#------------------------------------------------------------------------------
#$Date: 2021-04-05 17:28:34 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263709 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/02/1560210.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_1560210
loop_
_publ_author_name
'Xie, Mo'
'Chen, Xiao-Ru'
'Wu, Kun'
'Lu, Zhou'
'Wang, Kai'
'Li, Nan'
'Wei, Rong-Jia'
'Zhan, Shun-Ze'
'Ning, Guo-Hong'
'Zou, Bo'
'Li, Dan'
_publ_section_title
;
 Pressure-induced phosphorescence enhancement and piezochromism of a
 carbazole-based cyclic trinuclear Cu(i) complex
;
_journal_issue                   12
_journal_name_full               'Chemical Science'
_journal_page_first              4425
_journal_page_last               4431
_journal_paper_doi               10.1039/D0SC07058K
_journal_volume                  12
_journal_year                    2021
_chemical_formula_moiety         'C63 H66 Cu3 N9'
_chemical_formula_sum            'C63 H66 Cu3 N9'
_chemical_formula_weight         1139.86
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-11-09
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2020-11-11 deposited with the CCDC.	2021-01-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.9899(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.52641(11)
_cell_length_b                   29.1085(3)
_cell_length_c                   17.85854(17)
_cell_measurement_reflns_used    19752
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      74.7580
_cell_measurement_theta_min      3.9340
_cell_volume                     5814.11(10)
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -76.00 -35.00   0.50    1.50    --   -0.90 -57.00-120.00   82
  2  ω    -12.00  15.00   0.50    1.50    --   -0.90 -57.00-120.00   54
  3  ω    -33.00  39.00   0.50    1.50    --    0.90  82.00 -30.00  144
  4  ω    -31.00  37.00   0.50    1.50    --    0.90  82.00  60.00  136
  5  ω    -28.00  45.00   0.50    1.50    --    0.90  77.00 -90.00  146
  6  ω    -26.00  21.00   0.50    1.50    --    0.90  82.00-150.00   94
  7  ω    -29.00  -3.00   0.50    1.50    --    0.90  77.00  30.00   52
  8  ω     19.00  44.00   0.50    1.50    --    0.90  77.00  30.00   50
  9  ω     68.00  97.00   0.50    6.00    --  105.10 -82.00 120.00   58
 10  ω     76.00 102.00   0.50    6.00    --  105.10 -82.00 -60.00   52
 11  ω     17.00 138.00   0.50    6.00    --  105.10 -19.00-150.00  242
 12  ω     87.00 113.00   0.50    6.00    --  105.10 -82.00 -30.00   52
 13  ω     82.00 187.00   0.50    6.00    --  105.10  38.00-150.00  210
 14  ω     28.00 140.00   0.50    6.00    --  105.10 -82.00 150.00  224
 15  ω     16.00 124.00   0.50    6.00    --  105.10 -57.00 -90.00  216
 16  ω    104.00 194.00   0.50    6.00    --  105.10  38.00-180.00  180
 17  ω     49.00  76.00   0.50    6.00    --  105.10 -82.00-150.00   54
 18  ω     18.00 139.00   0.50    6.00    --  105.10 -82.00 -90.00  242
 19  ω    134.00 194.00   0.50    6.00    --  105.10  82.00-150.00  120
 20  ω     82.00 107.00   0.50    6.00    --  105.10 -82.00-150.00   50
 21  ω    141.00 192.00   0.50    6.00    --  105.10  19.00 -60.00  102
 22  ω     65.00 123.00   0.50    6.00    --  105.10 -82.00  60.00  116
 23  ω     35.00  60.00   0.50    6.00    --  105.10 -82.00  60.00   50
 24  ω    111.00 136.00   0.50    6.00    --  105.10 -82.00 120.00   50
 25  ω     16.00  72.00   0.50    6.00    --  105.10 -57.00  90.00  112
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0037157000
_diffrn_orient_matrix_UB_12      -0.0197926000
_diffrn_orient_matrix_UB_13      -0.0793704000
_diffrn_orient_matrix_UB_21      -0.1226481000
_diffrn_orient_matrix_UB_22      0.0218531000
_diffrn_orient_matrix_UB_23      -0.0357869000
_diffrn_orient_matrix_UB_31      0.0626980000
_diffrn_orient_matrix_UB_32      0.0439361000
_diffrn_orient_matrix_UB_33      -0.0179671000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_av_unetI/netI     0.0146
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            61630
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.972
_diffrn_reflns_theta_min         3.966
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_exptl_absorpt_coefficient_mu    1.629
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94716
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear brownish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_description       block
_exptl_crystal_F_000             2376
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     736
_refine_ls_number_reflns         12209
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0573
_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)+(0.0968P)²+1.3283P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1758
_refine_ls_wR_factor_ref         0.1885
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8933
_reflns_number_total             12209
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc07058k2.cif
_cod_data_source_block           cu-5b-293k
_cod_depositor_comments
'Adding full bibliography for 1560208--1560210.cif.'
_cod_database_code               1560210
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Cu C H N'
_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   0.737
_shelx_estimated_absorpt_t_min   0.737
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: C3AA(0.5) H3AA(0.5) H3AB(0.5) H32A(0.5) H32B(0.5) H32C(0.5)
 H32D(0.5) C33(0.5) H33A(0.5) H33B(0.5) C34(0.5) H34A(0.5) H34B(0.5) C35(0.5)
 H35A(0.5) H35B(0.5) C36(0.5) H36A(0.5) H36B(0.5) H37C(0.5) H37D(0.5) H37A(0.5)
 H37B(0.5) C51(0.5) H51A(0.5) H51B(0.5) C52(0.5) H52A(0.5) H52B(0.5) C53(0.5)
 H53A(0.5) H53B(0.5) C54(0.5) H54A(0.5) H54B(0.5) C55(0.5) H55A(0.5) H55B(0.5)
 C56(0.5) H56A(0.5) H56B(0.5) C57(0.5) H57A(0.5) H57B(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C3AA(H3AA,H3AB), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,
 H19B), C32(H32A,H32B), C32(H32C,H32D), C33(H33A,H33B), C34(H34A,H34B),
 C35(H35A,H35B), C36(H36A,H36B), C37(H37C,H37D), C37(H37A,H37B), C51(H51A,H51B),
  C52(H52A,H52B), C53(H53A,H53B), C54(H54A,H54B), C55(H55A,H55B), C56(H56A,
 H56B), C57(H57A,H57B)
3.b Aromatic/amide H refined with riding coordinates:
 C21(H21), C22(H22), C23(H23), C24(H24), C27(H27), C28(H28), C29(H29),
 C30(H30), C39(H39), C40(H40), C41(H41), C42(H42), C45(H45), C46(H46), C47(H47),
  C48(H48), C59(H59), C60(H60), C61(H61), C62(H62), C65(H65), C66(H66),
 C67(H67), C68(H68)
3.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C10(H10A,H10B,H10C),
 C11(H11A,H11B,H11C), C15(H15A,H15B,H15C)
;
_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 1.080
_oxdiff_exptl_absorpt_empirical_full_min 0.953
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.42436(5) 0.61248(2) 0.49022(3) 0.10512(19) Uani 1 1 d . . . . .
Cu2 Cu 0.64748(4) 0.54677(2) 0.48817(3) 0.10019(18) Uani 1 1 d . . . . .
Cu3 Cu 0.48598(4) 0.52912(2) 0.60859(3) 0.10113(19) Uani 1 1 d . . . . .
N1 N 0.3322(3) 0.60313(10) 0.56089(18) 0.0996(8) Uani 1 1 d . . . . .
N2 N 0.3629(2) 0.56849(11) 0.61345(17) 0.1015(8) Uani 1 1 d . . . . .
N3 N 0.6165(2) 0.49219(11) 0.61068(16) 0.0969(7) Uani 1 1 d . . . . .
N4 N 0.6888(2) 0.50027(10) 0.56060(15) 0.0965(7) Uani 1 1 d . . . . .
N5 N 0.6217(3) 0.59855(10) 0.42652(16) 0.1007(8) Uani 1 1 d . . . . .
N6 N 0.5238(3) 0.62568(10) 0.42526(17) 0.1025(8) Uani 1 1 d . . . . .
N7 N -0.2993(2) 0.61342(10) 0.70173(16) 0.0965(7) Uani 1 1 d . . . . .
N8 N 1.1404(3) 0.43670(10) 0.89401(17) 0.1106(9) Uani 1 1 d . . . . .
N9 N 0.9628(4) 0.79197(12) 0.4582(3) 0.1318(12) Uani 1 1 d . . . . .
C1 C 0.1907(5) 0.66731(16) 0.5317(3) 0.1457(17) Uani 1 1 d . . . . .
H1A H 0.249199 0.691232 0.535755 0.219 Uiso 1 1 calc R U . . .
H1B H 0.123777 0.678563 0.549492 0.219 Uiso 1 1 calc R U . . .
H1C H 0.164096 0.657887 0.478761 0.219 Uiso 1 1 calc R U . . .
C2 C 0.2448(3) 0.62737(13) 0.5797(2) 0.1079(11) Uani 1 1 d . . . . .
C3 C 0.2184(3) 0.60826(13) 0.6446(2) 0.1050(10) Uani 1 1 d . . . . .
C3AA C 0.6555(15) 0.6917(6) 0.2873(9) 0.102(3) Uani 0.5 1 d . . P A 1
H3AA H 0.709494 0.676630 0.261067 0.123 Uiso 0.5 1 calc R U P A 1
H3AB H 0.581253 0.697832 0.249448 0.123 Uiso 0.5 1 calc R U P A 1
C4 C 0.2929(3) 0.57151(14) 0.6642(2) 0.1058(11) Uani 1 1 d . . . . .
C5 C 0.3077(4) 0.53784(19) 0.7288(3) 0.1374(15) Uani 1 1 d . . . . .
H5A H 0.373841 0.517882 0.728333 0.206 Uiso 1 1 calc R U . . .
H5B H 0.236075 0.519952 0.722652 0.206 Uiso 1 1 calc R U . . .
H5C H 0.322804 0.554033 0.777044 0.206 Uiso 1 1 calc R U . . .
C6 C 0.6103(4) 0.44294(17) 0.7218(2) 0.1219(12) Uani 1 1 d . . . . .
H6A H 0.645332 0.458810 0.768947 0.183 Uiso 1 1 calc R U . . .
H6B H 0.622852 0.410496 0.729300 0.183 Uiso 1 1 calc R U . . .
H6C H 0.526047 0.449192 0.706986 0.183 Uiso 1 1 calc R U . . .
C7 C 0.6679(3) 0.45920(14) 0.6590(2) 0.0998(9) Uani 1 1 d . . . . .
C8 C 0.7727(3) 0.44444(14) 0.6413(2) 0.1026(10) Uani 1 1 d . . . . .
C9 C 0.7813(3) 0.47174(13) 0.57877(19) 0.0964(9) Uani 1 1 d . . . . .
C10 C 0.8775(3) 0.47254(15) 0.5356(2) 0.1143(11) Uani 1 1 d . . . . .
H10A H 0.848378 0.487717 0.486935 0.171 Uiso 1 1 calc R U . . .
H10B H 0.900097 0.441630 0.526844 0.171 Uiso 1 1 calc R U . . .
H10C H 0.945721 0.488795 0.565260 0.171 Uiso 1 1 calc R U . . .
C11 C 0.7978(4) 0.59606(19) 0.3702(3) 0.1504(18) Uani 1 1 d . . . . .
H11A H 0.793834 0.563776 0.380300 0.226 Uiso 1 1 calc R U . . .
H11B H 0.866476 0.609076 0.405212 0.226 Uiso 1 1 calc R U . . .
H11C H 0.804124 0.600553 0.318101 0.226 Uiso 1 1 calc R U . . .
C12 C 0.6853(3) 0.61946(15) 0.3814(2) 0.1069(11) Uani 1 1 d . . . . .
C13 C 0.6302(4) 0.65909(14) 0.3507(2) 0.1084(11) Uani 1 1 d . . . . .
C14 C 0.5282(3) 0.66156(13) 0.3793(2) 0.1069(10) Uani 1 1 d . . . . .
C15 C 0.4317(5) 0.69711(17) 0.3649(3) 0.1459(16) Uani 1 1 d . . . . .
H15A H 0.374343 0.689736 0.394101 0.219 Uiso 1 1 calc R U . . .
H15B H 0.392831 0.697733 0.310952 0.219 Uiso 1 1 calc R U . . .
H15C H 0.466046 0.726686 0.380480 0.219 Uiso 1 1 calc R U . . .
C16 C 0.1255(4) 0.62430(15) 0.6855(3) 0.1205(13) Uani 1 1 d . . . . .
H16A H 0.154165 0.618261 0.740310 0.145 Uiso 1 1 calc R U . . .
H16B H 0.115499 0.657251 0.678853 0.145 Uiso 1 1 calc R U . . .
C17 C 0.0059(3) 0.60141(15) 0.6568(3) 0.1242(14) Uani 1 1 d . . . . .
H17A H 0.015231 0.568516 0.664661 0.149 Uiso 1 1 calc R U . . .
H17B H -0.022295 0.606881 0.601836 0.149 Uiso 1 1 calc R U . . .
C18 C -0.0876(3) 0.61898(13) 0.6978(2) 0.1096(11) Uani 1 1 d . . . . .
H18A H -0.060217 0.613230 0.752776 0.131 Uiso 1 1 calc R U . . .
H18B H -0.097001 0.651902 0.690300 0.131 Uiso 1 1 calc R U . . .
C19 C -0.2066(3) 0.59581(15) 0.6675(3) 0.1186(12) Uani 1 1 d . . . . .
H19A H -0.230978 0.599956 0.612057 0.142 Uiso 1 1 calc R U . . .
H19B H -0.197533 0.563105 0.677733 0.142 Uiso 1 1 calc R U . . .
C20 C -0.3705(3) 0.65038(13) 0.6757(2) 0.1037(10) Uani 1 1 d . . . . .
C21 C -0.3753(5) 0.6774(2) 0.6115(3) 0.157(2) Uani 1 1 d . . . . .
H21 H -0.325598 0.672205 0.578348 0.188 Uiso 1 1 calc R U . . .
C22 C -0.4603(9) 0.7136(3) 0.5989(5) 0.201(4) Uani 1 1 d . . . . .
H22 H -0.468183 0.732866 0.556462 0.241 Uiso 1 1 calc R U . . .
C23 C -0.5305(8) 0.7198(3) 0.6499(7) 0.225(4) Uani 1 1 d . . . . .
H23 H -0.584135 0.744217 0.641450 0.270 Uiso 1 1 calc R U . . .
C24 C -0.5268(5) 0.6934(2) 0.7097(4) 0.166(2) Uani 1 1 d . . . . .
H24 H -0.579565 0.698406 0.740868 0.199 Uiso 1 1 calc R U . . .
C25 C -0.4446(3) 0.65832(14) 0.7264(2) 0.1081(10) Uani 1 1 d . . . . .
C26 C -0.4129(3) 0.62599(14) 0.7862(2) 0.0996(9) Uani 1 1 d . . . . .
C27 C -0.4492(4) 0.61757(19) 0.8547(3) 0.1312(15) Uani 1 1 d . . . . .
H27 H -0.510221 0.634777 0.866730 0.157 Uiso 1 1 calc R U . . .
C28 C -0.3939(5) 0.5840(3) 0.9027(3) 0.157(2) Uani 1 1 d . . . . .
H28 H -0.415269 0.579075 0.949050 0.188 Uiso 1 1 calc R U . . .
C29 C -0.3073(5) 0.5570(2) 0.8846(3) 0.162(2) Uani 1 1 d . . . . .
H29 H -0.273057 0.533605 0.918106 0.194 Uiso 1 1 calc R U . . .
C30 C -0.2702(4) 0.56373(17) 0.8188(3) 0.1309(14) Uani 1 1 d . . . . .
H30 H -0.211038 0.545361 0.807043 0.157 Uiso 1 1 calc R U . . .
C31 C -0.3233(3) 0.59884(12) 0.76966(19) 0.0934(8) Uani 1 1 d . . . . .
C32 C 0.8542(4) 0.40772(18) 0.6787(3) 0.1327(14) Uani 1 1 d . . . . .
H32A H 0.885752 0.395521 0.637117 0.159 Uiso 0.5 1 calc R U P B 1
H32B H 0.800698 0.384193 0.689252 0.159 Uiso 0.5 1 calc R U P B 1
H32C H 0.910427 0.399789 0.648202 0.159 Uiso 0.5 1 calc R U P C 2
H32D H 0.809990 0.380411 0.686038 0.159 Uiso 0.5 1 calc R U P C 2
C33 C 0.9233(8) 0.4298(2) 0.7616(6) 0.088(2) Uani 0.5 1 d . . P D 2
H33A H 1.005660 0.434755 0.759519 0.106 Uiso 0.5 1 calc R U P D 2
H33B H 0.888694 0.459899 0.764757 0.106 Uiso 0.5 1 calc R U P D 2
C34 C 0.9254(13) 0.4128(6) 0.8142(7) 0.157(5) Uani 0.5 1 d . . P D 2
H34A H 0.893639 0.382394 0.799642 0.188 Uiso 0.5 1 calc R U P D 2
H34B H 0.866044 0.428386 0.835391 0.188 Uiso 0.5 1 calc R U P D 2
C35 C 0.9606(11) 0.4054(6) 0.7485(7) 0.145(4) Uani 0.5 1 d . . P D 1
H35A H 1.025342 0.401099 0.723195 0.174 Uiso 0.5 1 calc R U P D 1
H35B H 0.966808 0.437452 0.764093 0.174 Uiso 0.5 1 calc R U P D 1
C36 C 0.9995(6) 0.3883(2) 0.8056(6) 0.0904(17) Uani 0.5 1 d . . P D 1
H36A H 1.067824 0.371701 0.796506 0.108 Uiso 0.5 1 calc R U P D 1
H36B H 0.940985 0.364860 0.808588 0.108 Uiso 0.5 1 calc R U P D 1
C37 C 1.0428(4) 0.40466(15) 0.8892(2) 0.1285(14) Uani 1 1 d . . . . .
H37C H 1.015587 0.406753 0.936413 0.154 Uiso 0.5 1 calc R U P D 2
H37D H 1.072842 0.373761 0.886187 0.154 Uiso 0.5 1 calc R U P D 2
H37A H 0.977798 0.419527 0.905631 0.154 Uiso 0.5 1 calc R U P D 1
H37B H 1.069535 0.378622 0.922836 0.154 Uiso 0.5 1 calc R U P D 1
C38 C 1.1357(4) 0.48348(13) 0.90755(18) 0.1010(9) Uani 1 1 d . . . . .
C39 C 1.0403(4) 0.51026(16) 0.9138(2) 0.1186(12) Uani 1 1 d . . . . .
H39 H 0.964625 0.497583 0.908148 0.142 Uiso 1 1 calc R U . . .
C40 C 1.0600(5) 0.55642(18) 0.9287(3) 0.1359(15) Uani 1 1 d . . . . .
H40 H 0.996603 0.575170 0.932992 0.163 Uiso 1 1 calc R U . . .
C41 C 1.1709(6) 0.57502(17) 0.9372(3) 0.1433(17) Uani 1 1 d . . . . .
H41 H 1.181913 0.606186 0.948106 0.172 Uiso 1 1 calc R U . . .
C42 C 1.2667(5) 0.54880(16) 0.9301(2) 0.1282(14) Uani 1 1 d . . . . .
H42 H 1.341686 0.562132 0.935645 0.154 Uiso 1 1 calc R U . . .
C43 C 1.2505(4) 0.50200(13) 0.91439(18) 0.1034(10) Uani 1 1 d . . . . .
C44 C 1.3267(4) 0.46552(14) 0.9035(2) 0.1092(11) Uani 1 1 d . . . . .
C45 C 1.4472(5) 0.4617(2) 0.9044(3) 0.1364(15) Uani 1 1 d . . . . .
H45 H 1.496474 0.487438 0.912398 0.164 Uiso 1 1 calc R U . . .
C46 C 1.4929(5) 0.4188(3) 0.8933(3) 0.1540(19) Uani 1 1 d . . . . .
H46 H 1.573427 0.415961 0.893802 0.185 Uiso 1 1 calc R U . . .
C47 C 1.4213(6) 0.3806(2) 0.8814(3) 0.1551(19) Uani 1 1 d . . . . .
H47 H 1.454752 0.352334 0.874245 0.186 Uiso 1 1 calc R U . . .
C48 C 1.3030(5) 0.38265(16) 0.8799(3) 0.1310(14) Uani 1 1 d . . . . .
H48 H 1.255430 0.356450 0.871519 0.157 Uiso 1 1 calc R U . . .
C49 C 1.2550(4) 0.42553(13) 0.89147(19) 0.1069(10) Uani 1 1 d . . . . .
C51 C 0.6932(14) 0.6920(8) 0.3135(9) 0.124(5) Uani 0.5 1 d . . P A 2
H51A H 0.639956 0.703641 0.266728 0.149 Uiso 0.5 1 calc R U P A 2
H51B H 0.760456 0.677149 0.299644 0.149 Uiso 0.5 1 calc R U P A 2
C52 C 0.7113(8) 0.7378(3) 0.3215(5) 0.106(2) Uani 0.5 1 d . . P A 1
H52A H 0.726716 0.756112 0.279666 0.127 Uiso 0.5 1 calc R U P A 1
H52B H 0.652156 0.754026 0.341898 0.127 Uiso 0.5 1 calc R U P A 1
C53 C 0.7417(17) 0.7355(8) 0.3754(12) 0.234(11) Uani 0.5 1 d . . P A 2
H53A H 0.674796 0.752055 0.386485 0.281 Uiso 0.5 1 calc R U P A 2
H53B H 0.791625 0.723978 0.423485 0.281 Uiso 0.5 1 calc R U P A 2
C54 C 0.8100(10) 0.7650(5) 0.3367(7) 0.159(4) Uani 0.5 1 d . . P A 2
H54A H 0.874335 0.748021 0.323007 0.191 Uiso 0.5 1 calc R U P A 2
H54B H 0.759187 0.777971 0.290154 0.191 Uiso 0.5 1 calc R U P A 2
C55 C 0.8163(9) 0.7356(3) 0.3794(5) 0.105(2) Uani 0.5 1 d . . P A 1
H55A H 0.882830 0.727208 0.357664 0.126 Uiso 0.5 1 calc R U P A 1
H55B H 0.809126 0.712707 0.417457 0.126 Uiso 0.5 1 calc R U P A 1
C56 C 0.8565(10) 0.8002(5) 0.3912(8) 0.133(4) Uani 0.5 1 d . . P A 2
H56A H 0.791337 0.810362 0.412831 0.159 Uiso 0.5 1 calc R U P A 2
H56B H 0.876843 0.825965 0.362286 0.159 Uiso 0.5 1 calc R U P A 2
C57 C 0.840(2) 0.7898(6) 0.4220(13) 0.222(11) Uani 0.5 1 d . . P A 1
H57A H 0.818655 0.813669 0.383314 0.267 Uiso 0.5 1 calc R U P A 1
H57B H 0.792637 0.793612 0.459607 0.267 Uiso 0.5 1 calc R U P A 1
C58 C 0.9713(7) 0.78326(15) 0.5368(4) 0.149(2) Uani 1 1 d . . . . .
C59 C 0.8859(8) 0.7734(2) 0.5737(6) 0.185(3) Uani 1 1 d . . . . .
H59 H 0.806826 0.771196 0.545636 0.222 Uiso 1 1 calc R U . . .
C60 C 0.9127(12) 0.7666(3) 0.6518(8) 0.224(5) Uani 1 1 d . . . . .
H60 H 0.852417 0.761543 0.677290 0.269 Uiso 1 1 calc R U . . .
C61 C 1.0308(12) 0.7673(3) 0.6917(5) 0.215(5) Uani 1 1 d . . . . .
H61 H 1.049493 0.761049 0.744381 0.258 Uiso 1 1 calc R U . . .
C62 C 1.1258(8) 0.77720(19) 0.6557(4) 0.182(3) Uani 1 1 d . . . . .
H62 H 1.205373 0.778135 0.683080 0.219 Uiso 1 1 calc R U . . .
C63 C 1.0904(6) 0.78548(14) 0.5755(3) 0.1320(15) Uani 1 1 d . . . . .
C64 C 1.1575(5) 0.79478(12) 0.5184(3) 0.1229(13) Uani 1 1 d . . . . .
C65 C 1.2773(6) 0.8013(2) 0.5194(4) 0.161(2) Uani 1 1 d . . . . .
H65 H 1.334343 0.801162 0.566160 0.194 Uiso 1 1 calc R U . . .
C66 C 1.3119(6) 0.8079(2) 0.4523(5) 0.173(2) Uani 1 1 d . . . . .
H66 H 1.392402 0.811601 0.453228 0.208 Uiso 1 1 calc R U . . .
C67 C 1.2298(6) 0.80910(18) 0.3857(4) 0.1510(18) Uani 1 1 d . . . . .
H67 H 1.256803 0.813111 0.341069 0.181 Uiso 1 1 calc R U . . .
C68 C 1.1108(5) 0.80498(13) 0.3772(3) 0.1287(14) Uani 1 1 d . . . . .
H68 H 1.056321 0.806696 0.329421 0.154 Uiso 1 1 calc R U . . .
C69 C 1.0752(5) 0.79770(12) 0.4481(3) 0.1185(12) Uani 1 1 d . . . . .
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N6 175.04(13) . . ?
N4 Cu2 Cu3 82.72(8) . 3_666 ?
N5 Cu2 Cu3 105.78(9) . 3_666 ?
N5 Cu2 N4 171.46(12) . . ?
N2 Cu3 Cu2 101.09(9) . 3_666 ?
N3 Cu3 Cu2 83.35(8) . 3_666 ?
N3 Cu3 N2 175.32(12) . . ?
N2 N1 Cu1 118.7(2) . . ?
C2 N1 Cu1 133.1(3) . . ?
C2 N1 N2 107.6(3) . . ?
N1 N2 Cu3 120.14(19) . . ?
C4 N2 Cu3 131.5(3) . . ?
C4 N2 N1 108.4(3) . . ?
N4 N3 Cu3 120.3(3) . . ?
C7 N3 Cu3 131.9(2) . . ?
C7 N3 N4 107.4(3) . . ?
N3 N4 Cu2 118.9(2) . . ?
C9 N4 Cu2 133.0(2) . . ?
C9 N4 N3 108.0(3) . . ?
N6 N5 Cu2 119.5(2) . . ?
C12 N5 Cu2 133.4(3) . . ?
C12 N5 N6 107.0(3) . . ?
N5 N6 Cu1 120.0(2) . . ?
C14 N6 Cu1 131.7(3) . . ?
C14 N6 N5 107.8(3) . . ?
C20 N7 C19 125.5(3) . . ?
C20 N7 C31 108.1(3) . . ?
C31 N7 C19 126.1(3) . . ?
C38 N8 C37 125.5(4) . . ?
C49 N8 C37 125.9(4) . . ?
C49 N8 C38 108.5(3) . . ?
C58 N9 C56 131.8(6) . . ?
C58 N9 C57 105.7(10) . . ?
C69 N9 C56 119.5(6) . . ?
C69 N9 C57 145.9(9) . . ?
C69 N9 C58 108.4(5) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C2 C1 120.2(4) . . ?
N1 C2 C3 109.2(4) . . ?
C3 C2 C1 130.5(4) . . ?
C2 C3 C16 127.3(4) . . ?
C4 C3 C2 106.1(3) . . ?
C4 C3 C16 126.5(4) . . ?
H3AA C3AA H3AB 107.9 . . ?
C13 C3AA H3AA 109.2 . . ?
C13 C3AA H3AB 109.2 . . ?
C52 C3AA H3AA 109.2 . . ?
C52 C3AA H3AB 109.2 . . ?
C52 C3AA C13 111.9(10) . . ?
N2 C4 C3 108.6(4) . . ?
N2 C4 C5 120.0(4) . . ?
C3 C4 C5 131.4(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
N3 C7 C6 120.0(3) . . ?
N3 C7 C8 110.6(3) . . ?
C8 C7 C6 129.4(4) . . ?
C7 C8 C9 103.9(3) . . ?
C7 C8 C32 128.1(4) . . ?
C9 C8 C32 128.0(4) . . ?
N4 C9 C8 110.1(3) . . ?
N4 C9 C10 121.0(3) . . ?
C8 C9 C10 128.8(4) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
N5 C12 C11 118.5(4) . . ?
N5 C12 C13 110.6(3) . . ?
C13 C12 C11 130.9(4) . . ?
C12 C13 C3AA 131.0(8) . . ?
C12 C13 C14 104.3(3) . . ?
C12 C13 C51 120.2(9) . . ?
C14 C13 C3AA 123.9(8) . . ?
C14 C13 C51 133.8(10) . . ?
N6 C14 C13 110.3(4) . . ?
N6 C14 C15 120.6(3) . . ?
C13 C14 C15 129.1(4) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C3 C16 H16A 108.9 . . ?
C3 C16 H16B 108.9 . . ?
H16A C16 H16B 107.7 . . ?
C17 C16 C3 113.4(3) . . ?
C17 C16 H16A 108.9 . . ?
C17 C16 H16B 108.9 . . ?
C16 C17 H17A 109.1 . . ?
C16 C17 H17B 109.1 . . ?
C16 C17 C18 112.5(3) . . ?
H17A C17 H17B 107.8 . . ?
C18 C17 H17A 109.1 . . ?
C18 C17 H17B 109.1 . . ?
C17 C18 H18A 109.4 . . ?
C17 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
C19 C18 C17 111.3(3) . . ?
C19 C18 H18A 109.4 . . ?
C19 C18 H18B 109.4 . . ?
N7 C19 C18 113.0(3) . . ?
N7 C19 H19A 109.0 . . ?
N7 C19 H19B 109.0 . . ?
C18 C19 H19A 109.0 . . ?
C18 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
N7 C20 C21 129.2(5) . . ?
N7 C20 C25 108.6(3) . . ?
C21 C20 C25 122.2(5) . . ?
C20 C21 H21 121.9 . . ?
C20 C21 C22 116.2(6) . . ?
C22 C21 H21 121.9 . . ?
C21 C22 H22 120.3 . . ?
C23 C22 C21 119.3(6) . . ?
C23 C22 H22 120.3 . . ?
C22 C23 H23 118.1 . . ?
C24 C23 C22 123.9(8) . . ?
C24 C23 H23 118.1 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 119.9(8) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 C20 118.4(5) . . ?
C24 C25 C26 134.6(5) . . ?
C26 C25 C20 107.0(3) . . ?
C25 C26 C27 134.4(4) . . ?
C31 C26 C25 106.9(3) . . ?
C31 C26 C27 118.6(4) . . ?
C26 C27 H27 120.6 . . ?
C28 C27 C26 118.9(5) . . ?
C28 C27 H27 120.6 . . ?
C27 C28 H28 119.2 . . ?
C27 C28 C29 121.5(5) . . ?
C29 C28 H28 119.2 . . ?
C28 C29 H29 119.2 . . ?
C30 C29 C28 121.5(5) . . ?
C30 C29 H29 119.2 . . ?
C29 C30 H30 121.0 . . ?
C29 C30 C31 118.0(5) . . ?
C31 C30 H30 121.0 . . ?
N7 C31 C26 109.3(3) . . ?
N7 C31 C30 129.3(4) . . ?
C26 C31 C30 121.4(4) . . ?
C8 C32 H32A 103.6 . . ?
C8 C32 H32B 103.6 . . ?
C8 C32 H32C 110.9 . . ?
C8 C32 H32D 110.9 . . ?
C8 C32 C33 104.1(4) . . ?
C8 C32 C35 134.5(8) . . ?
H32A C32 H32B 105.3 . . ?
H32C C32 H32D 109.0 . . ?
C33 C32 H32C 110.9 . . ?
C33 C32 H32D 110.9 . . ?
C35 C32 H32A 103.6 . . ?
C35 C32 H32B 103.6 . . ?
C32 C33 H33A 106.9 . . ?
C32 C33 H33B 106.9 . . ?
H33A C33 H33B 106.7 . . ?
C34 C33 C32 121.6(8) . . ?
C34 C33 H33A 106.9 . . ?
C34 C33 H33B 106.9 . . ?
C33 C34 H34A 105.3 . . ?
C33 C34 H34B 105.3 . . ?
C33 C34 C37 128.2(10) . . ?
H34A C34 H34B 106.0 . . ?
C37 C34 H34A 105.3 . . ?
C37 C34 H34B 105.3 . . ?
C32 C35 H35A 100.4 . . ?
C32 C35 H35B 100.4 . . ?
H35A C35 H35B 104.3 . . ?
C36 C35 C32 145.6(10) . . ?
C36 C35 H35A 100.4 . . ?
C36 C35 H35B 100.4 . . ?
C35 C36 H36A 103.4 . . ?
C35 C36 H36B 103.4 . . ?
C35 C36 C37 135.1(12) . . ?
H36A C36 H36B 105.2 . . ?
C37 C36 H36A 103.4 . . ?
C37 C36 H36B 103.4 . . ?
N8 C37 C34 114.9(5) . . ?
N8 C37 C36 108.9(4) . . ?
N8 C37 H37C 108.5 . . ?
N8 C37 H37D 108.5 . . ?
N8 C37 H37A 109.9 . . ?
N8 C37 H37B 109.9 . . ?
C34 C37 H37C 108.5 . . ?
C34 C37 H37D 108.5 . . ?
C36 C37 H37A 109.9 . . ?
C36 C37 H37B 109.9 . . ?
H37C C37 H37D 107.5 . . ?
H37A C37 H37B 108.3 . . ?
N8 C38 C43 108.4(4) . . ?
C39 C38 N8 129.6(4) . . ?
C39 C38 C43 122.0(4) . . ?
C38 C39 H39 120.9 . . ?
C38 C39 C40 118.1(5) . . ?
C40 C39 H39 120.9 . . ?
C39 C40 H40 119.5 . . ?
C41 C40 C39 121.0(5) . . ?
C41 C40 H40 119.5 . . ?
C40 C41 H41 119.2 . . ?
C40 C41 C42 121.5(5) . . ?
C42 C41 H41 119.2 . . ?
C41 C42 H42 120.4 . . ?
C41 C42 C43 119.3(5) . . ?
C43 C42 H42 120.4 . . ?
C38 C43 C44 107.5(3) . . ?
C42 C43 C38 118.0(4) . . ?
C42 C43 C44 134.4(4) . . ?
C45 C44 C43 135.0(4) . . ?
C45 C44 C49 118.8(5) . . ?
C49 C44 C43 106.1(4) . . ?
C44 C45 H45 120.6 . . ?
C44 C45 C46 118.9(5) . . ?
C46 C45 H45 120.6 . . ?
C45 C46 H46 119.4 . . ?
C47 C46 C45 121.2(6) . . ?
C47 C46 H46 119.4 . . ?
C46 C47 H47 119.0 . . ?
C48 C47 C46 122.0(6) . . ?
C48 C47 H47 119.0 . . ?
C47 C48 H48 121.1 . . ?
C47 C48 C49 117.9(5) . . ?
C49 C48 H48 121.1 . . ?
N8 C49 C44 109.4(4) . . ?
N8 C49 C48 129.4(4) . . ?
C48 C49 C44 121.3(5) . . ?
C13 C51 H51A 110.0 . . ?
C13 C51 H51B 110.0 . . ?
C13 C51 C53 108.5(11) . . ?
H51A C51 H51B 108.4 . . ?
C53 C51 H51A 110.0 . . ?
C53 C51 H51B 110.0 . . ?
C3AA C52 H52A 108.0 . . ?
C3AA C52 H52B 108.0 . . ?
H52A C52 H52B 107.2 . . ?
C55 C52 C3AA 117.3(9) . . ?
C55 C52 H52A 108.0 . . ?
C55 C52 H52B 108.0 . . ?
C51 C53 H53A 110.7 . . ?
C51 C53 H53B 110.7 . . ?
H53A C53 H53B 108.8 . . ?
C54 C53 C51 105.4(15) . . ?
C54 C53 H53A 110.7 . . ?
C54 C53 H53B 110.7 . . ?
C53 C54 H54A 110.8 . . ?
C53 C54 H54B 110.8 . . ?
H54A C54 H54B 108.8 . . ?
C56 C54 C53 105.0(13) . . ?
C56 C54 H54A 110.8 . . ?
C56 C54 H54B 110.8 . . ?
C52 C55 H55A 110.2 . . ?
C52 C55 H55B 110.2 . . ?
C52 C55 C57 107.5(10) . . ?
H55A C55 H55B 108.5 . . ?
C57 C55 H55A 110.2 . . ?
C57 C55 H55B 110.2 . . ?
N9 C56 H56A 106.9 . . ?
N9 C56 H56B 106.9 . . ?
C54 C56 N9 121.7(12) . . ?
C54 C56 H56A 106.9 . . ?
C54 C56 H56B 106.9 . . ?
H56A C56 H56B 106.7 . . ?
N9 C57 C55 106.1(16) . . ?
N9 C57 H57A 110.5 . . ?
N9 C57 H57B 110.5 . . ?
C55 C57 H57A 110.5 . . ?
C55 C57 H57B 110.5 . . ?
H57A C57 H57B 108.7 . . ?
C59 C58 N9 130.3(8) . . ?
C59 C58 C63 121.5(7) . . ?
C63 C58 N9 108.2(5) . . ?
C58 C59 H59 119.3 . . ?
C58 C59 C60 121.4(10) . . ?
C60 C59 H59 119.3 . . ?
C59 C60 H60 120.7 . . ?
C59 C60 C61 118.6(10) . . ?
C61 C60 H60 120.7 . . ?
C60 C61 H61 118.7 . . ?
C60 C61 C62 122.6(9) . . ?
C62 C61 H61 118.7 . . ?
C61 C62 H62 122.3 . . ?
C63 C62 C61 115.3(8) . . ?
C63 C62 H62 122.3 . . ?
C58 C63 C62 120.5(6) . . ?
C58 C63 C64 107.0(5) . . ?
C62 C63 C64 132.4(7) . . ?
C65 C64 C63 135.7(5) . . ?
C69 C64 C63 106.6(5) . . ?
C69 C64 C65 117.7(5) . . ?
C64 C65 H65 119.7 . . ?
C66 C65 C64 120.6(6) . . ?
C66 C65 H65 119.7 . . ?
C65 C66 H66 120.2 . . ?
C67 C66 C65 119.5(7) . . ?
C67 C66 H66 120.2 . . ?
C66 C67 H67 117.2 . . ?
C66 C67 C68 125.7(6) . . ?
C68 C67 H67 117.2 . . ?
C67 C68 H68 122.8 . . ?
C67 C68 C69 114.4(5) . . ?
C69 C68 H68 122.8 . . ?
N9 C69 C64 109.9(5) . . ?
N9 C69 C68 128.1(5) . . ?
C64 C69 C68 122.0(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 1.856(3) . ?
Cu1 N6 1.857(3) . ?
Cu2 Cu3 2.9911(7) 3_666 ?
Cu2 N4 1.853(3) . ?
Cu2 N5 1.848(3) . ?
Cu3 N2 1.842(3) . ?
Cu3 N3 1.842(3) . ?
N1 N2 1.365(4) . ?
N1 C2 1.337(4) . ?
N2 C4 1.354(4) . ?
N3 N4 1.382(3) . ?
N3 C7 1.330(5) . ?
N4 C9 1.329(4) . ?
N5 N6 1.373(4) . ?
N5 C12 1.357(4) . ?
N6 C14 1.337(5) . ?
N7 C19 1.447(4) . ?
N7 C20 1.364(5) . ?
N7 C31 1.375(4) . ?
N8 C37 1.448(5) . ?
N8 C38 1.386(5) . ?
N8 C49 1.371(5) . ?
N9 C56 1.510(15) . ?
N9 C57 1.41(2) . ?
N9 C58 1.406(7) . ?
N9 C69 1.361(6) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.490(6) . ?
C2 C3 1.384(5) . ?
C3 C4 1.363(6) . ?
C3 C16 1.509(4) . ?
C3AA H3AA 0.9700 . ?
C3AA H3AB 0.9700 . ?
C3AA C13 1.558(17) . ?
C3AA C52 1.547(18) . ?
C4 C5 1.492(6) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C6 C7 1.511(5) . ?
C7 C8 1.388(5) . ?
C8 C9 1.394(5) . ?
C8 C32 1.472(6) . ?
C9 C10 1.496(4) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C11 C12 1.520(6) . ?
C12 C13 1.366(6) . ?
C13 C14 1.392(5) . ?
C13 C51 1.455(19) . ?
C14 C15 1.495(6) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.505(5) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.530(4) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.506(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.382(6) . ?
C20 C25 1.407(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.418(11) . ?
C22 H22 0.9300 . ?
C22 C23 1.369(13) . ?
C23 H23 0.9300 . ?
C23 C24 1.307(10) . ?
C24 H24 0.9300 . ?
C24 C25 1.376(6) . ?
C25 C26 1.404(5) . ?
C26 C27 1.406(6) . ?
C26 C31 1.387(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.355(8) . ?
C28 H28 0.9300 . ?
C28 C29 1.368(9) . ?
C29 H29 0.9300 . ?
C29 C30 1.357(7) . ?
C30 H30 0.9300 . ?
C30 C31 1.389(5) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 H32C 0.9700 . ?
C32 H32D 0.9700 . ?
C32 C33 1.633(10) . ?
C32 C35 1.524(14) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.056(14) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C37 1.676(17) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.126(14) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37 1.532(11) . ?
C37 H37C 0.9700 . ?
C37 H37D 0.9700 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C39 1.374(6) . ?
C38 C43 1.406(5) . ?
C39 H39 0.9300 . ?
C39 C40 1.378(7) . ?
C40 H40 0.9300 . ?
C40 C41 1.362(7) . ?
C41 H41 0.9300 . ?
C41 C42 1.374(7) . ?
C42 H42 0.9300 . ?
C42 C43 1.394(6) . ?
C43 C44 1.421(6) . ?
C44 C45 1.390(6) . ?
C44 C49 1.414(5) . ?
C45 H45 0.9300 . ?
C45 C46 1.387(8) . ?
C46 H46 0.9300 . ?
C46 C47 1.371(8) . ?
C47 H47 0.9300 . ?
C47 C48 1.359(8) . ?
C48 H48 0.9300 . ?
C48 C49 1.401(6) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C53 1.69(3) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 C55 1.390(13) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 C54 1.449(17) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 C56 1.427(19) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 C57 1.74(2) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 C59 1.341(9) . ?
C58 C63 1.382(8) . ?
C59 H59 0.9300 . ?
C59 C60 1.368(13) . ?
C60 H60 0.9300 . ?
C60 C61 1.376(13) . ?
C61 H61 0.9300 . ?
C61 C62 1.428(12) . ?
C62 H62 0.9300 . ?
C62 C63 1.411(8) . ?
C63 C64 1.447(7) . ?
C64 C65 1.389(8) . ?
C64 C69 1.381(6) . ?
C65 H65 0.9300 . ?
C65 C66 1.364(9) . ?
C66 H66 0.9300 . ?
C66 C67 1.330(8) . ?
C67 H67 0.9300 . ?
C67 C68 1.348(7) . ?
C68 H68 0.9300 . ?
C68 C69 1.440(6) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N1 N2 Cu3 -4.9(3) . . . . ?
Cu1 N1 N2 C4 172.9(2) . . . . ?
Cu1 N1 C2 C1 10.3(5) . . . . ?
Cu1 N1 C2 C3 -171.0(3) . . . . ?
Cu1 N6 C14 C13 171.1(3) . . . . ?
Cu1 N6 C14 C15 -9.1(6) . . . . ?
Cu2 Cu3 N2 N1 -92.7(2) 3_666 . . . ?
Cu2 Cu3 N2 C4 90.1(3) 3_666 . . . ?
Cu2 Cu3 N3 N4 97.8(2) 3_666 . . . ?
Cu2 Cu3 N3 C7 -90.4(3) 3_666 . . . ?
Cu2 N4 C9 C8 176.8(2) . . . . ?
Cu2 N4 C9 C10 -1.8(5) . . . . ?
Cu2 N5 N6 Cu1 4.2(3) . . . . ?
Cu2 N5 N6 C14 177.4(2) . . . . ?
Cu2 N5 C12 C11 6.0(5) . . . . ?
Cu2 N5 C12 C13 -176.3(3) . . . . ?
Cu3 Cu2 N4 N3 -90.2(2) 3_666 . . . ?
Cu3 Cu2 N4 C9 92.9(3) 3_666 . . . ?
Cu3 Cu2 N5 N6 88.3(2) 3_666 . . . ?
Cu3 Cu2 N5 C12 -96.3(3) 3_666 . . . ?
Cu3 N2 C4 C3 176.9(2) . . . . ?
Cu3 N2 C4 C5 -2.2(5) . . . . ?
Cu3 N3 N4 Cu2 -3.2(3) . . . . ?
Cu3 N3 N4 C9 174.4(2) . . . . ?
Cu3 N3 C7 C6 6.8(5) . . . . ?
Cu3 N3 C7 C8 -173.6(2) . . . . ?
N1 N2 C4 C3 -0.6(4) . . . . ?
N1 N2 C4 C5 -179.6(3) . . . . ?
N1 C2 C3 C4 -0.1(4) . . . . ?
N1 C2 C3 C16 -179.7(3) . . . . ?
N2 N1 C2 C1 -178.9(3) . . . . ?
N2 N1 C2 C3 -0.2(4) . . . . ?
N3 N4 C9 C8 -0.3(3) . . . . ?
N3 N4 C9 C10 -179.0(3) . . . . ?
N3 C7 C8 C9 0.7(4) . . . . ?
N3 C7 C8 C32 -177.9(4) . . . . ?
N4 N3 C7 C6 179.3(3) . . . . ?
N4 N3 C7 C8 -1.0(4) . . . . ?
N5 N6 C14 C13 -1.0(4) . . . . ?
N5 N6 C14 C15 178.8(4) . . . . ?
N5 C12 C13 C3AA -170.4(7) . . . . ?
N5 C12 C13 C14 -0.1(4) . . . . ?
N5 C12 C13 C51 167.5(7) . . . . ?
N6 N5 C12 C11 -178.3(4) . . . . ?
N6 N5 C12 C13 -0.5(4) . . . . ?
N7 C20 C21 C22 179.4(5) . . . . ?
N7 C20 C25 C24 -178.0(4) . . . . ?
N7 C20 C25 C26 2.3(4) . . . . ?
N8 C38 C39 C40 179.1(4) . . . . ?
N8 C38 C43 C42 -178.5(3) . . . . ?
N8 C38 C43 C44 0.9(4) . . . . ?
N9 C58 C59 C60 -179.1(6) . . . . ?
N9 C58 C63 C62 -178.8(4) . . . . ?
N9 C58 C63 C64 -1.4(5) . . . . ?
C1 C2 C3 C4 178.4(4) . . . . ?
C1 C2 C3 C16 -1.2(7) . . . . ?
C2 N1 N2 Cu3 -177.3(2) . . . . ?
C2 N1 N2 C4 0.5(4) . . . . ?
C2 C3 C4 N2 0.4(4) . . . . ?
C2 C3 C4 C5 179.3(4) . . . . ?
C2 C3 C16 C17 91.6(5) . . . . ?
C3 C16 C17 C18 -178.7(4) . . . . ?
C3AA C13 C14 N6 171.9(7) . . . . ?
C3AA C13 C14 C15 -7.9(9) . . . . ?
C3AA C52 C55 C57 -166.7(12) . . . . ?
C4 C3 C16 C17 -87.8(5) . . . . ?
C6 C7 C8 C9 -179.6(3) . . . . ?
C6 C7 C8 C32 1.8(6) . . . . ?
C7 N3 N4 Cu2 -176.8(2) . . . . ?
C7 N3 N4 C9 0.8(3) . . . . ?
C7 C8 C9 N4 -0.2(4) . . . . ?
C7 C8 C9 C10 178.3(3) . . . . ?
C7 C8 C32 C33 -73.5(6) . . . . ?
C7 C8 C32 C35 -86.7(8) . . . . ?
C8 C32 C33 C34 126.4(16) . . . . ?
C8 C32 C35 C36 124(3) . . . . ?
C9 C8 C32 C33 108.2(5) . . . . ?
C9 C8 C32 C35 95.0(8) . . . . ?
C11 C12 C13 C3AA 7.0(9) . . . . ?
C11 C12 C13 C14 177.3(4) . . . . ?
C11 C12 C13 C51 -15.2(9) . . . . ?
C12 N5 N6 Cu1 -172.3(2) . . . . ?
C12 N5 N6 C14 1.0(4) . . . . ?
C12 C13 C14 N6 0.7(4) . . . . ?
C12 C13 C14 C15 -179.1(4) . . . . ?
C12 C13 C51 C53 -101.5(14) . . . . ?
C13 C3AA C52 C55 56.4(16) . . . . ?
C13 C51 C53 C54 176.2(14) . . . . ?
C14 C13 C51 C53 61.7(15) . . . . ?
C16 C3 C4 N2 180.0(3) . . . . ?
C16 C3 C4 C5 -1.1(7) . . . . ?
C16 C17 C18 C19 179.5(4) . . . . ?
C17 C18 C19 N7 -176.6(4) . . . . ?
C19 N7 C20 C21 3.3(6) . . . . ?
C19 N7 C20 C25 -176.7(3) . . . . ?
C19 N7 C31 C26 175.8(3) . . . . ?
C19 N7 C31 C30 -2.9(6) . . . . ?
C20 N7 C19 C18 87.1(5) . . . . ?
C20 N7 C31 C26 1.5(4) . . . . ?
C20 N7 C31 C30 -177.2(4) . . . . ?
C20 C21 C22 C23 0.4(11) . . . . ?
C20 C25 C26 C27 176.6(4) . . . . ?
C20 C25 C26 C31 -1.4(4) . . . . ?
C21 C20 C25 C24 1.9(6) . . . . ?
C21 C20 C25 C26 -177.7(3) . . . . ?
C21 C22 C23 C24 -1.8(15) . . . . ?
C22 C23 C24 C25 3.2(14) . . . . ?
C23 C24 C25 C20 -3.2(9) . . . . ?
C23 C24 C25 C26 176.3(6) . . . . ?
C24 C25 C26 C27 -2.9(8) . . . . ?
C24 C25 C26 C31 179.1(5) . . . . ?
C25 C20 C21 C22 -0.6(7) . . . . ?
C25 C26 C27 C28 -176.5(4) . . . . ?
C25 C26 C31 N7 -0.1(4) . . . . ?
C25 C26 C31 C30 178.8(3) . . . . ?
C26 C27 C28 C29 -2.6(8) . . . . ?
C27 C26 C31 N7 -178.5(3) . . . . ?
C27 C26 C31 C30 0.4(5) . . . . ?
C27 C28 C29 C30 2.1(9) . . . . ?
C28 C29 C30 C31 -0.3(8) . . . . ?
C29 C30 C31 N7 177.7(4) . . . . ?
C29 C30 C31 C26 -0.9(6) . . . . ?
C31 N7 C19 C18 -86.2(5) . . . . ?
C31 N7 C20 C21 177.6(4) . . . . ?
C31 N7 C20 C25 -2.4(4) . . . . ?
C31 C26 C27 C28 1.4(6) . . . . ?
C32 C8 C9 N4 178.4(3) . . . . ?
C32 C8 C9 C10 -3.1(6) . . . . ?
C32 C33 C34 C37 134.3(10) . . . . ?
C32 C35 C36 C37 -121(2) . . . . ?
C33 C34 C37 N8 23(2) . . . . ?
C35 C36 C37 N8 -60.6(16) . . . . ?
C37 N8 C38 C39 -5.1(6) . . . . ?
C37 N8 C38 C43 175.2(3) . . . . ?
C37 N8 C49 C44 -175.8(3) . . . . ?
C37 N8 C49 C48 3.7(6) . . . . ?
C38 N8 C37 C34 65.8(8) . . . . ?
C38 N8 C37 C36 110.6(5) . . . . ?
C38 N8 C49 C44 0.0(4) . . . . ?
C38 N8 C49 C48 179.4(4) . . . . ?
C38 C39 C40 C41 -0.2(7) . . . . ?
C38 C43 C44 C45 -178.9(4) . . . . ?
C38 C43 C44 C49 -0.9(4) . . . . ?
C39 C38 C43 C42 1.8(5) . . . . ?
C39 C38 C43 C44 -178.8(3) . . . . ?
C39 C40 C41 C42 1.1(8) . . . . ?
C40 C41 C42 C43 -0.5(7) . . . . ?
C41 C42 C43 C38 -0.8(6) . . . . ?
C41 C42 C43 C44 179.9(4) . . . . ?
C42 C43 C44 C45 0.4(7) . . . . ?
C42 C43 C44 C49 178.4(4) . . . . ?
C43 C38 C39 C40 -1.2(5) . . . . ?
C43 C44 C45 C46 178.0(4) . . . . ?
C43 C44 C49 N8 0.6(4) . . . . ?
C43 C44 C49 C48 -178.9(3) . . . . ?
C44 C45 C46 C47 0.0(8) . . . . ?
C45 C44 C49 N8 178.9(3) . . . . ?
C45 C44 C49 C48 -0.6(5) . . . . ?
C45 C46 C47 C48 0.1(9) . . . . ?
C46 C47 C48 C49 -0.4(8) . . . . ?
C47 C48 C49 N8 -178.7(4) . . . . ?
C47 C48 C49 C44 0.7(6) . . . . ?
C49 N8 C37 C34 -119.2(7) . . . . ?
C49 N8 C37 C36 -74.4(5) . . . . ?
C49 N8 C38 C39 179.1(4) . . . . ?
C49 N8 C38 C43 -0.6(4) . . . . ?
C49 C44 C45 C46 0.2(6) . . . . ?
C51 C13 C14 N6 -164.3(8) . . . . ?
C51 C13 C14 C15 15.9(10) . . . . ?
C51 C53 C54 C56 -176.7(13) . . . . ?
C52 C3AA C13 C12 -108.2(13) . . . . ?
C52 C3AA C13 C14 83.2(11) . . . . ?
C52 C55 C57 N9 -158.8(10) . . . . ?
C53 C54 C56 N9 77.5(15) . . . . ?
C56 N9 C58 C59 10.5(11) . . . . ?
C56 N9 C58 C63 -170.6(8) . . . . ?
C56 N9 C69 C64 171.6(7) . . . . ?
C56 N9 C69 C68 -9.5(9) . . . . ?
C57 N9 C58 C59 1.7(11) . . . . ?
C57 N9 C58 C63 -179.4(9) . . . . ?
C57 N9 C69 C64 -179.4(15) . . . . ?
C57 N9 C69 C68 -0.5(17) . . . . ?
C58 N9 C56 C54 -101.4(10) . . . . ?
C58 N9 C57 C55 -100.2(10) . . . . ?
C58 N9 C69 C64 -2.3(4) . . . . ?
C58 N9 C69 C68 176.6(4) . . . . ?
C58 C59 C60 C61 -3.8(12) . . . . ?
C58 C63 C64 C65 179.3(5) . . . . ?
C58 C63 C64 C69 0.0(5) . . . . ?
C59 C58 C63 C62 0.2(7) . . . . ?
C59 C58 C63 C64 177.6(4) . . . . ?
C59 C60 C61 C62 3.3(14) . . . . ?
C60 C61 C62 C63 -1.1(11) . . . . ?
C61 C62 C63 C58 -0.7(7) . . . . ?
C61 C62 C63 C64 -177.3(5) . . . . ?
C62 C63 C64 C65 -3.7(9) . . . . ?
C62 C63 C64 C69 177.0(5) . . . . ?
C63 C58 C59 C60 2.1(9) . . . . ?
C63 C64 C65 C66 177.4(5) . . . . ?
C63 C64 C69 N9 1.4(4) . . . . ?
C63 C64 C69 C68 -177.6(3) . . . . ?
C64 C65 C66 C67 1.4(9) . . . . ?
C65 C64 C69 N9 -178.0(4) . . . . ?
C65 C64 C69 C68 3.0(6) . . . . ?
C65 C66 C67 C68 1.2(10) . . . . ?
C66 C67 C68 C69 -1.5(8) . . . . ?
C67 C68 C69 N9 -179.5(4) . . . . ?
C67 C68 C69 C64 -0.7(6) . . . . ?
C69 N9 C56 C54 86.3(11) . . . . ?
C69 N9 C57 C55 76.9(15) . . . . ?
C69 N9 C58 C59 -176.6(5) . . . . ?
C69 N9 C58 C63 2.3(5) . . . . ?
C69 C64 C65 C66 -3.4(8) . . . . ?
