#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/25/7032584.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_7032584
loop_
_publ_author_name
'Hawes, Chris S.'
'Kruger, Paul E.'
_publ_section_title
;
 Discrete and polymeric Cu(ii) complexes featuring substituted indazole
 ligands: their synthesis and structural chemistry.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16450
_journal_page_last               16458
_journal_paper_doi               10.1039/c4dt02428a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C36 H32 Cu3 N10 O16, 2.25(C6 H6), 2(H2 O)'
_chemical_formula_sum            'C49.5 H49.5 Cu3 N10 O18'
_chemical_formula_weight         1263.11
_chemical_name_systematic
;
 ? 
;
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-04-25
_audit_creation_method
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
_cell_angle_alpha                105.934(4)
_cell_angle_beta                 101.559(4)
_cell_angle_gamma                104.354(4)
_cell_formula_units_Z            1
_cell_length_a                   10.2213(6)
_cell_length_b                   11.4215(5)
_cell_length_c                   14.0872(7)
_cell_measurement_reflns_used    9142
_cell_measurement_temperature    120.0(10)
_cell_measurement_theta_max      73.7592
_cell_measurement_theta_min      3.4044
_cell_volume                     1467.04(15)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      120.0(10)
_diffrn_detector_area_resol_mean 10.6501
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_details
;
  1 omega -114.00  -12.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.6512  -57.0000   30.0000 102

  2 omega -104.00  -10.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.6512  -57.0000 -150.0000 94

  3 omega  -42.00   36.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.6512   37.0000 -180.0000 78

  4 omega -103.00  -12.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.6512  -57.0000  120.0000 91

  5 omega   26.00   97.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       39.6512 -128.0000   19.0000 71

  6 omega    4.00   70.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       39.6512  -99.0000   90.0000 66

  7 omega   34.00   92.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       39.6512 -142.0000  -84.0000 58

  8 omega    7.00   32.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       44.0000   88.0000  -21.0000 25

  9 omega   13.00   45.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       48.0000   82.0000 -140.0000 32

 10 omega   12.00   37.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       48.0000   84.0000   33.0000 25

 11 omega   17.00   45.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       52.0000   82.0000  -72.0000 28

 12 omega   17.00   42.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       52.0000   81.0000   76.0000 25

 13 omega  -55.00  -28.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -61.5000  -77.0000  150.0000 27

 14 omega  -54.00  -28.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -61.5000  -74.0000 -176.0000 26

 15 omega  -54.00  -28.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -61.5000  -77.0000  120.0000 26

 16 omega   33.00   61.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       64.0000   75.0000  -25.0000 28

 17 omega   32.00   61.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       64.0000   75.0000   84.0000 29

 18 omega  103.00  141.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       64.0000   75.0000   84.0000 38

 19 omega   31.00   59.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       64.0000   75.0000  131.0000 28

 20 omega  109.00  137.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       64.0000   75.0000  -25.0000 28

 21 omega   96.00  123.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       64.0000   75.0000  131.0000 27

 22 omega   37.00   75.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       68.0000   77.0000  171.0000 38

 23 omega  101.00  146.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       68.0000   77.0000   30.0000 45

 24 omega   35.00   75.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       68.0000   77.0000   30.0000 40

 25 omega   34.00   67.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       68.0000   77.0000  -72.0000 33

 26 omega   82.00  142.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       68.0000   77.0000  171.0000 60

 27 omega   39.00   80.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       72.0000   75.0000  -10.0000 41

 28 omega   88.00  120.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       76.0000   77.0000 -125.0000 32

 29 omega   42.00   80.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       76.0000   77.0000 -125.0000 38

 30 omega   30.00  106.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      107.7853  -94.0000   30.0000 76

 31 omega   75.00  170.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      107.7853   77.0000  -30.0000 95

 32 omega   75.00  177.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      107.7853   77.0000  120.0000 102

 33 omega  128.00  168.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      107.7853  125.0000   30.0000 40

 34 omega   78.00  105.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      107.7853   61.0000   90.0000 27

 35 omega   74.00  147.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      107.7853   77.0000 -120.0000 73

 36 omega   78.00  108.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      107.7853   61.0000  -60.0000 30

 37 omega   32.00  103.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      107.7853  -94.0000  120.0000 71

 38 omega   82.00  109.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      107.7853   61.0000   60.0000 27

 39 omega   80.00  170.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      107.7853   61.0000   30.0000 90

 40 omega   74.00  101.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      107.7853   77.0000   30.0000 27

 41 omega   74.00  100.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      107.7853   77.0000    0.0000 26

 42 omega   59.00   98.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      107.7853  -45.0000  150.0000 39

 43 omega   75.00  143.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      107.7853   77.0000  -60.0000 68

 44 omega   33.00  118.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      107.7853 -125.0000    0.0000 85

 45 omega  113.00  177.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      107.7853   77.0000  -90.0000 64

 46 omega   76.00  177.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      107.7853   77.0000 -180.0000 101

 47 omega   74.00  100.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      107.7853   77.0000  -90.0000 26

 48 omega   74.00  177.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      107.7853   77.0000 -150.0000 103

 49 omega   74.00  101.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      107.7853   77.0000   90.0000 27

 50 omega   81.00  108.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      107.7853   61.0000    0.0000 27

 51 omega   74.00  172.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      107.7853   77.0000   60.0000 98
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0945255000
_diffrn_orient_matrix_UB_12      0.0459974000
_diffrn_orient_matrix_UB_13      0.0643834000
_diffrn_orient_matrix_UB_21      -0.1202720000
_diffrn_orient_matrix_UB_22      -0.0389059000
_diffrn_orient_matrix_UB_23      -0.0996133000
_diffrn_orient_matrix_UB_31      -0.0547346000
_diffrn_orient_matrix_UB_32      -0.1353358000
_diffrn_orient_matrix_UB_33      0.0061135000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22189
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         73.92
_diffrn_reflns_theta_min         3.41
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.915
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79362
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.130
_refine_diff_density_min         -0.820
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         5737
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0549
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0996P)²+1.8571P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1550
_refine_ls_wR_factor_ref         0.1646
_reflns_number_gt                4919
_reflns_number_total             5737
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt02428a2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7032579--7032585.cif.'
_cod_original_cell_volume        1467.04(13)
_cod_original_formula_sum        'C49.50 H49.50 Cu3 N10 O18'
_cod_database_code               7032584
#BEGIN Tags that were not found in dictionaries:
_reflns_odcompleteness_completeness 98.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H37A,H37B} of O37, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, {H36A,H36B} of O36, All O(H) groups
2. Restrained distances
 O27-H27
 0.85 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C40) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C38) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.002
4. Others
 Fixed Sof: N31(0.5) O33(0.5) N34(0.5) O35(0.5) C41(0.75) H41(0.75) C42(0.75)
 H42(0.75) C43(0.75) H43(0.75) C44(0.75) H44(0.75) C45(0.75) H45(0.75)
 C46(0.75) H46(0.75) C38(0.75) H38(0.75) C39(0.75) H39(0.75) C40(0.75)
 H40(0.75) O36(0.5) H36A(0.5) H36B(0.5) O37(0.5) H37A(0.5) H37B(0.5)
5.a Free rotating group:
 O36(H36A,H36B), O37(H37A,H37B)
5.b Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B)
5.c Aromatic/amide H refined with riding coordinates:
 N4(H4), C6(H6), C8(H8), C9(H9), C11(H11), N16(H16), C18(H18), C20(H20),
 C21(H21), C23(H23), C41(H41), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46),
  C38(H38), C39(H39), C40(H40)
5.d Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C)
;
#END Tags that were not found in dictionaries
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cu1 Cu 1.50978(4) 0.88878(4) 0.44882(3) 0.02661(16) Uani 1 d . . 1 . . .
Cu2 Cu 0.5000 0.5000 0.0000 0.02999(19) Uani 1 d . . 2 S T P
N3 N 0.6597(3) 0.6325(3) 0.1189(2) 0.0317(6) Uani 1 d . . 1 . . .
N4 N 0.7918(3) 0.6235(3) 0.1383(2) 0.0328(6) Uani 1 d . . 1 . . .
H4 H 0.8160 0.5590 0.1045 0.039 Uiso 1 calc . . 1 R . .
C5 C 0.8814(3) 0.7296(3) 0.2184(2) 0.0303(6) Uani 1 d . . 1 . . .
C6 C 1.0268(3) 0.7619(3) 0.2658(2) 0.0326(7) Uani 1 d . . 1 . . .
H6 H 1.0794 0.7071 0.2441 0.039 Uiso 1 calc . . 1 R . .
C7 C 1.0880(3) 0.8778(3) 0.3456(2) 0.0317(7) Uani 1 d . . 1 . . .
C8 C 1.0095(3) 0.9599(3) 0.3778(3) 0.0351(7) Uani 1 d . . 1 . . .
H8 H 1.0567 1.0402 0.4318 0.042 Uiso 1 calc . . 1 R . .
C9 C 0.8675(3) 0.9264(3) 0.3330(3) 0.0352(7) Uani 1 d . . 1 . . .
H9 H 0.8150 0.9806 0.3562 0.042 Uiso 1 calc . . 1 R . .
C10 C 0.8025(3) 0.8081(3) 0.2511(2) 0.0311(7) Uani 1 d . . 1 . . .
C11 C 0.6629(3) 0.7403(3) 0.1857(2) 0.0311(7) Uani 1 d . . 1 . . .
H11 H 0.5835 0.7685 0.1897 0.037 Uiso 1 calc . . 1 R . .
C12 C 1.2415(3) 0.9187(3) 0.4021(2) 0.0314(7) Uani 1 d . . 1 . . .
O13 O 1.3083(2) 0.8409(2) 0.37940(18) 0.0354(5) Uani 1 d . . 1 . . .
O14 O 1.2926(2) 1.0299(2) 0.46960(19) 0.0390(5) Uani 1 d . . 1 . . .
N15 N 1.5316(3) 1.3648(3) 0.0600(2) 0.0323(6) Uani 1 d . . 1 . . .
N16 N 1.5027(3) 1.3646(3) 0.1501(2) 0.0341(6) Uani 1 d . . 1 . . .
H16 H 1.4664 1.4181 0.1850 0.041 Uiso 1 calc . . 1 R . .
C17 C 1.5384(3) 1.2692(3) 0.1780(2) 0.0323(7) Uani 1 d . . 1 . . .
C18 C 1.5256(3) 1.2315(3) 0.2634(3) 0.0336(7) Uani 1 d . . 1 . . .
H18 H 1.4903 1.2755 0.3148 0.040 Uiso 1 calc . . 1 R . .
C19 C 1.5671(3) 1.1269(3) 0.2684(2) 0.0314(7) Uani 1 d . . 1 . . .
C20 C 1.6225(4) 1.0631(3) 0.1930(3) 0.0358(7) Uani 1 d . . 1 . . .
H20 H 1.6495 0.9910 0.1990 0.043 Uiso 1 calc . . 1 R . .
C21 C 1.6382(4) 1.1029(4) 0.1116(3) 0.0396(8) Uani 1 d . . 1 . . .
H21 H 1.6781 1.0612 0.0623 0.048 Uiso 1 calc . . 1 R . .
C22 C 1.5936(3) 1.2075(3) 0.1031(2) 0.0337(7) Uani 1 d . . 1 . . .
C23 C 1.5862(4) 1.2733(3) 0.0313(3) 0.0354(7) Uani 1 d . . 1 . . .
H23 H 1.6165 1.2539 -0.0290 0.042 Uiso 1 calc . . 1 R . .
C24 C 1.5491(3) 1.0785(3) 0.3557(2) 0.0308(7) Uani 1 d . . 1 . . .
O25 O 1.5503(2) 0.9652(2) 0.34406(18) 0.0345(5) Uani 1 d . . 1 . . .
O26 O 1.4675(3) 0.8455(2) 0.56752(18) 0.0379(5) Uani 1 d . . 1 . . .
O27 O 1.5421(3) 0.7080(3) 0.3807(2) 0.0485(6) Uani 1 d . . 1 D . .
H27 H 1.471(4) 0.641(3) 0.356(4) 0.073 Uiso 1 d . . 1 DR . .
C28 C 1.6651(8) 0.6738(7) 0.4212(7) 0.110(3) Uani 1 d . . 1 . . .
H28A H 1.6641 0.5957 0.3682 0.132 Uiso 1 calc . . 1 R . .
H28B H 1.7503 0.7439 0.4287 0.132 Uiso 1 calc . . 1 R . .
C29 C 1.6810(11) 0.6511(11) 0.5139(10) 0.165(5) Uani 1 d . . 1 . . .
H29A H 1.6975 0.7311 0.5698 0.248 Uiso 1 calc . . 1 GR . .
H29B H 1.7615 0.6197 0.5268 0.248 Uiso 1 calc . . 1 GR . .
H29C H 1.5952 0.5863 0.5104 0.248 Uiso 1 calc . . 1 GR . .
O30 O 0.3488(3) 0.5379(3) 0.1044(2) 0.0520(7) Uani 1 d . . 1 . . .
N31 N 0.2311(7) 0.5490(6) 0.1030(6) 0.0397(13) Uani 0.50 d A 2 1 . . .
O32 O 0.1745(5) 0.5471(5) 0.1692(4) 0.0889(12) Uani 1 d . . 1 . . .
O33 O 0.1630(6) 0.5577(7) 0.0263(5) 0.0466(13) Uani 0.50 d A 2 1 . . .
N34 N 0.2833(9) 0.5330(8) 0.1581(7) 0.063(2) Uani 0.50 d A 1 1 . . .
O35 O 0.3399(9) 0.4986(8) 0.2341(6) 0.075(2) Uani 0.50 d A 1 1 . . .
C41 C 0.0641(8) 0.2216(8) 0.0428(6) 0.080(2) Uani 0.75 d . . 1 . . .
H41 H 0.0369 0.2612 -0.0056 0.096 Uiso 0.75 calc . . 1 R . .
C42 C 0.1542(8) 0.1516(8) 0.0304(5) 0.079(2) Uani 0.75 d . . 1 . . .
H42 H 0.1911 0.1428 -0.0270 0.094 Uiso 0.75 calc . . 1 R . .
C43 C 0.1912(8) 0.0944(7) 0.1000(6) 0.078(2) Uani 0.75 d . . 1 . . .
H43 H 0.2524 0.0446 0.0898 0.094 Uiso 0.75 calc . . 1 R . .
C44 C 0.1416(9) 0.1076(9) 0.1844(6) 0.084(2) Uani 0.75 d . . 1 . . .
H44 H 0.1695 0.0681 0.2327 0.101 Uiso 0.75 calc . . 1 R . .
C45 C 0.0531(10) 0.1767(10) 0.1990(7) 0.097(3) Uani 0.75 d . . 1 . . .
H45 H 0.0186 0.1860 0.2575 0.116 Uiso 0.75 calc . . 1 R . .
C46 C 0.0135(8) 0.2332(9) 0.1287(7) 0.091(3) Uani 0.75 d . . 1 . . .
H46 H -0.0496 0.2810 0.1387 0.109 Uiso 0.75 calc . . 1 R . .
C38 C 0.0235(9) 0.5100(8) 0.4062(7) 0.089(2) Uani 0.75 d . . 1 . U .
H38 H 0.0401 0.5185 0.3441 0.106 Uiso 0.75 calc . . 1 R . .
C39 C 0.1045(8) 0.6003(8) 0.5022(8) 0.092(3) Uani 0.75 d . . 1 . U .
H39 H 0.1790 0.6708 0.5044 0.111 Uiso 0.75 calc . . 1 R . .
C40 C 0.0829(8) 0.5932(9) 0.5941(7) 0.091(3) Uani 0.75 d . . 1 . U .
H40 H 0.1403 0.6584 0.6573 0.110 Uiso 0.75 calc . . 1 R . .
O36 O 0.3445(6) 0.4653(6) 0.2974(5) 0.0532(14) Uani 0.50 d B 2 1 . . .
H36A H 0.2642 0.4715 0.2735 0.080 Uiso 0.50 d B 2 1 G . .
H36B H 0.3412 0.4313 0.3438 0.080 Uiso 0.50 d B 2 1 G . .
O37 O 0.1157(6) 0.5753(8) -0.0494(5) 0.0634(17) Uani 0.50 d C 1 1 . . .
H37A H 0.1279 0.5697 0.0105 0.076 Uiso 0.50 d C 1 1 G . .
H37B H 0.0387 0.5903 -0.0670 0.076 Uiso 0.50 d C 1 1 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'
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 86.25(8) . 2_876
O13 Cu1 O25 88.51(10) . .
O13 Cu1 O26 90.93(10) . .
O13 Cu1 O27 98.85(11) . .
O14 Cu1 Cu1 82.40(8) 2_876 2_876
O14 Cu1 O13 168.59(10) 2_876 .
O14 Cu1 O25 89.69(10) 2_876 .
O14 Cu1 O26 88.67(11) 2_876 .
O14 Cu1 O27 92.55(11) 2_876 .
O25 Cu1 Cu1 86.75(7) . 2_876
O25 Cu1 O27 97.26(11) . .
O26 Cu1 Cu1 82.12(8) . 2_876
O26 Cu1 O25 168.86(10) . .
O26 Cu1 O27 93.82(11) . .
O27 Cu1 Cu1 173.56(8) . 2_876
N3 Cu2 N3 180.0 . 2_665
N3 Cu2 N15 88.79(10) . 1_445
N3 Cu2 N15 91.21(10) 2_665 1_445
N3 Cu2 N15 91.21(10) . 2_775
N3 Cu2 N15 88.79(10) 2_665 2_775
N3 Cu2 O30 92.74(11) . 2_665
N3 Cu2 O30 92.74(11) 2_665 .
N3 Cu2 O30 87.26(11) . .
N3 Cu2 O30 87.26(11) 2_665 2_665
N15 Cu2 N15 180.00(7) 2_775 1_445
N15 Cu2 O30 91.68(11) 2_775 .
N15 Cu2 O30 88.32(11) 2_775 2_665
N15 Cu2 O30 88.32(11) 1_445 .
N15 Cu2 O30 91.68(11) 1_445 2_665
O30 Cu2 O30 179.999(1) 2_665 .
N4 N3 Cu2 121.6(2) . .
C11 N3 Cu2 130.1(2) . .
C11 N3 N4 108.2(2) . .
N3 N4 H4 125.2 . .
N3 N4 C5 109.6(3) . .
C5 N4 H4 125.2 . .
N4 C5 C6 130.0(3) . .
N4 C5 C10 107.5(3) . .
C10 C5 C6 122.5(3) . .
C5 C6 H6 122.0 . .
C7 C6 C5 116.0(3) . .
C7 C6 H6 122.0 . .
C6 C7 C8 122.0(3) . .
C6 C7 C12 119.7(3) . .
C8 C7 C12 118.3(3) . .
C7 C8 H8 119.2 . .
C9 C8 C7 121.7(3) . .
C9 C8 H8 119.2 . .
C8 C9 H9 121.4 . .
C8 C9 C10 117.3(3) . .
C10 C9 H9 121.4 . .
C5 C10 C9 120.5(3) . .
C5 C10 C11 104.7(3) . .
C9 C10 C11 134.8(3) . .
N3 C11 C10 109.9(3) . .
N3 C11 H11 125.0 . .
C10 C11 H11 125.0 . .
O13 C12 C7 118.2(3) . .
O13 C12 O14 125.6(3) . .
O14 C12 C7 116.2(3) . .
C12 O13 Cu1 120.5(2) . .
C12 O14 Cu1 125.2(2) . 2_876
N16 N15 Cu2 120.2(2) . 1_665
C23 N15 Cu2 131.6(2) . 1_665
C23 N15 N16 108.1(3) . .
N15 N16 H16 125.1 . .
N15 N16 C17 109.8(3) . .
C17 N16 H16 125.1 . .
N16 C17 C18 130.1(3) . .
N16 C17 C22 107.4(3) . .
C22 C17 C18 122.6(3) . .
C17 C18 H18 121.9 . .
C19 C18 C17 116.2(3) . .
C19 C18 H18 121.9 . .
C18 C19 C20 121.9(3) . .
C18 C19 C24 118.4(3) . .
C20 C19 C24 119.8(3) . .
C19 C20 H20 119.3 . .
C21 C20 C19 121.4(3) . .
C21 C20 H20 119.3 . .
C20 C21 H21 121.0 . .
C20 C21 C22 118.0(3) . .
C22 C21 H21 121.0 . .
C17 C22 C21 119.9(3) . .
C17 C22 C23 104.5(3) . .
C21 C22 C23 135.6(3) . .
N15 C23 C22 110.2(3) . .
N15 C23 H23 124.9 . .
C22 C23 H23 124.9 . .
O25 C24 C19 116.8(3) . .
O26 C24 C19 116.7(3) 2_876 .
O26 C24 O25 126.5(3) 2_876 .
C24 O25 Cu1 119.4(2) . .
C24 O26 Cu1 125.1(2) 2_876 .
Cu1 O27 H27 118(4) . .
C28 O27 Cu1 124.2(4) . .
C28 O27 H27 108(4) . .
O27 C28 H28A 107.6 . .
O27 C28 H28B 107.6 . .
H28A C28 H28B 107.0 . .
C29 C28 O27 118.9(8) . .
C29 C28 H28A 107.6 . .
C29 C28 H28B 107.6 . .
C28 C29 H29A 109.5 . .
C28 C29 H29B 109.5 . .
C28 C29 H29C 109.5 . .
H29A C29 H29B 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
N31 O30 Cu2 143.6(4) . .
N34 O30 Cu2 164.5(6) . .
N34 O30 N31 46.8(5) . .
O32 N31 O30 126.4(7) . .
O32 N31 O33 115.6(6) . .
O33 N31 O30 117.9(6) . .
N31 O32 N34 46.2(5) . .
N31 O33 H37A 150.0 . .
O30 N34 O32 140.4(11) . .
O30 N34 O35 111.8(9) . .
O32 N34 O35 107.8(9) . .
C42 C41 H41 121.0 . .
C42 C41 C46 118.0(9) . .
C46 C41 H41 121.0 . .
C41 C42 H42 119.9 . .
C43 C42 C41 120.3(7) . .
C43 C42 H42 119.9 . .
C42 C43 H43 119.5 . .
C42 C43 C44 121.0(9) . .
C44 C43 H43 119.5 . .
C43 C44 H44 120.0 . .
C45 C44 C43 120.0(9) . .
C45 C44 H44 120.0 . .
C44 C45 H45 120.2 . .
C44 C45 C46 119.5(8) . .
C46 C45 H45 120.2 . .
C41 C46 H46 119.4 . .
C45 C46 C41 121.2(10) . .
C45 C46 H46 119.4 . .
C39 C38 H38 121.7 . .
C40 C38 H38 121.7 2_566 .
C40 C38 C39 116.6(8) 2_566 .
C38 C39 H39 118.1 . .
C40 C39 C38 123.8(7) . .
C40 C39 H39 118.1 . .
C38 C40 H40 120.2 2_566 .
C39 C40 C38 119.6(8) . 2_566
C39 C40 H40 120.2 . .
H36A O36 H36B 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 Cu1 2.6324(9) 2_876
Cu1 O13 1.959(2) .
Cu1 O14 1.953(2) 2_876
Cu1 O25 1.971(2) .
Cu1 O26 1.966(2) .
Cu1 O27 2.161(3) .
Cu2 N3 2.012(3) .
Cu2 N3 2.012(3) 2_665
Cu2 N15 2.014(3) 2_775
Cu2 N15 2.014(3) 1_445
Cu2 O30 2.373(3) 2_665
Cu2 O30 2.373(3) .
N3 N4 1.358(4) .
N3 C11 1.317(5) .
N4 H4 0.8800 .
N4 C5 1.366(4) .
C5 C6 1.409(4) .
C5 C10 1.395(5) .
C6 H6 0.9500 .
C6 C7 1.377(5) .
C7 C8 1.420(5) .
C7 C12 1.498(4) .
C8 H8 0.9500 .
C8 C9 1.370(4) .
C9 H9 0.9500 .
C9 C10 1.411(5) .
C10 C11 1.421(4) .
C11 H11 0.9500 .
C12 O13 1.261(4) .
C12 O14 1.264(4) .
O14 Cu1 1.953(2) 2_876
N15 Cu2 2.014(3) 1_665
N15 N16 1.359(4) .
N15 C23 1.310(5) .
N16 H16 0.8800 .
N16 C17 1.360(4) .
C17 C18 1.403(4) .
C17 C22 1.399(5) .
C18 H18 0.9500 .
C18 C19 1.377(5) .
C19 C20 1.415(5) .
C19 C24 1.504(4) .
C20 H20 0.9500 .
C20 C21 1.368(5) .
C21 H21 0.9500 .
C21 C22 1.405(5) .
C22 C23 1.418(4) .
C23 H23 0.9500 .
C24 O25 1.263(4) .
C24 O26 1.259(4) 2_876
O26 C24 1.259(4) 2_876
O27 H27 0.84(2) .
O27 C28 1.462(7) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C28 C29 1.386(12) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
O30 N31 1.238(7) .
O30 N34 1.110(9) .
N31 O32 1.194(7) .
N31 O33 1.205(9) .
O32 N34 1.197(9) .
O33 H37A 0.4544 .
N34 O35 1.316(12) .
O35 H36A 1.0727 .
C41 H41 0.9500 .
C41 C42 1.367(12) .
C41 C46 1.395(11) .
C42 H42 0.9500 .
C42 C43 1.363(12) .
C43 H43 0.9500 .
C43 C44 1.369(10) .
C44 H44 0.9500 .
C44 C45 1.350(13) .
C45 H45 0.9500 .
C45 C46 1.372(12) .
C46 H46 0.9500 .
C38 H38 0.9500 .
C38 C39 1.393(13) .
C38 C40 1.390(10) 2_566
C39 H39 0.9500 .
C39 C40 1.376(13) .
C40 C38 1.390(10) 2_566
C40 H40 0.9500 .
O36 H36A 0.8499 .
O36 H36B 0.8503 .
O37 H37A 0.8506 .
O37 H37B 0.8500 .
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
N16 H16 O30 0.88 2.39 2.940(4) 120.5 1_665
N16 H16 O35 0.88 1.90 2.751(9) 163.7 1_665
N16 H16 O36 0.88 2.24 3.033(7) 150.4 1_665
O27 H27 O35 0.84(2) 1.96(3) 2.717(8) 148(5) 1_655
O27 H27 O36 0.84(2) 1.94(2) 2.762(7) 166(5) 1_655
O36 H36A O32 0.85 2.07 2.762(8) 137.8 .
O37 H37A O30 0.85 2.54 3.082(7) 122.5 .
O37 H37A N31 0.85 1.61 2.367(10) 145.9 .
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_4
Cu1 Cu1 O13 C12 -0.5(2) 2_876 .
Cu1 Cu1 O25 C24 -2.2(2) 2_876 .
Cu1 Cu1 O26 C24 -2.0(2) 2_876 2_876
Cu1 Cu1 O27 C28 -22.0(10) 2_876 .
Cu1 O27 C28 C29 69.6(9) . .
Cu2 N3 N4 C5 175.8(2) . .
Cu2 N3 C11 C10 -175.2(2) . .
Cu2 N15 N16 C17 -177.0(2) 1_665 .
Cu2 N15 C23 C22 176.3(2) 1_665 .
Cu2 O30 N31 O32 166.0(4) . .
Cu2 O30 N31 O33 -10.9(10) . .
Cu2 O30 N34 O32 -142.4(15) . .
Cu2 O30 N34 O35 36(2) . .
N3 Cu2 N3 N4 -70(27) 2_665 .
N3 Cu2 N3 C11 106(27) 2_665 .
N3 Cu2 O30 N31 -39.5(6) 2_665 .
N3 Cu2 O30 N31 140.5(6) . .
N3 Cu2 O30 N34 85.1(19) 2_665 .
N3 Cu2 O30 N34 -94.9(19) . .
N3 N4 C5 C6 179.4(3) . .
N3 N4 C5 C10 0.4(4) . .
N4 N3 C11 C10 1.4(3) . .
N4 C5 C6 C7 179.7(3) . .
N4 C5 C10 C9 -179.5(3) . .
N4 C5 C10 C11 0.5(3) . .
C5 C6 C7 C8 -0.2(5) . .
C5 C6 C7 C12 178.6(3) . .
C5 C10 C11 N3 -1.2(4) . .
C6 C5 C10 C9 1.4(5) . .
C6 C5 C10 C11 -178.6(3) . .
C6 C7 C8 C9 1.9(5) . .
C6 C7 C12 O13 -4.9(4) . .
C6 C7 C12 O14 175.3(3) . .
C7 C8 C9 C10 -1.8(5) . .
C7 C12 O13 Cu1 179.2(2) . .
C7 C12 O14 Cu1 -177.5(2) . 2_876
C8 C7 C12 O13 174.0(3) . .
C8 C7 C12 O14 -5.8(4) . .
C8 C9 C10 C5 0.3(5) . .
C8 C9 C10 C11 -179.7(3) . .
C9 C10 C11 N3 178.8(3) . .
C10 C5 C6 C7 -1.4(5) . .
C11 N3 N4 C5 -1.1(3) . .
C12 C7 C8 C9 -177.0(3) . .
O13 Cu1 O25 C24 84.1(2) . .
O13 Cu1 O26 C24 -88.0(3) . 2_876
O13 Cu1 O27 C28 -164.2(5) . .
O13 C12 O14 Cu1 2.8(5) . 2_876
O14 Cu1 O13 C12 -6.3(7) 2_876 .
O14 Cu1 O25 C24 -84.7(2) 2_876 .
O14 Cu1 O26 C24 80.5(3) 2_876 2_876
O14 Cu1 O27 C28 16.2(5) 2_876 .
O14 C12 O13 Cu1 -1.1(4) . .
N15 Cu2 N3 N4 -121.4(2) 2_775 .
N15 Cu2 N3 N4 58.6(2) 1_445 .
N15 Cu2 N3 C11 -125.2(3) 1_445 .
N15 Cu2 N3 C11 54.8(3) 2_775 .
N15 Cu2 O30 N31 -130.6(6) 1_445 .
N15 Cu2 O30 N31 49.4(6) 2_775 .
N15 Cu2 O30 N34 174.0(19) 2_775 .
N15 Cu2 O30 N34 -6.0(19) 1_445 .
N15 N16 C17 C18 -178.8(3) . .
N15 N16 C17 C22 0.7(3) . .
N16 N15 C23 C22 0.7(4) . .
N16 C17 C18 C19 177.7(3) . .
N16 C17 C22 C21 -179.3(3) . .
N16 C17 C22 C23 -0.3(3) . .
C17 C18 C19 C20 1.4(5) . .
C17 C18 C19 C24 -177.1(3) . .
C17 C22 C23 N15 -0.2(4) . .
C18 C17 C22 C21 0.3(5) . .
C18 C17 C22 C23 179.3(3) . .
C18 C19 C20 C21 0.4(5) . .
C18 C19 C24 O25 161.0(3) . .
C18 C19 C24 O26 -18.1(4) . 2_876
C19 C20 C21 C22 -1.8(5) . .
C19 C24 O25 Cu1 -174.33(18) . .
C20 C19 C24 O25 -17.6(4) . .
C20 C19 C24 O26 163.3(3) . 2_876
C20 C21 C22 C17 1.5(5) . .
C20 C21 C22 C23 -177.1(4) . .
C21 C22 C23 N15 178.5(4) . .
C22 C17 C18 C19 -1.7(5) . .
C23 N15 N16 C17 -0.9(3) . .
C24 C19 C20 C21 178.9(3) . .
O25 Cu1 O13 C12 -87.3(2) . .
O25 Cu1 O26 C24 -1.0(7) . 2_876
O25 Cu1 O27 C28 106.2(5) . .
O26 Cu1 O13 C12 81.5(2) . .
O26 Cu1 O25 C24 -3.2(6) . .
O26 Cu1 O27 C28 -72.6(5) . .
O26 C24 O25 Cu1 4.6(4) 2_876 .
O27 Cu1 O13 C12 175.5(2) . .
O27 Cu1 O25 C24 -177.2(2) . .
O27 Cu1 O26 C24 173.0(3) . 2_876
O30 Cu2 N3 N4 147.0(2) . .
O30 Cu2 N3 N4 -33.0(2) 2_665 .
O30 Cu2 N3 C11 143.2(3) 2_665 .
O30 Cu2 N3 C11 -36.8(3) . .
O30 Cu2 O30 N31 -4(17) 2_665 .
O30 Cu2 O30 N34 121(17) 2_665 .
O30 N31 O32 N34 -3.4(7) . .
N31 O30 N34 O32 -4.5(9) . .
N31 O30 N34 O35 174.0(11) . .
N31 O32 N34 O30 4.7(10) . .
N31 O32 N34 O35 -173.8(11) . .
O33 N31 O32 N34 173.6(11) . .
N34 O30 N31 O32 3.6(7) . .
N34 O30 N31 O33 -173.3(11) . .
C41 C42 C43 C44 -1.2(10) . .
C42 C41 C46 C45 0.3(11) . .
C42 C43 C44 C45 0.9(12) . .
C43 C44 C45 C46 0.0(13) . .
C44 C45 C46 C41 -0.6(13) . .
C46 C41 C42 C43 0.6(10) . .
C38 C39 C40 C38 1.2(17) . 2_566
C40 C38 C39 C40 -1.2(16) 2_566 .
