4674(3) 0.123(2) Uani 1 1 d .
C49 C 0.3931(4) 0.2781(3) 1.0146(3) 0.0903(11) Uani 1 1 d .
H49 H 0.408990 0.335319 1.045517 0.108 Uiso 1 1 calc R
C50 C 0.2976(4) 0.2291(3) 1.0221(3) 0.0826(10) Uani 1 1 d .
H50 H 0.248046 0.255002 1.057112 0.099 Uiso 1 1 calc R
O7 O 0.9068(8) 0.5943(4) 0.5046(4) 0.201(4) Uani 1 1 d .
O3 O 0.3256(6) 0.9030(4) 0.3306(2) 0.199(3) Uani 1 1 d .
C7 C 0.2181(4) 0.8746(3) 0.1421(3) 0.0901(11) Uani 1 1 d .
H7 H 0.215369 0.836602 0.092413 0.108 Uiso 1 1 calc R
C12 C 0.4773(5) 0.7385(4) 0.3477(3) 0.1048(15) Uani 1 1 d .
C11 C 0.5744(6) 0.7503(3) 0.3140(4) 0.1131(19) Uani 1 1 d .
H11 H 0.631058 0.716285 0.310951 0.136 Uiso 1 1 calc R
C6 C 0.2740(5) 0.8568(4) 0.1971(3) 0.1112(17) Uani 1 1 d .
H6 H 0.308346 0.807390 0.185465 0.133 Uiso 1 1 calc R
C10 C 0.5835(7) 0.8125(4) 0.2858(3) 0.1161(19) Uani 1 1 d .
C8 C 0.4085(7) 0.8497(5) 0.3204(3) 0.132(3) Uani 1 1 d .
C13 C 0.3945(6) 0.7863(4) 0.3501(3) 0.121(2) Uani 1 1 d .
H13 H 0.328837 0.777109 0.371405 0.145 Uiso 1 1 calc R
C20 C 0.5408(4) 0.6386(4) 0.3967(4) 0.1059(15) Uani 1 1 d .
C9 C 0.5027(9) 0.8655(4) 0.2884(3) 0.142(3) Uani 1 1 d .
H9 H 0.512140 0.908959 0.269590 0.170 Uiso 1 1 calc R
C23 C 0.7149(6) 0.5755(8) 0.4444(5) 0.141(3) Uani 1 1 d .
C5 C 0.2779(7) 0.9144(5) 0.2702(3) 0.133(3) Uani 1 1 d .
C22 C 0.7134(6) 0.6587(6) 0.4660(5) 0.141(3) Uani 1 1 d .
H22 H 0.772554 0.695248 0.497131 0.169 Uiso 1 1 calc R
C24 C 0.6211(8) 0.5177(5) 0.3984(5) 0.150(3) Uani 1 1 d .
H24 H 0.618822 0.458984 0.385191 0.180 Uiso 1 1 calc R
C21 C 0.6314(5) 0.6911(5) 0.4449(4) 0.128(2) Uani 1 1 d .
H21 H 0.632638 0.750097 0.462041 0.154 Uiso 1 1 calc R
C3 C 0.1718(7) 1.0041(5) 0.2307(3) 0.141(3) Uani 1 1 d .
H3 H 0.138015 1.053696 0.241673 0.169 Uiso 1 1 calc R
C25 C 0.5332(6) 0.5528(5) 0.3743(5) 0.130(2) Uani 1 1 d .
H25 H 0.472125 0.517970 0.343973 0.155 Uiso 1 1 calc R
C14 C 0.7403(9) 0.9070(6) 0.2871(4) 0.158(3) Uani 1 1 d .
N3 N 0.9182(12) 1.1483(5) 0.3703(6) 0.194(4) Uani 1 1 d .
C19 C 0.8072(10) 0.9337(6) 0.2413(4) 0.165(4) Uani 1 1 d .
H19 H 0.816746 0.896669 0.192814 0.198 Uiso 1 1 calc R
C4 C 0.2278(10) 0.9886(6) 0.2878(4) 0.192(5) Uani 1 1 d .
H4 H 0.231705 1.027363 0.337194 0.230 Uiso 1 1 calc R
C18 C 0.8609(11) 1.0177(8) 0.2687(5) 0.182(5) Uani 1 1 d .
H18 H 0.898841 1.039086 0.236669 0.218 Uiso 1 1 calc R
C17 C 0.8571(12) 1.0685(6) 0.3438(5) 0.183(4) Uani 1 1 d .
C16 C 0.7925(12) 1.0399(7) 0.3901(6) 0.198(5) Uani 1 1 d .
H16 H 0.786156 1.075179 0.439751 0.237 Uiso 1 1 calc R
C15 C 0.7361(13) 0.9554(8) 0.3603(5) 0.224(6) Uani 1 1 d .
H15 H 0.696324 0.933729 0.391449 0.268 Uiso 1 1 calc R
N1 N 0.9296(14) 1.2907(4) 0.4185(4) 0.232(7) Uani 1 1 d .
C56 C 0.8790(11) 1.2289(7) 0.3986(6) 0.175(4) Uani 1 1 d .
H56 H 0.802366 1.229250 0.400395 0.211 Uiso 1 1 calc R
N2 N 1.0490(13) 1.2521(9) 0.4211(10) 0.269(7) Uani 1 1 d .
C55 C 1.0409(18) 1.1642(12) 0.3825(13) 0.309(12) Uani 1 1 d .
H55 H 1.095125 1.127389 0.368800 0.371 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O13 Cu1 Cu1 84.49(9) 1_564 2_575
O13 Cu1 N5 96.16(11) 1_564 2_576
O14 Cu1 Cu1 82.67(8) 2_566 2_575
O14 Cu1 O13 167.16(12) 2_566 1_564
O14 Cu1 O2 89.53(13) 2_566 2_575
O14 Cu1 N5 96.61(12) 2_566 2_576
O1 Cu1 Cu1 83.41(9) . 2_575
O1 Cu1 O13 89.44(13) . 1_564
O1 Cu1 O14 89.31(14) . 2_566
O1 Cu1 O2 167.11(12) . 2_575
O1 Cu1 N5 101.42(12) . 2_576
O2 Cu1 Cu1 83.71(9) 2_575 2_575
O2 Cu1 O13 88.85(13) 2_575 1_564
O2 Cu1 N5 91.47(12) 2_575 2_576
N5 Cu1 Cu1 175.12(8) 2_576 2_575
O8 Cu2 Cu2 83.98(8) . 2_766
O8 Cu2 O9 166.85(12) . 2_766
O8 Cu2 O6 89.90(15) . 2_766
O8 Cu2 N1 95.1(2) . 2_776
O9 Cu2 Cu2 82.89(8) 2_766 2_766
O9 Cu2 O6 90.56(16) 2_766 2_766
O9 Cu2 N1 97.1(2) 2_766 2_776
O6 Cu2 Cu2 89.09(17) 2_766 2_766
O6 Cu2 N1 109.3(5) 2_766 2_776
O7 Cu2 Cu2 76.6(2) . 2_766
O7 Cu2 O8 88.81(18) . .
O7 Cu2 O9 87.51(18) . 2_766
O7 Cu2 O6 165.7(3) . 2_766
O7 Cu2 N1 85.0(5) . 2_776
N1 Cu2 Cu2 161.6(5) 2_776 2_766
C31 O10 C34 117.4(3) . .
C40 O11 C38 120.3(3) . .
C54 O13 Cu1 122.3(3) . 1_546
C27 O8 Cu2 123.1(2) . .
C54 O14 Cu1 124.6(2) . 2_566
C1 O1 Cu1 123.7(3) . .
C36 O12 C48 117.9(3) . .
C1 O2 Cu1 122.7(2) . 2_575
C27 O9 Cu2 123.9(2) . 2_766
C47 N6 C43 127.3(3) . .
C47 N6 C46 104.6(3) . .
C46 N6 C43 128.1(3) . .
N4 N5 Cu1 127.3(2) . 2_576
C47 N5 Cu1 124.5(2) . 2_576
C47 N5 N4 108.0(3) . .
C35 C34 O10 117.2(3) . .
C39 C34 O10 119.8(3) . .
C39 C34 C35 123.0(3) . .
C46 N4 N5 105.9(3) . .
O11 C38 C39 122.1(3) . .
C37 C38 O11 115.8(3) . .
C37 C38 C39 121.9(3) . .
C34 C35 H35 121.3 . .
C34 C35 C36 117.5(3) . .
C36 C35 H35 121.3 . .
C34 C39 C38 117.4(3) . .
C34 C39 H39 121.3 . .
C38 C39 H39 121.3 . .
C38 C37 H37 120.6 . .
C38 C37 C36 118.8(3) . .
C36 C37 H37 120.6 . .
N6 C47 H47 124.9 . .
N5 C47 N6 110.2(3) . .
N5 C47 H47 124.9 . .
C33 C28 C27 120.1(3) . .
C29 C28 C27 120.4(3) . .
C29 C28 C33 119.5(3) . .
O12 C36 C35 115.0(3) . .
O12 C36 C37 123.5(3) . .
C37 C36 C35 121.4(3) . .
O8 C27 O9 126.0(3) . .
O8 C27 C28 117.2(3) . .
O9 C27 C28 116.9(3) . .
O10 C31 C32 123.0(3) . .
C30 C31 O10 115.7(3) . .
C30 C31 C32 121.2(3) . .
O11 C40 C45 115.5(3) . .
C41 C40 O11 123.2(3) . .
C41 C40 C45 121.2(3) . .
C42 C43 N6 119.6(3) . .
C44 C43 N6 120.1(3) . .
C44 C43 C42 120.3(3) . .
C40 C41 H41 120.3 . .
C40 C41 C42 119.5(3) . .
C42 C41 H41 120.3 . .
C43 C42 C41 119.6(4) . .
C43 C42 H42 120.2 . .
C41 C42 H42 120.2 . .
O13 C54 O14 125.9(3) . .
O13 C54 C51 117.5(3) . .
O14 C54 C51 116.6(3) . .
C53 C48 O12 117.8(3) . .
C53 C48 C49 121.7(3) . .
C49 C48 O12 120.3(4) . .
C26 O6 Cu2 105.0(6) . 2_766
O1 C1 C2 115.0(4) . .
O2 C1 O1 126.4(3) . .
O2 C1 C2 118.6(3) . .
C52 C51 C54 121.4(3) . .
C52 C51 C50 117.8(3) . .
C50 C51 C54 120.8(3) . .
C28 C33 H33 119.7 . .
C28 C33 C32 120.7(3) . .
C32 C33 H33 119.7 . .
C10 O4 C14 112.2(6) . .
C20 O5 C12 122.3(5) . .
C31 C32 H32 120.3 . .
C33 C32 C31 119.3(3) . .
C33 C32 H32 120.3 . .
C28 C29 H29 119.5 . .
C28 C29 C30 121.0(3) . .
C30 C29 H29 119.5 . .
C43 C44 H44 119.8 . .
C43 C44 C45 120.3(3) . .
C45 C44 H44 119.8 . .
C40 C45 H45 120.4 . .
C44 C45 C40 119.2(4) . .
C44 C45 H45 120.4 . .
C48 C53 H53 120.7 . .
C48 C53 C52 118.6(4) . .
C52 C53 H53 120.7 . .
C7 C2 C1 120.7(4) . .
C3 C2 C1 119.4(4) . .
C3 C2 C7 119.9(4) . .
N6 C46 H46 124.4 . .
N4 C46 N6 111.2(3) . .
N4 C46 H46 124.4 . .
C31 C30 C29 118.3(3) . .
C31 C30 H30 120.9 . .
C29 C30 H30 120.9 . .
C51 C52 C53 121.8(4) . .
C51 C52 H52 119.1 . .
C53 C52 H52 119.1 . .
O6 C26 Cu2 50.5(5) . 2_766
O6 C26 O7 144.5(10) . .
O6 C26 C23 106.5(7) . .
O7 C26 Cu2 94.0(6) . 2_766
O7 C26 C23 109.0(8) . .
C23 C26 Cu2 156.7(5) . 2_766
C48 C49 H49 120.7 . .
C48 C49 C50 118.6(4) . .
C50 C49 H49 120.7 . .
C51 C50 C49 121.4(4) . .
C51 C50 H50 119.3 . .
C49 C50 H50 119.3 . .
C26 O7 Cu2 124.8(6) . .
C5 O3 C8 119.6(5) . .
C2 C7 H7 119.2 . .
C2 C7 C6 121.6(5) . .
C6 C7 H7 119.2 . .
O5 C12 C11 123.1(5) . .
C13 C12 O5 116.0(6) . .
C13 C12 C11 120.8(6) . .
C12 C11 H11 121.1 . .
C10 C11 C12 117.8(6) . .
C10 C11 H11 121.1 . .
C7 C6 H6 120.9 . .
C7 C6 C5 118.1(4) . .
C5 C6 H6 120.9 . .
C11 C10 O4 117.9(6) . .
C11 C10 C9 124.3(8) . .
C9 C10 O4 117.8(6) . .
C13 C8 O3 117.0(8) . .
C9 C8 O3 120.0(7) . .
C9 C8 C13 122.8(6) . .
C12 C13 C8 118.9(7) . .
C12 C13 H13 120.5 . .
C8 C13 H13 120.5 . .
O5 C20 C21 118.7(5) . .
C25 C20 O5 120.3(6) . .
C25 C20 C21 120.9(6) . .
C10 C9 H9 122.3 . .
C8 C9 C10 115.4(6) . .
C8 C9 H9 122.3 . .
C22 C23 C26 121.0(7) . .
C22 C23 C24 119.7(6) . .
C24 C23 C26 119.2(8) . .
O3 C5 C6 124.4(5) . .
O3 C5 C4 114.4(6) . .
C6 C5 C4 121.2(5) . .
C23 C22 H22 119.1 . .
C21 C22 C23 121.8(8) . .
C21 C22 H22 119.1 . .
C23 C24 H24 120.8 . .
C25 C24 C23 118.3(7) . .
C25 C24 H24 120.8 . .
C20 C21 H21 119.4 . .
C22 C21 C20 121.3(8) . .
C22 C21 H21 119.4 . .
C2 C3 H3 120.0 . .
C2 C3 C4 120.1(5) . .
C4 C3 H3 120.0 . .
C20 C25 C24 117.7(8) . .
C20 C25 H25 121.1 . .
C24 C25 H25 121.1 . .
C19 C14 O4 114.2(7) . .
C15 C14 O4 124.2(8) . .
C15 C14 C19 121.5(9) . .
C17 N3 C56 128.4(13) . .
C17 N3 C55 124.7(12) . .
C56 N3 C55 106.5(13) . .
C14 C19 H19 120.4 . .
C14 C19 C18 119.2(8) . .
C18 C19 H19 120.4 . .
C5 C4 H4 120.5 . .
C3 C4 C5 119.0(6) . .
C3 C4 H4 120.5 . .
C19 C18 H18 120.2 . .
C17 C18 C19 119.5(10) . .
C17 C18 H18 120.2 . .
N3 C17 C18 118.0(10) . .
N3 C17 C16 121.5(9) . .
C18 C17 C16 120.5(11) . .
C17 C16 H16 120.6 . .
C17 C16 C15 118.7(10) . .
C15 C16 H16 120.6 . .
C14 C15 C16 120.0(9) . .
C14 C15 H15 120.0 . .
C16 C15 H15 120.0 . .
C56 N1 Cu2 153.5(14) . 2_776
C56 N1 N2 95.2(10) . .
N2 N1 Cu2 110.4(10) . 2_776
N3 C56 H56 116.8 . .
N1 C56 N3 126.3(15) . .
N1 C56 H56 116.8 . .
C55 N2 N1 112.8(16) . .
N3 C55 H55 131.4 . .
N2 C55 N3 97.2(17) . .
N2 C55 H55 131.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 Cu1 2.6796(9) 2_575
Cu1 O13 1.991(3) 1_564
Cu1 O14 1.977(3) 2_566
Cu1 O1 1.946(3) .
Cu1 O2 1.978(3) 2_575
Cu1 N5 2.168(3) 2_576
Cu2 Cu2 2.7019(11) 2_766
Cu2 O8 1.954(2) .
Cu2 O9 1.962(2) 2_766
Cu2 O6 2.010(5) 2_766
Cu2 O7 1.856(10) .
Cu2 N1 2.010(6) 2_776
O10 C34 1.390(4) .
O10 C31 1.381(4) .
O11 C38 1.382(4) .
O11 C40 1.379(4) .
O13 C54 1.244(5) .
O8 C27 1.264(4) .
O14 C54 1.267(5) .
O1 C1 1.275(5) .
O12 C36 1.376(4) .
O12 C48 1.397(4) .
O2 C1 1.234(5) .
O9 C27 1.266(5) .
N6 C47 1.344(5) .
N6 C43 1.428(4) .
N6 C46 1.363(5) .
N5 N4 1.382(4) .
N5 C47 1.305(4) .
C34 C35 1.384(5) .
C34 C39 1.380(5) .
N4 C46 1.300(5) .
C38 C39 1.390(5) .
C38 C37 1.376(5) .
C35 H35 0.9300 .
C35 C36 1.392(5) .
C39 H39 0.9300 .
C37 H37 0.9300 .
C37 C36 1.387(5) .
C47 H47 0.9300 .
C28 C27 1.500(4) .
C28 C33 1.377(5) .
C28 C29 1.377(5) .
C31 C32 1.385(5) .
C31 C30 1.377(5) .
C40 C41 1.356(6) .
C40 C45 1.382(6) .
C43 C42 1.375(5) .
C43 C44 1.369(6) .
C41 H41 0.9300 .
C41 C42 1.400(5) .
C42 H42 0.9300 .
C54 C51 1.501(5) .
C48 C53 1.364(6) .
C48 C49 1.367(6) .
O6 C26 1.083(8) .
C1 C2 1.490(5) .
C51 C52 1.378(6) .
C51 C50 1.382(6) .
C33 H33 0.9300 .
C33 C32 1.377(5) .
O4 C10 1.402(9) .
O4 C14 1.429(10) .
O5 C12 1.366(7) .
O5 C20 1.365(6) .
C32 H32 0.9300 .
C29 H29 0.9300 .
C29 C30 1.398(5) .
C44 H44 0.9300 .
C44 C45 1.381(5) .
C45 H45 0.9300 .
C53 H53 0.9300 .
C53 C52 1.394(5) .
C2 C7 1.372(6) .
C2 C3 1.363(8) .
C46 H46 0.9300 .
C30 H30 0.9300 .
C52 H52 0.9300 .
C26 O7 1.279(10) .
C26 C23 1.768(11) .
C49 H49 0.9300 .
C49 C50 1.397(6) .
C50 H50 0.9300 .
O3 C8 1.390(7) .
O3 C5 1.360(6) .
C7 H7 0.9300 .
C7 C6 1.373(7) .
C12 C11 1.390(9) .
C12 C13 1.344(8) .
C11 H11 0.9300 .
C11 C10 1.346(9) .
C6 H6 0.9300 .
C6 C5 1.377(9) .
C10 C9 1.385(9) .
C8 C13 1.388(10) .
C8 C9 1.360(12) .
C13 H13 0.9300 .
C20 C21 1.408(9) .
C20 C25 1.351(9) .
C9 H9 0.9300 .
C23 C22 1.320(13) .
C23 C24 1.451(13) .
C5 C4 1.386(8) .
C22 H22 0.9300 .
C22 C21 1.303(8) .
C24 H24 0.9300 .
C24 C25 1.414(10) .
C21 H21 0.9300 .
C3 H3 0.9300 .
C3 C4 1.386(8) .
C25 H25 0.9300 .
C14 C19 1.376(12) .
C14 C15 1.346(13) .
N3 C17 1.382(13) .
N3 C56 1.412(12) .
N3 C55 1.48(2) .
C19 H19 0.9300 .
C19 C18 1.405(14) .
C4 H4 0.9300 .
C18 H18 0.9300 .
C18 C17 1.383(13) .
C17 C16 1.384(13) .
C16 H16 0.9300 .
C16 C15 1.422(14) .
C15 H15 0.9300 .
N1 C56 1.086(14) .
N1 N2 1.653(19) .
C56 H56 0.9300 .
N2 C55 1.39(2) .
C55 H55 0.9300 .
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 -0.003 -0.012 0.491 1573 52 ' '
