#------------------------------------------------------------------------------
#$Date: 2025-11-25 12:06:23 +0100 (Tue 25 de Nov de 2025) $
#$Revision: 303362 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/62/1576290.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_1576290
loop_
_publ_author_name
'Huang, Guo-Quan'
'Yang, Hu'
'Xia, Ri-Qin'
'Wu, Kun'
'Huang, Yong-Liang'
'Hao, De-Bo'
'Li, Shun-Bo'
'Lu, Weigang'
'Zheng, Ji'
'Zhou, Xiao-Ping'
'Li, Dan'
_publ_section_title
;
 Triple-Helical Aggregates of Copper(I) Cyclic Trinuclear Complexes for
 Circularly Polarized Luminescence
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D5SC04965B
_journal_year                    2025
_chemical_absolute_configuration rmad
_chemical_formula_moiety         '3(C36 H36 Cu3 N9 O3), C2 H6 O, C2 H5 O'
_chemical_formula_sum            'C112 H119 Cu9 N27 O11'
_chemical_formula_weight         2591.19
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-06-04
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-08-19 deposited with the CCDC.	2025-11-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.6660(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.09800(10)
_cell_length_b                   19.5551(3)
_cell_length_c                   33.1683(5)
_cell_measurement_reflns_used    47181
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      78.1810
_cell_measurement_theta_min      2.7360
_cell_volume                     5848.31(14)
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      4.00  29.00   0.50    1.15    --   -2.20  66.00   9.00   50
  2  ω    -33.00  -8.00   0.50    1.15    --    2.20 -66.00-124.00   50
  3  ω     -4.00  87.00   0.50    1.15    --    2.20  66.00   9.00  182
  4  ω    118.00 144.00   0.50    4.62    --  106.30  66.00   9.00   52
  5  ω    100.00 131.00   0.50    4.62    --  106.30 -66.00-124.00   62
  6  ω     38.00  76.00   0.50    4.62    --  106.30 -66.00-124.00   76
  7  ω    -37.00  29.00   0.50    1.15    --   -2.20 -82.00 -90.00  132
  8  ω    -35.00  32.00   0.50    1.15    --   -2.20  82.00  60.00  134
  9  ω     -3.00  28.00   0.50    1.15    --   -2.20 -82.00-150.00   62
 10  ω    -41.00 -15.00   0.50    1.15    --   -2.20 -66.00-124.00   52
 11  ω    -38.00  -8.00   0.50    1.15    --   -2.20 -82.00-150.00   60
 12  ω    -14.00  13.00   0.50    1.15    --    2.20  82.00 -90.00   54
 13  ω    -38.00  34.00   0.50    1.15    --    2.20 -82.00 -30.00  144
 14  ω    -39.00  36.00   0.50    1.15    --    2.20 -82.00-180.00  150
 15  ω     18.00  43.00   0.50    4.62    --  106.30 -82.00 120.00   50
 16  ω    105.00 195.00   0.50    4.62    --  106.30  19.00-150.00  180
 17  ω     18.00 138.00   0.50    4.62    --  106.30 -82.00-120.00  240
 18  ω     17.00 128.00   0.50    4.62    --  106.30 -38.00-120.00  222
 19  ω     47.00 133.00   0.50    4.62    --  106.30 -82.00 160.91  172
 20  ω     79.00 180.00   0.50    4.62    --  106.30  19.00 -30.00  202
 21  ω     49.00 136.00   0.50    4.62    --  106.30 -82.00 -60.00  174
 22  ω     91.00 140.00   0.50    4.62    --  106.30 -82.00   0.00   98
 23  ω     82.00 107.00   0.50    4.62    --  106.30 -82.00-150.00   50
 24  ω     33.00  71.00   0.50    4.62    --  106.30 -82.00   0.00   76
 25  ω     47.00  74.00   0.50    4.62    --  106.30 -82.00-150.00   54
 26  ω     19.00 137.00   0.50    4.62    --  106.30 -82.00  30.00  236
 27  ω     49.00 128.00   0.50    4.62    --  106.30 -82.00 120.00  158
 28  ω     21.00 134.00   0.50    4.62    --  106.30 -19.00  90.00  226
 29  ω     22.00  76.00   0.50    4.62    --  106.30 -82.00  60.00  108
 30  ω     83.00 110.00   0.50    4.62    --  106.30 -82.00  60.00   54
 31  ω     22.00  82.50   0.50    4.62    --  106.30 -38.00  30.00  121
;
_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      0.1223170000
_diffrn_orient_matrix_UB_12      -0.0488477000
_diffrn_orient_matrix_UB_13      0.0193312000
_diffrn_orient_matrix_UB_21      -0.0618187000
_diffrn_orient_matrix_UB_22      -0.0568177000
_diffrn_orient_matrix_UB_23      -0.0297126000
_diffrn_orient_matrix_UB_31      0.1020754000
_diffrn_orient_matrix_UB_32      0.0242613000
_diffrn_orient_matrix_UB_33      -0.0306764000
_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  0.1268
_diffrn_reflns_av_unetI/netI     0.0755
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            60856
_diffrn_reflns_point_group_measured_fraction_full 0.944
_diffrn_reflns_point_group_measured_fraction_max 0.897
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.922
_diffrn_reflns_theta_min         3.513
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_exptl_absorpt_coefficient_mu    2.305
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72603
_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_density_diffrn    1.471
_exptl_crystal_description       block
_exptl_crystal_F_000             2658
_refine_diff_density_max         1.063
_refine_diff_density_min         -0.980
_refine_diff_density_rms         0.139
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.05(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1257
_refine_ls_number_reflns         22685
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0924
_refine_ls_R_factor_gt           0.0845
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0955P)²+28.0543P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1946
_refine_ls_wR_factor_ref         0.2024
_reflns_Friedel_coverage         0.790
_reflns_Friedel_fraction_full    0.889
_reflns_Friedel_fraction_max     0.817
_reflns_number_gt                20781
_reflns_number_total             22685
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc04965b2.cif
_cod_data_source_block           R_1
_cod_database_code               1576290
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Cu C H N O'
_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 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.95(4)
 0.05(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
3.a Ternary CH refined with riding coordinates:
 C14(H14), C46(H46), C52(H52), C56(H56), C62(H62), C68(H68), C78(H78),
 C96(H96), C67(H67)
3.b Secondary CH2 refined with riding coordinates:
 C99(H99A,H99B)
3.c Aromatic/amide H refined with riding coordinates:
 N1(H1), N4(H4), N6(H6), N8(H8), N10(H10), N12(H12), N14(H14A), N16(H16),
 C84(H84), C42(H42), N26(H26), C32(H32), C31(H31), C24(H24), C12(H12A),
 C25(H25), C5(H5), C41(H41), C57(H57), C40(H40), C35(H35), C94(H94), C22(H22),
 C86(H86), C36(H36), C72(H72), C48(H48), C11(H11), C66(H66), C69(H69), C89(H89),
  C83(H83), C53(H53), C7(H7), C47(H47), C95(H95), C79(H79), C90(H90), C29(H29),
 C50(H50), C59(H59), C19(H19), C2(H2), C33(H33), C82(H82), C37(H37), C110(H110),
  C87(H87), C21(H21), C65(H65), C112(H112), C108(H108), C45(H45), C55(H55),
 C109(H109), C27(H27), C23(H23), C91(H91), C13(H13), C49(H49), C39(H39),
 C76(H76), C101(H101), C93(H93), C97(H97), C61(H61), C81(H81), C103(H103),
 C51(H51), C43(H43), C100(H100), C85(H85), C105(H105)
3.d Fitted pentagon refined as free rotating group:
 N20(N27,C84,C20,C42), N2(C32,C26,C31,N11), N17(C24,C4,C12,N25), N9(N13,C25,
 C58,C5), C28(C41,N23,N18,C57), C44(C36,N5,N24,C72), C48(N22,N7,C11,C17),
 C29(N3,N19,C50,C30), C37(C77,C110,N15,N21)
3.e Fitted hexagon refined as free rotating group:
 C40(C35,C94,C22,C92,C86), C66(C69,C89,C74,C83,C53), C7(C71,C47,C95,C79,C90),
 C59(C19,C2,C33,C63,C82), C87(C21,C65,C70,C112,C108), C45(C55,C109,C27,C80,C23),
  C91(C13,C49,C39,C76,C106), C101(C93,C97,C61,C34,C81), C103(C51,C43,C104,C100,
 C85)
3.f Idealised Me refined as rotating group:
 C60(H60A,H60B,H60C), C64(H64A,H64B,H64C), C88(H88A,H88B,H88C), C102(H10A,H10B,
 H10C), C15(H15A,H15B,H15C), C9(H9A,H9B,H9C), C73(H73A,H73B,H73C), C75(H75A,
 H75B,H75C), C3(H3A,H3B,H3C), C107(H10D,H10E,H10F), C111(H11A,H11B,H11C)
3.g Idealised tetrahedral OH refined as rotating group:
 O9(H9), O5(H5A)
;
_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 3.788
_oxdiff_exptl_absorpt_empirical_full_min 0.175
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.96439(15) 0.54995(7) 0.29530(4) 0.0238(3) Uani 1 1 d . . . . .
Cu4 Cu 0.62351(15) 0.59200(8) 0.27394(4) 0.0254(3) Uani 1 1 d . . . . .
Cu6 Cu 1.22337(15) 0.56023(8) 0.20607(4) 0.0265(3) Uani 1 1 d . . . . .
Cu8 Cu 0.91982(15) 0.39426(8) 0.26260(4) 0.0250(3) Uani 1 1 d . . . . .
Cu9 Cu 0.87723(15) 0.51520(7) 0.19888(4) 0.0244(3) Uani 1 1 d . . . . .
Cu5 Cu 0.61959(15) 0.43451(8) 0.30315(4) 0.0257(3) Uani 1 1 d . . . . .
Cu3 Cu 1.30376(16) 0.49386(7) 0.29621(5) 0.0261(3) Uani 1 1 d . . . . .
Cu7 Cu 0.54097(15) 0.46729(7) 0.20910(4) 0.0250(3) Uani 1 1 d . . . . .
Cu2 Cu 1.21354(15) 0.39992(8) 0.21661(4) 0.0256(3) Uani 1 1 d . . . . .
O1 O 0.9161(9) 0.4170(4) 0.4528(2) 0.0348(17) Uani 1 1 d . . . . .
O4 O 1.1828(8) 0.8133(4) 0.2949(2) 0.0297(15) Uani 1 1 d . . . . .
O6 O 0.3991(7) 0.1618(4) 0.2547(2) 0.0271(14) Uani 1 1 d . . . . .
O8 O 0.8950(8) 0.4018(4) 0.0520(2) 0.0287(14) Uani 1 1 d . . . . .
O10 O 0.3586(8) 0.6898(4) 0.0948(2) 0.0320(16) Uani 1 1 d . . . . .
O11 O 0.6142(8) 0.2317(4) 0.1282(2) 0.0289(14) Uani 1 1 d . . . . .
O3 O 0.7644(8) 0.8065(4) 0.1842(2) 0.0317(16) Uani 1 1 d . . . . .
O7 O 0.6481(7) 0.6432(4) 0.4516(2) 0.0284(14) Uani 1 1 d . . . . .
O2 O 1.1730(8) 0.2371(4) 0.3800(2) 0.0309(15) Uani 1 1 d . . . . .
N1 N 0.9694(10) 0.5073(4) 0.0364(3) 0.0319(19) Uani 1 1 d . . . . .
H1 H 1.026828 0.542387 0.044301 0.038 Uiso 1 1 calc R U . . .
N4 N 0.9263(9) 0.8372(4) 0.2385(2) 0.0231(16) Uani 1 1 d . . . . .
H4 H 1.004030 0.824987 0.255731 0.028 Uiso 1 1 calc R U . . .
N6 N 0.4657(9) 0.1680(4) 0.1916(2) 0.0249(16) Uani 1 1 d . . . . .
H6 H 0.518539 0.189893 0.175341 0.030 Uiso 1 1 calc R U . . .
O9 O 0.3625(9) 0.6599(4) 0.4172(2) 0.0380(18) Uani 1 1 d . . . . .
H9 H 0.454783 0.660099 0.424060 0.057 Uiso 1 1 calc R U . . .
N8 N 0.7653(9) 0.5420(4) 0.4675(2) 0.0254(16) Uani 1 1 d . . . . .
H8 H 0.825255 0.511156 0.459288 0.030 Uiso 1 1 calc R U . . .
N10 N 1.2955(9) 0.7755(4) 0.3550(2) 0.0244(16) Uani 1 1 d . . . . .
H10 H 1.352350 0.744183 0.368242 0.029 Uiso 1 1 calc R U . . .
C1 C 0.9679(11) 0.4538(5) 0.0613(3) 0.028(2) Uani 1 1 d . . . . .
N12 N 1.0205(9) 0.3182(4) 0.4339(3) 0.0281(17) Uani 1 1 d . . . . .
H12 H 1.081159 0.300555 0.418105 0.034 Uiso 1 1 calc R U . . .
N14 N 1.2534(9) 0.1724(4) 0.3308(3) 0.0252(16) Uani 1 1 d . . . . .
H14A H 1.310942 0.170729 0.311527 0.030 Uiso 1 1 calc R U . . .
N16 N 0.5191(9) 0.7663(4) 0.1273(2) 0.0287(18) Uani 1 1 d . . . . .
H16 H 0.595964 0.772558 0.146006 0.034 Uiso 1 1 calc R U . . .
O5 O 0.0921(10) 0.6442(4) 0.0579(3) 0.052(2) Uani 1 1 d . . . . .
H5A H 0.160833 0.653019 0.076695 0.078 Uiso 1 1 calc R U . . .
N20 N 1.1677(7) 0.5065(3) 0.16138(15) 0.0255(16) Uani 1 1 d G . . . .
N27 N 1.1713(7) 0.4341(3) 0.16504(14) 0.0283(17) Uani 1 1 d G . . . .
C84 C 1.1027(8) 0.4060(2) 0.12774(18) 0.028(2) Uani 1 1 d G . . . .
H84 H 1.089807 0.358706 0.121711 0.033 Uiso 1 1 calc R U . . .
C20 C 1.0568(7) 0.4610(3) 0.10103(14) 0.0268(19) Uani 1 1 d G . . . .
C42 C 1.0969(7) 0.5231(2) 0.12182(18) 0.0252(19) Uani 1 1 d G . . . .
H42 H 1.079539 0.567838 0.111135 0.030 Uiso 1 1 calc R U . . .
C6 C 0.6898(10) 0.2792(5) 0.1187(3) 0.0216(17) Uani 1 1 d . . . . .
C8 C 0.4541(10) 0.7052(5) 0.1236(3) 0.0250(19) Uani 1 1 d . . . . .
C10 C 0.8577(11) 0.7904(5) 0.2130(3) 0.0257(19) Uani 1 1 d . . . . .
N26 N 0.7149(9) 0.2912(5) 0.0801(2) 0.0283(17) Uani 1 1 d . . . . .
H26 H 0.780246 0.322452 0.075462 0.034 Uiso 1 1 calc R U . . .
C14 C 0.3910(12) 0.1033(5) 0.1776(3) 0.031(2) Uani 1 1 d . . . . .
H14 H 0.400536 0.070659 0.200981 0.038 Uiso 1 1 calc R U . . .
C16 C 0.9725(11) 0.3826(5) 0.4274(3) 0.027(2) Uani 1 1 d . . . . .
N2 N 0.9857(7) 0.4795(2) 0.33150(15) 0.0207(15) Uani 1 1 d G . . . .
C32 C 1.0020(7) 0.4773(3) 0.37466(15) 0.0241(18) Uani 1 1 d G . . . .
H32 H 1.022755 0.515150 0.392445 0.029 Uiso 1 1 calc R U . . .
C26 C 0.9817(7) 0.4085(3) 0.38656(13) 0.0222(18) Uani 1 1 d G . . . .
C31 C 0.9529(7) 0.3682(2) 0.35076(17) 0.026(2) Uani 1 1 d G . . . .
H31 H 0.935136 0.320368 0.349751 0.032 Uiso 1 1 calc R U . . .
N11 N 0.9553(7) 0.4121(3) 0.31673(12) 0.0254(17) Uani 1 1 d G . . . .
N17 N 0.6583(6) 0.5722(3) 0.32870(13) 0.0231(16) Uani 1 1 d G . . . .
C24 C 0.6845(7) 0.6127(2) 0.36447(17) 0.0221(18) Uani 1 1 d G . . . .
H24 H 0.697003 0.660925 0.365429 0.027 Uiso 1 1 calc R U . . .
C4 C 0.6889(7) 0.5684(3) 0.39855(12) 0.0255(19) Uani 1 1 d G . . . .
C12 C 0.6654(7) 0.5006(3) 0.38384(15) 0.0268(19) Uani 1 1 d G . . . .
H12A H 0.662732 0.460657 0.400044 0.032 Uiso 1 1 calc R U . . .
N25 N 0.6464(7) 0.5029(2) 0.34067(15) 0.0261(17) Uani 1 1 d G . . . .
C18 C 1.2494(9) 0.7676(5) 0.3156(3) 0.0233(18) Uani 1 1 d . . . . .
N9 N 1.3007(7) 0.5853(2) 0.28969(17) 0.0329(19) Uani 1 1 d G . . . .
N13 N 1.2684(7) 0.6156(3) 0.25061(14) 0.0229(15) Uani 1 1 d G . . . .
C25 C 1.2538(7) 0.6872(3) 0.25596(16) 0.0243(19) Uani 1 1 d G . . . .
H25 H 1.232244 0.720021 0.234883 0.029 Uiso 1 1 calc R U . . .
C58 C 1.2772(7) 0.7012(2) 0.29835(18) 0.0242(19) Uani 1 1 d G . . . .
C5 C 1.3062(8) 0.6382(3) 0.31919(13) 0.028(2) Uani 1 1 d G . . . .
H5 H 1.325792 0.632406 0.347847 0.034 Uiso 1 1 calc R U . . .
C28 C 0.4978(8) 0.6567(3) 0.15678(16) 0.027(2) Uani 1 1 d G . . . .
C41 C 0.5482(7) 0.6723(2) 0.19813(18) 0.0224(18) Uani 1 1 d G . . . .
H41 H 0.562656 0.716799 0.209426 0.027 Uiso 1 1 calc R U . . .
N23 N 0.5730(7) 0.6097(3) 0.21963(12) 0.0255(16) Uani 1 1 d G . . . .
N18 N 0.5380(7) 0.5553(2) 0.19157(16) 0.0250(16) Uani 1 1 d G . . . .
C57 C 0.4915(7) 0.5844(3) 0.15273(14) 0.0268(19) Uani 1 1 d G . . . .
H57 H 0.461486 0.559815 0.128316 0.032 Uiso 1 1 calc R U . . .
C38 C 0.4545(10) 0.1940(5) 0.2286(3) 0.0233(18) Uani 1 1 d . . . . .
C40 C 0.8117(7) 0.1265(4) 0.28035(19) 0.044(3) Uani 1 1 d G . . . .
H40 H 0.771230 0.143984 0.254514 0.052 Uiso 1 1 calc R U . . .
C35 C 0.7196(5) 0.0959(5) 0.3053(2) 0.046(3) Uani 1 1 d G . . . .
H35 H 0.616087 0.092367 0.296507 0.055 Uiso 1 1 calc R U . . .
C94 C 0.7788(7) 0.0703(5) 0.3431(2) 0.049(3) Uani 1 1 d G . . . .
H94 H 0.715790 0.049344 0.360148 0.059 Uiso 1 1 calc R U . . .
C22 C 0.9302(7) 0.0754(4) 0.35596(18) 0.038(2) Uani 1 1 d G . . . .
H22 H 0.970637 0.057937 0.381797 0.046 Uiso 1 1 calc R U . . .
C92 C 1.0223(5) 0.1061(4) 0.3310(2) 0.032(2) Uani 1 1 d G . . . .
C86 C 0.9631(7) 0.1316(4) 0.29321(19) 0.035(2) Uani 1 1 d G . . . .
H86 H 1.026081 0.152577 0.276164 0.043 Uiso 1 1 calc R U . . .
C44 C 0.7601(7) 0.3275(3) 0.14853(15) 0.0240(19) Uani 1 1 d G . . . .
C36 C 0.7656(7) 0.3997(3) 0.14409(14) 0.0246(18) Uani 1 1 d G . . . .
H36 H 0.730274 0.424806 0.120246 0.029 Uiso 1 1 calc R U . . .
N5 N 0.8333(7) 0.4276(2) 0.18153(17) 0.0253(16) Uani 1 1 d G . . . .
N24 N 0.8696(6) 0.3728(3) 0.20911(13) 0.0222(15) Uani 1 1 d G . . . .
C72 C 0.8244(7) 0.3109(2) 0.18872(17) 0.0252(19) Uani 1 1 d G . . . .
H72 H 0.835200 0.266247 0.199993 0.030 Uiso 1 1 calc R U . . .
C46 C 0.8747(10) 0.9075(5) 0.2383(3) 0.0267(19) Uani 1 1 d . . . . .
H46 H 0.861795 0.924592 0.209589 0.032 Uiso 1 1 calc R U . . .
C48 C 0.4933(7) 0.3165(3) 0.20539(13) 0.0264(19) Uani 1 1 d G . . . .
H48 H 0.458073 0.311410 0.177276 0.032 Uiso 1 1 calc R U . . .
N22 N 0.5393(7) 0.3786(2) 0.22538(16) 0.0268(17) Uani 1 1 d G . . . .
N7 N 0.5837(6) 0.3638(3) 0.26715(14) 0.0200(15) Uani 1 1 d G . . . .
C11 C 0.5652(7) 0.2926(3) 0.27296(14) 0.0238(18) Uani 1 1 d G . . . .
H11 H 0.586390 0.268647 0.297997 0.029 Uiso 1 1 calc R U . . .
C17 C 0.5093(7) 0.2633(2) 0.23480(18) 0.0234(18) Uani 1 1 d G . . . .
C52 C 0.6352(11) 0.2531(5) 0.0458(3) 0.028(2) Uani 1 1 d . . . . .
H52 H 0.620897 0.205064 0.054803 0.033 Uiso 1 1 calc R U . . .
C54 C 1.2246(11) 0.2323(5) 0.3473(3) 0.0262(19) Uani 1 1 d . . . . .
C56 C 1.2517(11) 0.8367(5) 0.3768(3) 0.028(2) Uani 1 1 d . . . . .
H56 H 1.250909 0.876841 0.358137 0.034 Uiso 1 1 calc R U . . .
C60 C 0.7302(12) 0.2516(6) 0.0119(3) 0.031(2) Uani 1 1 d . . . . .
H60A H 0.755938 0.298503 0.005092 0.046 Uiso 1 1 calc R U . . .
H60B H 0.675460 0.229647 -0.012041 0.046 Uiso 1 1 calc R U . . .
H60C H 0.821149 0.225796 0.020753 0.046 Uiso 1 1 calc R U . . .
C62 C 0.8791(12) 0.5099(6) -0.0033(3) 0.032(2) Uani 1 1 d . . . . .
H62 H 0.873841 0.462364 -0.014567 0.038 Uiso 1 1 calc R U . . .
C64 C 1.2713(12) 0.0490(5) 0.3296(3) 0.035(2) Uani 1 1 d . . . . .
H64A H 1.264099 0.051187 0.299926 0.052 Uiso 1 1 calc R U . . .
H64B H 1.227171 0.006193 0.337606 0.052 Uiso 1 1 calc R U . . .
H64C H 1.375832 0.050824 0.341502 0.052 Uiso 1 1 calc R U . . .
C66 C 0.4514(6) 0.9136(4) 0.2829(2) 0.042(3) Uani 1 1 d G . . . .
H66 H 0.357957 0.914637 0.292682 0.050 Uiso 1 1 calc R U . . .
C69 C 0.5706(8) 0.8801(4) 0.3050(2) 0.047(3) Uani 1 1 d G . . . .
H69 H 0.558655 0.858226 0.329932 0.057 Uiso 1 1 calc R U . . .
C89 C 0.7073(7) 0.8786(4) 0.2907(2) 0.044(3) Uani 1 1 d G . . . .
H89 H 0.788789 0.855701 0.305778 0.053 Uiso 1 1 calc R U . . .
C74 C 0.7248(6) 0.9106(4) 0.2542(2) 0.027(2) Uani 1 1 d G . . . .
C83 C 0.6056(7) 0.9441(4) 0.2321(2) 0.041(3) Uani 1 1 d G . . . .
H83 H 0.617530 0.966000 0.207125 0.050 Uiso 1 1 calc R U . . .
C53 C 0.4689(6) 0.9456(4) 0.2464(3) 0.050(3) Uani 1 1 d G . . . .
H53 H 0.387395 0.968525 0.231278 0.060 Uiso 1 1 calc R U . . .
C68 C 0.4663(11) 0.8225(5) 0.1011(3) 0.0267(19) Uani 1 1 d . . . . .
H68 H 0.448802 0.805508 0.072413 0.032 Uiso 1 1 calc R U . . .
C78 C 0.9743(12) 0.2762(5) 0.4669(3) 0.031(2) Uani 1 1 d . . . . .
H78 H 0.987148 0.303610 0.492553 0.037 Uiso 1 1 calc R U . . .
C88 C 1.3668(12) 0.8499(6) 0.4138(3) 0.035(2) Uani 1 1 d . . . . .
H88A H 1.378936 0.808649 0.430706 0.052 Uiso 1 1 calc R U . . .
H88B H 1.333608 0.887765 0.429712 0.052 Uiso 1 1 calc R U . . .
H88C H 1.461833 0.861773 0.404771 0.052 Uiso 1 1 calc R U . . .
C96 C 1.1893(11) 0.1089(5) 0.3449(3) 0.028(2) Uani 1 1 d . . . . .
H96 H 1.206012 0.108374 0.375319 0.034 Uiso 1 1 calc R U . . .
C98 C 0.7011(10) 0.5877(5) 0.4408(3) 0.0239(18) Uani 1 1 d . . . . .
C102 C 0.4682(12) 0.0725(5) 0.1443(3) 0.033(2) Uani 1 1 d . . . . .
H10A H 0.471398 0.106106 0.122488 0.049 Uiso 1 1 calc R U . . .
H10B H 0.413824 0.031858 0.133294 0.049 Uiso 1 1 calc R U . . .
H10C H 0.569581 0.059496 0.155413 0.049 Uiso 1 1 calc R U . . .
C7 C 0.5422(7) 0.4500(4) 0.4919(2) 0.034(2) Uani 1 1 d G . . . .
H7 H 0.606714 0.429184 0.475253 0.041 Uiso 1 1 calc R U . . .
C71 C 0.5865(6) 0.5089(4) 0.5138(2) 0.033(2) Uani 1 1 d G . . . .
C47 C 0.4921(9) 0.5394(4) 0.5381(2) 0.046(3) Uani 1 1 d G . . . .
H47 H 0.522406 0.579577 0.553066 0.056 Uiso 1 1 calc R U . . .
C95 C 0.3535(8) 0.5111(5) 0.5407(3) 0.060(4) Uani 1 1 d G . . . .
H95 H 0.289049 0.531941 0.557338 0.073 Uiso 1 1 calc R U . . .
C79 C 0.3093(7) 0.4523(5) 0.5188(3) 0.056(4) Uani 1 1 d G . . . .
H79 H 0.214522 0.432927 0.520568 0.067 Uiso 1 1 calc R U . . .
C90 C 0.4036(8) 0.4217(4) 0.4945(2) 0.049(3) Uani 1 1 d G . . . .
H90 H 0.373353 0.381547 0.479526 0.059 Uiso 1 1 calc R U . . .
C29 C 1.2176(8) 0.2947(2) 0.28002(17) 0.0260(19) Uani 1 1 d G . . . .
H29 H 1.186252 0.257285 0.262695 0.031 Uiso 1 1 calc R U . . .
N3 N 1.2397(7) 0.3629(3) 0.26743(12) 0.0247(16) Uani 1 1 d G . . . .
N19 N 1.2864(6) 0.4025(2) 0.30268(16) 0.0237(16) Uani 1 1 d G . . . .
C50 C 1.2932(7) 0.3588(3) 0.33707(12) 0.026(2) Uani 1 1 d G . . . .
H50 H 1.321196 0.371879 0.364608 0.031 Uiso 1 1 calc R U . . .
C30 C 1.2507(8) 0.2922(3) 0.32306(17) 0.0241(19) Uani 1 1 d G . . . .
C59 C 0.8581(7) 0.8776(4) 0.3962(3) 0.048(3) Uani 1 1 d G . . . .
H59 H 0.791378 0.915212 0.393015 0.058 Uiso 1 1 calc R U . . .
C19 C 0.8155(6) 0.8167(4) 0.4128(2) 0.048(3) Uani 1 1 d G . . . .
H19 H 0.719735 0.812552 0.420963 0.057 Uiso 1 1 calc R U . . .
C2 C 0.9132(8) 0.7617(3) 0.4175(2) 0.044(3) Uani 1 1 d G . . . .
H2 H 0.884095 0.720000 0.428815 0.052 Uiso 1 1 calc R U . . .
C33 C 1.0534(7) 0.7677(3) 0.4055(2) 0.039(3) Uani 1 1 d G . . . .
H33 H 1.120100 0.730109 0.408718 0.047 Uiso 1 1 calc R U . . .
C63 C 1.0959(6) 0.8287(3) 0.3889(2) 0.028(2) Uani 1 1 d G . . . .
C82 C 0.9983(8) 0.8836(3) 0.3843(2) 0.037(2) Uani 1 1 d G . . . .
H82 H 1.027387 0.925321 0.372919 0.045 Uiso 1 1 calc R U . . .
C15 C 1.0725(13) 0.2131(6) 0.4730(4) 0.040(3) Uani 1 1 d . . . . .
H15A H 1.067214 0.187858 0.447343 0.060 Uiso 1 1 calc R U . . .
H15B H 1.038302 0.183791 0.493829 0.060 Uiso 1 1 calc R U . . .
H15C H 1.175177 0.227135 0.481795 0.060 Uiso 1 1 calc R U . . .
C67 C 0.7384(11) 0.5420(5) 0.5101(3) 0.029(2) Uani 1 1 d . . . . .
H67 H 0.736199 0.590527 0.519542 0.035 Uiso 1 1 calc R U . . .
C9 C 0.9914(12) 0.9515(5) 0.2634(3) 0.033(2) Uani 1 1 d . . . . .
H9A H 1.001815 0.936751 0.291911 0.049 Uiso 1 1 calc R U . . .
H9B H 0.960625 0.999514 0.261536 0.049 Uiso 1 1 calc R U . . .
H9C H 1.086622 0.946357 0.253009 0.049 Uiso 1 1 calc R U . . .
C73 C 0.9560(13) 0.5544(7) -0.0322(3) 0.042(3) Uani 1 1 d . . . . .
H73A H 0.966405 0.601081 -0.021435 0.063 Uiso 1 1 calc R U . . .
H73B H 0.896414 0.555041 -0.059055 0.063 Uiso 1 1 calc R U . . .
H73C H 1.054314 0.535555 -0.034478 0.063 Uiso 1 1 calc R U . . .
C37 C 0.8882(7) 0.6659(3) 0.19419(12) 0.0234(18) Uani 1 1 d G . . . .
H37 H 0.872174 0.670866 0.165443 0.028 Uiso 1 1 calc R U . . .
C77 C 0.8934(7) 0.7198(2) 0.22304(18) 0.0244(19) Uani 1 1 d G . . . .
C110 C 0.9196(7) 0.6906(3) 0.26253(14) 0.0242(19) Uani 1 1 d G . . . .
H110 H 0.928234 0.714891 0.287529 0.029 Uiso 1 1 calc R U . . .
N15 N 0.9305(7) 0.6186(3) 0.25809(14) 0.0256(17) Uani 1 1 d G . . . .
N21 N 0.9111(7) 0.6034(2) 0.21585(16) 0.0272(17) Uani 1 1 d G . . . .
C75 C 0.5857(12) 0.8781(6) 0.1040(4) 0.039(2) Uani 1 1 d . . . . .
H75A H 0.595306 0.899254 0.130972 0.059 Uiso 1 1 calc R U . . .
H75B H 0.557457 0.912953 0.083145 0.059 Uiso 1 1 calc R U . . .
H75C H 0.680645 0.857649 0.099626 0.059 Uiso 1 1 calc R U . . .
C87 C 0.4302(6) 0.5779(4) -0.0002(2) 0.045(3) Uani 1 1 d G . . . .
H87 H 0.331131 0.593062 0.000111 0.054 Uiso 1 1 calc R U . . .
C21 C 0.5340(9) 0.5854(4) 0.03429(19) 0.052(3) Uani 1 1 d G . . . .
H21 H 0.505884 0.605727 0.058125 0.062 Uiso 1 1 calc R U . . .
C65 C 0.6789(8) 0.5632(4) 0.03387(16) 0.041(3) Uani 1 1 d G . . . .
H65 H 0.749824 0.568299 0.057424 0.049 Uiso 1 1 calc R U . . .
C70 C 0.7200(6) 0.5334(4) -0.00101(19) 0.031(2) Uani 1 1 d G . . . .
C112 C 0.6162(7) 0.5259(4) -0.03547(16) 0.037(2) Uani 1 1 d G . . . .
H112 H 0.644262 0.505541 -0.059306 0.045 Uiso 1 1 calc R U . . .
C108 C 0.4713(7) 0.5481(4) -0.03505(19) 0.044(3) Uani 1 1 d G . . . .
H108 H 0.400321 0.542968 -0.058606 0.053 Uiso 1 1 calc R U . . .
C45 C 0.0305(9) 0.1753(4) 0.1230(3) 0.053(3) Uani 1 1 d G . . . .
H45 H -0.001613 0.209185 0.103180 0.063 Uiso 1 1 calc R U . . .
C55 C -0.0732(6) 0.1357(5) 0.1396(4) 0.072(5) Uani 1 1 d G . . . .
H55 H -0.176079 0.142511 0.131185 0.086 Uiso 1 1 calc R U . . .
C109 C -0.0262(8) 0.0862(5) 0.1685(4) 0.096(8) Uani 1 1 d G . . . .
H109 H -0.097029 0.059142 0.179897 0.115 Uiso 1 1 calc R U . . .
C27 C 0.1244(9) 0.0763(4) 0.1808(3) 0.063(4) Uani 1 1 d G . . . .
H27 H 0.156486 0.042447 0.200605 0.076 Uiso 1 1 calc R U . . .
C80 C 0.2280(6) 0.1159(4) 0.1642(2) 0.033(2) Uani 1 1 d G . . . .
C23 C 0.1811(8) 0.1654(4) 0.1353(2) 0.046(3) Uani 1 1 d G . . . .
H23 H 0.251907 0.192490 0.123889 0.055 Uiso 1 1 calc R U . . .
C91 C 0.7578(8) 0.2312(5) 0.41837(18) 0.047(3) Uani 1 1 d G . . . .
H91 H 0.823439 0.225091 0.398640 0.056 Uiso 1 1 calc R U . . .
C13 C 0.6090(9) 0.2139(5) 0.40908(19) 0.056(4) Uani 1 1 d G . . . .
H13 H 0.572830 0.196007 0.383001 0.067 Uiso 1 1 calc R U . . .
C49 C 0.5130(6) 0.2227(5) 0.4379(3) 0.053(3) Uani 1 1 d G . . . .
H49 H 0.411266 0.210942 0.431592 0.064 Uiso 1 1 calc R U . . .
C39 C 0.5659(7) 0.2489(5) 0.4761(2) 0.051(3) Uani 1 1 d G . . . .
H39 H 0.500310 0.254961 0.495824 0.061 Uiso 1 1 calc R U . . .
C76 C 0.7148(8) 0.2662(5) 0.48539(18) 0.043(3) Uani 1 1 d G . . . .
H76 H 0.750918 0.284046 0.511464 0.051 Uiso 1 1 calc R U . . .
C106 C 0.8107(6) 0.2573(4) 0.4565(2) 0.033(2) Uani 1 1 d G . . . .
C3 C 0.8629(12) 0.5050(6) 0.5364(3) 0.036(2) Uani 1 1 d . . . . .
H3A H 0.864699 0.456961 0.527973 0.054 Uiso 1 1 calc R U . . .
H3B H 0.846452 0.507483 0.564937 0.054 Uiso 1 1 calc R U . . .
H3C H 0.957911 0.526537 0.533187 0.054 Uiso 1 1 calc R U . . .
C99 C 0.3022(14) 0.5950(8) 0.4286(5) 0.054(3) Uani 1 1 d . . . . .
H99A H 0.380774 0.569670 0.446006 0.064 Uiso 1 1 calc R U . . .
H99B H 0.274093 0.567627 0.403646 0.064 Uiso 1 1 calc R U . . .
C101 C 0.3298(11) 0.3812(4) 0.0095(3) 0.062(4) Uani 1 1 d G . . . .
H101 H 0.320628 0.426592 -0.000814 0.075 Uiso 1 1 calc R U . . .
C93 C 0.2037(8) 0.3445(5) 0.0155(3) 0.066(5) Uani 1 1 d G . . . .
H93 H 0.108433 0.364665 0.009217 0.079 Uiso 1 1 calc R U . . .
C97 C 0.2171(6) 0.2781(5) 0.0305(3) 0.064(5) Uani 1 1 d G . . . .
H97 H 0.130929 0.252971 0.034603 0.077 Uiso 1 1 calc R U . . .
C61 C 0.3565(8) 0.2485(4) 0.0397(2) 0.044(3) Uani 1 1 d G . . . .
H61 H 0.365620 0.203203 0.049957 0.053 Uiso 1 1 calc R U . . .
C34 C 0.4825(6) 0.2853(4) 0.0337(2) 0.031(2) Uani 1 1 d G . . . .
C81 C 0.4692(8) 0.3517(4) 0.0186(3) 0.047(3) Uani 1 1 d G . . . .
H81 H 0.555323 0.376823 0.014540 0.056 Uiso 1 1 calc R U . . .
C103 C 0.0513(7) 0.8970(5) 0.1332(2) 0.054(3) Uani 1 1 d G . . . .
H103 H -0.040511 0.912945 0.140260 0.065 Uiso 1 1 calc R U . . .
C51 C 0.1654(9) 0.8790(5) 0.16344(17) 0.054(3) Uani 1 1 d G . . . .
H51 H 0.151522 0.882637 0.191250 0.065 Uiso 1 1 calc R U . . .
C43 C 0.2997(8) 0.8558(5) 0.15304(17) 0.047(3) Uani 1 1 d G . . . .
H43 H 0.377651 0.843451 0.173745 0.057 Uiso 1 1 calc R U . . .
C104 C 0.3199(6) 0.8505(4) 0.1124(2) 0.030(2) Uani 1 1 d G . . . .
C100 C 0.2059(8) 0.8685(4) 0.08207(16) 0.035(2) Uani 1 1 d G . . . .
H100 H 0.219719 0.864879 0.054262 0.042 Uiso 1 1 calc R U . . .
C85 C 0.0715(7) 0.8918(5) 0.0925(2) 0.047(3) Uani 1 1 d G . . . .
H85 H -0.006412 0.904065 0.071766 0.056 Uiso 1 1 calc R U . . .
C105 C -0.0046(15) 0.6986(8) 0.0528(4) 0.052(3) Uani 1 1 d . . . . .
H105 H -0.023759 0.724193 0.028288 0.062 Uiso 1 1 calc R U . . .
C107 C 0.1732(19) 0.6014(8) 0.4502(5) 0.063(4) Uani 1 1 d . . . . .
H10D H 0.089485 0.619757 0.431723 0.094 Uiso 1 1 calc R U . . .
H10E H 0.196634 0.632358 0.473384 0.094 Uiso 1 1 calc R U . . .
H10F H 0.146980 0.556290 0.459971 0.094 Uiso 1 1 calc R U . . .
C111 C -0.076(3) 0.7131(10) 0.0897(6) 0.095(7) Uani 1 1 d . . . . .
H11A H -0.144583 0.751531 0.084267 0.142 Uiso 1 1 calc R U . . .
H11B H 0.000761 0.724739 0.112329 0.142 Uiso 1 1 calc R U . . .
H11C H -0.130077 0.672540 0.096780 0.142 Uiso 1 1 calc R U . . .
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
_geom_angle_publ_flag
N2 Cu1 N15 176.2(3) . . ?
N23 Cu4 N17 175.3(3) . . ?
N20 Cu6 N13 176.8(3) . . ?
N11 Cu8 N24 175.1(3) . . ?
N21 Cu9 N5 177.1(3) . . ?
N25 Cu5 N7 176.5(3) . . ?
N9 Cu3 N19 174.1(3) . . ?
N18 Cu7 N22 178.2(3) . . ?
N3 Cu2 N27 175.1(3) . . ?
C1 N1 H1 118.8 . . ?
C1 N1 C62 122.3(8) . . ?
C62 N1 H1 118.8 . . ?
C10 N4 H4 119.4 . . ?
C10 N4 C46 121.2(8) . . ?
C46 N4 H4 119.4 . . ?
C14 N6 H6 119.3 . . ?
C38 N6 H6 119.3 . . ?
C38 N6 C14 121.5(8) . . ?
C99 O9 H9 109.5 . . ?
C98 N8 H8 119.2 . . ?
C98 N8 C67 121.6(8) . . ?
C67 N8 H8 119.2 . . ?
C18 N10 H10 119.9 . . ?
C18 N10 C56 120.3(8) . . ?
C56 N10 H10 119.9 . . ?
O8 C1 N1 122.9(8) . . ?
O8 C1 C20 121.4(9) . . ?
N1 C1 C20 115.7(8) . . ?
C16 N12 H12 119.2 . . ?
C16 N12 C78 121.6(9) . . ?
C78 N12 H12 119.2 . . ?
C54 N14 H14A 119.9 . . ?
C54 N14 C96 120.2(8) . . ?
C96 N14 H14A 119.9 . . ?
C8 N16 H16 119.3 . . ?
C8 N16 C68 121.4(8) . . ?
C68 N16 H16 119.3 . . ?
C105 O5 H5A 109.5 . . ?
N27 N20 Cu6 120.1(4) . . ?
C42 N20 Cu6 131.2(4) . . ?
C42 N20 N27 108.0 . . ?
N20 N27 Cu2 116.3(4) . . ?
C84 N27 Cu2 133.3(3) . . ?
C84 N27 N20 108.0 . . ?
N27 C84 H84 126.0 . . ?
N27 C84 C20 108.0 . . ?
C20 C84 H84 126.0 . . ?
C84 C20 C1 124.9(6) . . ?
C42 C20 C1 126.7(6) . . ?
C42 C20 C84 108.0 . . ?
N20 C42 C20 108.0 . . ?
N20 C42 H42 126.0 . . ?
C20 C42 H42 126.0 . . ?
O11 C6 N26 123.2(8) . . ?
O11 C6 C44 122.2(8) . . ?
N26 C6 C44 114.6(8) . . ?
O10 C8 N16 123.0(9) . . ?
O10 C8 C28 120.9(8) . . ?
N16 C8 C28 116.1(7) . . ?
O3 C10 N4 122.0(9) . . ?
O3 C10 C77 122.2(8) . . ?
N4 C10 C77 115.7(8) . . ?
C6 N26 H26 119.4 . . ?
C6 N26 C52 121.2(8) . . ?
C52 N26 H26 119.4 . . ?
N6 C14 H14 108.2 . . ?
N6 C14 C102 109.4(8) . . ?
N6 C14 C80 110.1(8) . . ?
C102 C14 H14 108.2 . . ?
C80 C14 H14 108.2 . . ?
C80 C14 C102 112.6(8) . . ?
O1 C16 N12 123.6(9) . . ?
O1 C16 C26 121.5(8) . . ?
N12 C16 C26 114.7(8) . . ?
C32 N2 Cu1 132.5(3) . . ?
N11 N2 Cu1 118.4(3) . . ?
N11 N2 C32 108.0 . . ?
N2 C32 H32 126.0 . . ?
C26 C32 N2 108.0 . . ?
C26 C32 H32 126.0 . . ?
C32 C26 C16 127.8(6) . . ?
C32 C26 C31 108.0 . . ?
C31 C26 C16 123.8(6) . . ?
C26 C31 H31 126.0 . . ?
N11 C31 C26 108.0 . . ?
N11 C31 H31 126.0 . . ?
N2 N11 Cu8 121.4(3) . . ?
C31 N11 Cu8 130.6(3) . . ?
C31 N11 N2 108.0 . . ?
C24 N17 Cu4 133.9(3) . . ?
C24 N17 N25 108.0 . . ?
N25 N17 Cu4 117.8(3) . . ?
N17 C24 H24 126.0 . . ?
N17 C24 C4 108.0 . . ?
C4 C24 H24 126.0 . . ?
C24 C4 C12 108.0 . . ?
C24 C4 C98 127.2(6) . . ?
C12 C4 C98 124.5(6) . . ?
C4 C12 H12A 126.0 . . ?
N25 C12 C4 108.0 . . ?
N25 C12 H12A 126.0 . . ?
N17 N25 Cu5 121.2(3) . . ?
C12 N25 Cu5 130.8(3) . . ?
C12 N25 N17 108.0 . . ?
O4 C18 N10 122.0(9) . . ?
O4 C18 C58 121.8(8) . . ?
N10 C18 C58 116.2(8) . . ?
N13 N9 Cu3 121.5(3) . . ?
N13 N9 C5 108.0 . . ?
C5 N9 Cu3 129.9(4) . . ?
N9 N13 Cu6 119.1(3) . . ?
N9 N13 C25 108.0 . . ?
C25 N13 Cu6 132.0(3) . . ?
N13 C25 H25 126.0 . . ?
C58 C25 N13 108.0 . . ?
C58 C25 H25 126.0 . . ?
C25 C58 C18 123.3(6) . . ?
C5 C58 C18 127.9(6) . . ?
C5 C58 C25 108.0 . . ?
N9 C5 H5 126.0 . . ?
C58 C5 N9 108.0 . . ?
C58 C5 H5 126.0 . . ?
C41 C28 C8 127.3(5) . . ?
C41 C28 C57 108.0 . . ?
C57 C28 C8 124.7(5) . . ?
C28 C41 H41 126.0 . . ?
C28 C41 N23 108.0 . . ?
N23 C41 H41 126.0 . . ?
C41 N23 Cu4 131.2(3) . . ?
C41 N23 N18 108.0 . . ?
N18 N23 Cu4 120.6(3) . . ?
N23 N18 Cu7 120.4(3) . . ?
N23 N18 C57 108.0 . . ?
C57 N18 Cu7 131.3(3) . . ?
C28 C57 N18 108.0 . . ?
C28 C57 H57 126.0 . . ?
N18 C57 H57 126.0 . . ?
O6 C38 N6 122.4(9) . . ?
O6 C38 C17 122.9(8) . . ?
N6 C38 C17 114.7(8) . . ?
C35 C40 H40 120.0 . . ?
C35 C40 C86 120.0 . . ?
C86 C40 H40 120.0 . . ?
C40 C35 H35 120.0 . . ?
C94 C35 C40 120.0 . . ?
C94 C35 H35 120.0 . . ?
C35 C94 H94 120.0 . . ?
C35 C94 C22 120.0 . . ?
C22 C94 H94 120.0 . . ?
C94 C22 H22 120.0 . . ?
C94 C22 C92 120.0 . . ?
C92 C22 H22 120.0 . . ?
C22 C92 C96 119.4(6) . . ?
C86 C92 C22 120.0 . . ?
C86 C92 C96 120.6(6) . . ?
C40 C86 H86 120.0 . . ?
C92 C86 C40 120.0 . . ?
C92 C86 H86 120.0 . . ?
C36 C44 C6 126.4(5) . . ?
C72 C44 C6 125.4(5) . . ?
C72 C44 C36 108.0 . . ?
C44 C36 H36 126.0 . . ?
C44 C36 N5 108.0 . . ?
N5 C36 H36 126.0 . . ?
C36 N5 Cu9 133.3(3) . . ?
N24 N5 Cu9 118.7(3) . . ?
N24 N5 C36 108.0 . . ?
N5 N24 Cu8 117.4(3) . . ?
N5 N24 C72 108.0 . . ?
C72 N24 Cu8 132.8(3) . . ?
C44 C72 N24 108.0 . . ?
C44 C72 H72 126.0 . . ?
N24 C72 H72 126.0 . . ?
N4 C46 H46 108.5 . . ?
N4 C46 C74 109.7(7) . . ?
N4 C46 C9 109.2(8) . . ?
C74 C46 H46 108.5 . . ?
C9 C46 H46 108.5 . . ?
C9 C46 C74 112.2(8) . . ?
N22 C48 H48 126.0 . . ?
N22 C48 C17 108.0 . . ?
C17 C48 H48 126.0 . . ?
C48 N22 Cu7 133.7(3) . . ?
C48 N22 N7 108.0 . . ?
N7 N22 Cu7 118.2(3) . . ?
N22 N7 Cu5 119.1(3) . . ?
C11 N7 Cu5 131.9(3) . . ?
C11 N7 N22 108.0 . . ?
N7 C11 H11 126.0 . . ?
N7 C11 C17 108.0 . . ?
C17 C11 H11 126.0 . . ?
C48 C17 C38 125.8(5) . . ?
C11 C17 C38 125.4(5) . . ?
C11 C17 C48 108.0 . . ?
N26 C52 H52 108.4 . . ?
N26 C52 C60 108.3(8) . . ?
N26 C52 C34 109.4(8) . . ?
C60 C52 H52 108.4 . . ?
C60 C52 C34 113.8(8) . . ?
C34 C52 H52 108.4 . . ?
O2 C54 N14 122.7(9) . . ?
O2 C54 C30 122.0(9) . . ?
N14 C54 C30 115.2(8) . . ?
N10 C56 H56 108.2 . . ?
N10 C56 C88 109.2(8) . . ?
N10 C56 C63 111.4(7) . . ?
C88 C56 H56 108.2 . . ?
C88 C56 C63 111.5(8) . . ?
C63 C56 H56 108.2 . . ?
C52 C60 H60A 109.5 . . ?
C52 C60 H60B 109.5 . . ?
C52 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N1 C62 H62 107.4 . . ?
N1 C62 C73 109.6(8) . . ?
N1 C62 C70 112.8(8) . . ?
C73 C62 H62 107.4 . . ?
C73 C62 C70 112.0(9) . . ?
C70 C62 H62 107.4 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C96 C64 H64A 109.5 . . ?
C96 C64 H64B 109.5 . . ?
C96 C64 H64C 109.5 . . ?
C69 C66 H66 120.0 . . ?
C69 C66 C53 120.0 . . ?
C53 C66 H66 120.0 . . ?
C66 C69 H69 120.0 . . ?
C66 C69 C89 120.0 . . ?
C89 C69 H69 120.0 . . ?
C69 C89 H89 120.0 . . ?
C74 C89 C69 120.0 . . ?
C74 C89 H89 120.0 . . ?
C89 C74 C46 119.6(5) . . ?
C89 C74 C83 120.0 . . ?
C83 C74 C46 120.4(5) . . ?
C74 C83 H83 120.0 . . ?
C53 C83 C74 120.0 . . ?
C53 C83 H83 120.0 . . ?
C66 C53 H53 120.0 . . ?
C83 C53 C66 120.0 . . ?
C83 C53 H53 120.0 . . ?
N16 C68 H68 108.5 . . ?
N16 C68 C75 109.1(8) . . ?
N16 C68 C104 110.8(8) . . ?
C75 C68 H68 108.5 . . ?
C75 C68 C104 111.3(8) . . ?
C104 C68 H68 108.5 . . ?
N12 C78 H78 108.7 . . ?
N12 C78 C15 109.3(8) . . ?
N12 C78 C106 109.5(8) . . ?
C15 C78 H78 108.7 . . ?
C15 C78 C106 111.8(9) . . ?
C106 C78 H78 108.7 . . ?
C56 C88 H88A 109.5 . . ?
C56 C88 H88B 109.5 . . ?
C56 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
N14 C96 C92 110.8(7) . . ?
N14 C96 C64 108.2(8) . . ?
N14 C96 H96 108.3 . . ?
C92 C96 H96 108.3 . . ?
C64 C96 C92 112.7(8) . . ?
C64 C96 H96 108.3 . . ?
O7 C98 N8 122.5(9) . . ?
O7 C98 C4 121.4(8) . . ?
N8 C98 C4 116.1(8) . . ?
C14 C102 H10A 109.5 . . ?
C14 C102 H10B 109.5 . . ?
C14 C102 H10C 109.5 . . ?
H10A C102 H10B 109.5 . . ?
H10A C102 H10C 109.5 . . ?
H10B C102 H10C 109.5 . . ?
C71 C7 H7 120.0 . . ?
C71 C7 C90 120.0 . . ?
C90 C7 H7 120.0 . . ?
C7 C71 C67 120.4(6) . . ?
C47 C71 C7 120.0 . . ?
C47 C71 C67 119.6(6) . . ?
C71 C47 H47 120.0 . . ?
C95 C47 C71 120.0 . . ?
C95 C47 H47 120.0 . . ?
C47 C95 H95 120.0 . . ?
C79 C95 C47 120.0 . . ?
C79 C95 H95 120.0 . . ?
C95 C79 H79 120.0 . . ?
C95 C79 C90 120.0 . . ?
C90 C79 H79 120.0 . . ?
C7 C90 H90 120.0 . . ?
C79 C90 C7 120.0 . . ?
C79 C90 H90 120.0 . . ?
N3 C29 H29 126.0 . . ?
N3 C29 C30 108.0 . . ?
C30 C29 H29 126.0 . . ?
C29 N3 Cu2 129.8(3) . . ?
N19 N3 Cu2 122.2(3) . . ?
N19 N3 C29 108.0 . . ?
N3 N19 Cu3 117.6(3) . . ?
N3 N19 C50 108.0 . . ?
C50 N19 Cu3 134.0(3) . . ?
N19 C50 H50 126.0 . . ?
N19 C50 C30 108.0 . . ?
C30 C50 H50 126.0 . . ?
C29 C30 C54 123.6(5) . . ?
C29 C30 C50 108.0 . . ?
C50 C30 C54 127.9(6) . . ?
C19 C59 H59 120.0 . . ?
C19 C59 C82 120.0 . . ?
C82 C59 H59 120.0 . . ?
C59 C19 H19 120.0 . . ?
C2 C19 C59 120.0 . . ?
C2 C19 H19 120.0 . . ?
C19 C2 H2 120.0 . . ?
C33 C2 C19 120.0 . . ?
C33 C2 H2 120.0 . . ?
C2 C33 H33 120.0 . . ?
C2 C33 C63 120.0 . . ?
C63 C33 H33 120.0 . . ?
C33 C63 C56 120.5(6) . . ?
C33 C63 C82 120.0 . . ?
C82 C63 C56 119.5(6) . . ?
C59 C82 H82 120.0 . . ?
C63 C82 C59 120.0 . . ?
C63 C82 H82 120.0 . . ?
C78 C15 H15A 109.5 . . ?
C78 C15 H15B 109.5 . . ?
C78 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N8 C67 C71 110.0(7) . . ?
N8 C67 H67 108.5 . . ?
N8 C67 C3 110.3(8) . . ?
C71 C67 H67 108.5 . . ?
C3 C67 C71 111.1(8) . . ?
C3 C67 H67 108.5 . . ?
C46 C9 H9A 109.5 . . ?
C46 C9 H9B 109.5 . . ?
C46 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C62 C73 H73A 109.5 . . ?
C62 C73 H73B 109.5 . . ?
C62 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C77 C37 H37 126.0 . . ?
N21 C37 H37 126.0 . . ?
N21 C37 C77 108.0 . . ?
C37 C77 C10 124.6(5) . . ?
C110 C77 C10 126.9(6) . . ?
C110 C77 C37 108.0 . . ?
C77 C110 H110 126.0 . . ?
C77 C110 N15 108.0 . . ?
N15 C110 H110 126.0 . . ?
C110 N15 Cu1 131.9(3) . . ?
N21 N15 Cu1 120.1(3) . . ?
N21 N15 C110 108.0 . . ?
C37 N21 Cu9 130.5(3) . . ?
N15 N21 Cu9 119.7(3) . . ?
N15 N21 C37 108.0 . . ?
C68 C75 H75A 109.5 . . ?
C68 C75 H75B 109.5 . . ?
C68 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C21 C87 H87 120.0 . . ?
C21 C87 C108 120.0 . . ?
C108 C87 H87 120.0 . . ?
C87 C21 H21 120.0 . . ?
C87 C21 C65 120.0 . . ?
C65 C21 H21 120.0 . . ?
C21 C65 H65 120.0 . . ?
C70 C65 C21 120.0 . . ?
C70 C65 H65 120.0 . . ?
C65 C70 C62 121.9(5) . . ?
C65 C70 C112 120.0 . . ?
C112 C70 C62 118.1(5) . . ?
C70 C112 H112 120.0 . . ?
C108 C112 C70 120.0 . . ?
C108 C112 H112 120.0 . . ?
C87 C108 H108 120.0 . . ?
C112 C108 C87 120.0 . . ?
C112 C108 H108 120.0 . . ?
C55 C45 H45 120.0 . . ?
C55 C45 C23 120.0 . . ?
C23 C45 H45 120.0 . . ?
C45 C55 H55 120.0 . . ?
C109 C55 C45 120.0 . . ?
C109 C55 H55 120.0 . . ?
C55 C109 H109 120.0 . . ?
C55 C109 C27 120.0 . . ?
C27 C109 H109 120.0 . . ?
C109 C27 H27 120.0 . . ?
C80 C27 C109 120.0 . . ?
C80 C27 H27 120.0 . . ?
C27 C80 C14 118.9(6) . . ?
C27 C80 C23 120.0 . . ?
C23 C80 C14 121.1(6) . . ?
C45 C23 H23 120.0 . . ?
C80 C23 C45 120.0 . . ?
C80 C23 H23 120.0 . . ?
C13 C91 H91 120.0 . . ?
C13 C91 C106 120.0 . . ?
C106 C91 H91 120.0 . . ?
C91 C13 H13 120.0 . . ?
C49 C13 C91 120.0 . . ?
C49 C13 H13 120.0 . . ?
C13 C49 H49 120.0 . . ?
C13 C49 C39 120.0 . . ?
C39 C49 H49 120.0 . . ?
C49 C39 H39 120.0 . . ?
C49 C39 C76 120.0 . . ?
C76 C39 H39 120.0 . . ?
C39 C76 H76 120.0 . . ?
C39 C76 C106 120.0 . . ?
C106 C76 H76 120.0 . . ?
C91 C106 C78 120.2(6) . . ?
C76 C106 C78 119.8(6) . . ?
C76 C106 C91 120.0 . . ?
C67 C3 H3A 109.5 . . ?
C67 C3 H3B 109.5 . . ?
C67 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O9 C99 H99A 108.7 . . ?
O9 C99 H99B 108.7 . . ?
O9 C99 C107 114.2(12) . . ?
H99A C99 H99B 107.6 . . ?
C107 C99 H99A 108.7 . . ?
C107 C99 H99B 108.7 . . ?
C93 C101 H101 120.0 . . ?
C93 C101 C81 120.0 . . ?
C81 C101 H101 120.0 . . ?
C101 C93 H93 120.0 . . ?
C97 C93 C101 120.0 . . ?
C97 C93 H93 120.0 . . ?
C93 C97 H97 120.0 . . ?
C93 C97 C61 120.0 . . ?
C61 C97 H97 120.0 . . ?
C97 C61 H61 120.0 . . ?
C34 C61 C97 120.0 . . ?
C34 C61 H61 120.0 . . ?
C61 C34 C52 119.2(6) . . ?
C81 C34 C52 120.8(6) . . ?
C81 C34 C61 120.0 . . ?
C101 C81 H81 120.0 . . ?
C34 C81 C101 120.0 . . ?
C34 C81 H81 120.0 . . ?
C51 C103 H103 120.0 . . ?
C51 C103 C85 120.0 . . ?
C85 C103 H103 120.0 . . ?
C103 C51 H51 120.0 . . ?
C103 C51 C43 120.0 . . ?
C43 C51 H51 120.0 . . ?
C51 C43 H43 120.0 . . ?
C104 C43 C51 120.0 . . ?
C104 C43 H43 120.0 . . ?
C43 C104 C68 119.7(5) . . ?
C43 C104 C100 120.0 . . ?
C100 C104 C68 120.3(5) . . ?
C104 C100 H100 120.0 . . ?
C104 C100 C85 120.0 . . ?
C85 C100 H100 120.0 . . ?
C103 C85 H85 120.0 . . ?
C100 C85 C103 120.0 . . ?
C100 C85 H85 120.0 . . ?
O5 C105 H105 123.6 . . ?
O5 C105 C111 112.8(14) . . ?
C111 C105 H105 123.6 . . ?
C99 C107 H10D 109.5 . . ?
C99 C107 H10E 109.5 . . ?
C99 C107 H10F 109.5 . . ?
H10D C107 H10E 109.5 . . ?
H10D C107 H10F 109.5 . . ?
H10E C107 H10F 109.5 . . ?
C105 C111 H11A 109.5 . . ?
C105 C111 H11B 109.5 . . ?
C105 C111 H11C 109.5 . . ?
H11A C111 H11B 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
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 N2 1.821(4) . ?
Cu1 N15 1.822(4) . ?
Cu4 N17 1.843(4) . ?
Cu4 N23 1.832(4) . ?
Cu6 N20 1.833(4) . ?
Cu6 N13 1.833(4) . ?
Cu8 N11 1.815(4) . ?
Cu8 N24 1.821(4) . ?
Cu9 N5 1.833(4) . ?
Cu9 N21 1.827(5) . ?
Cu5 N25 1.821(4) . ?
Cu5 N7 1.827(4) . ?
Cu3 N9 1.801(5) . ?
Cu3 N19 1.808(4) . ?
Cu7 N18 1.817(5) . ?
Cu7 N22 1.817(4) . ?
Cu2 N27 1.829(4) . ?
Cu2 N3 1.821(4) . ?
O1 C16 1.243(12) . ?
O4 C18 1.234(12) . ?
O6 C38 1.232(12) . ?
O8 C1 1.230(12) . ?
O10 C8 1.240(11) . ?
O11 C6 1.221(11) . ?
O3 C10 1.231(11) . ?
O7 C98 1.259(12) . ?
O2 C54 1.244(12) . ?
N1 H1 0.8800 . ?
N1 C1 1.335(13) . ?
N1 C62 1.458(11) . ?
N4 H4 0.8800 . ?
N4 C10 1.341(12) . ?
N4 C46 1.454(13) . ?
N6 H6 0.8800 . ?
N6 C14 1.481(13) . ?
N6 C38 1.344(12) . ?
O9 H9 0.8400 . ?
O9 C99 1.451(17) . ?
N8 H8 0.8800 . ?
N8 C98 1.337(12) . ?
N8 C67 1.465(12) . ?
N10 H10 0.8800 . ?
N10 C18 1.329(12) . ?
N10 C56 1.480(12) . ?
C1 C20 1.458(10) . ?
N12 H12 0.8800 . ?
N12 C16 1.342(13) . ?
N12 C78 1.473(12) . ?
N14 H14A 0.8800 . ?
N14 C54 1.334(13) . ?
N14 C96 1.474(12) . ?
N16 H16 0.8800 . ?
N16 C8 1.332(13) . ?
N16 C68 1.442(12) . ?
O5 H5A 0.8400 . ?
O5 C105 1.376(17) . ?
N20 N27 1.4200 . ?
N20 C42 1.4200 . ?
N27 C84 1.4200 . ?
C84 H84 0.9500 . ?
C84 C20 1.4200 . ?
C20 C42 1.4200 . ?
C42 H42 0.9500 . ?
C6 N26 1.351(12) . ?
C6 C44 1.453(9) . ?
C8 C28 1.466(10) . ?
C10 C77 1.447(11) . ?
N26 H26 0.8800 . ?
N26 C52 1.469(11) . ?
C14 H14 1.0000 . ?
C14 C102 1.511(14) . ?
C14 C80 1.510(12) . ?
C16 C26 1.458(10) . ?
N2 C32 1.4200 . ?
N2 N11 1.4200 . ?
C32 H32 0.9500 . ?
C32 C26 1.4200 . ?
C26 C31 1.4200 . ?
C31 H31 0.9500 . ?
C31 N11 1.4200 . ?
N17 C24 1.4200 . ?
N17 N25 1.4200 . ?
C24 H24 0.9500 . ?
C24 C4 1.4200 . ?
C4 C12 1.4200 . ?
C4 C98 1.440(10) . ?
C12 H12A 0.9500 . ?
C12 N25 1.4200 . ?
C18 C58 1.456(10) . ?
N9 N13 1.4200 . ?
N9 C5 1.4200 . ?
N13 C25 1.4200 . ?
C25 H25 0.9500 . ?
C25 C58 1.4200 . ?
C58 C5 1.4200 . ?
C5 H5 0.9500 . ?
C28 C41 1.4200 . ?
C28 C57 1.4200 . ?
C41 H41 0.9500 . ?
C41 N23 1.4200 . ?
N23 N18 1.4200 . ?
N18 C57 1.4200 . ?
C57 H57 0.9500 . ?
C38 C17 1.450(10) . ?
C40 H40 0.9500 . ?
C40 C35 1.3900 . ?
C40 C86 1.3900 . ?
C35 H35 0.9500 . ?
C35 C94 1.3900 . ?
C94 H94 0.9500 . ?
C94 C22 1.3900 . ?
C22 H22 0.9500 . ?
C22 C92 1.3900 . ?
C92 C86 1.3900 . ?
C92 C96 1.529(11) . ?
C86 H86 0.9500 . ?
C44 C36 1.4200 . ?
C44 C72 1.4200 . ?
C36 H36 0.9500 . ?
C36 N5 1.4200 . ?
N5 N24 1.4200 . ?
N24 C72 1.4200 . ?
C72 H72 0.9500 . ?
C46 H46 1.0000 . ?
C46 C74 1.528(11) . ?
C46 C9 1.524(13) . ?
C48 H48 0.9500 . ?
C48 N22 1.4200 . ?
C48 C17 1.4200 . ?
N22 N7 1.4200 . ?
N7 C11 1.4200 . ?
C11 H11 0.9500 . ?
C11 C17 1.4200 . ?
C52 H52 1.0000 . ?
C52 C60 1.506(14) . ?
C52 C34 1.529(11) . ?
C54 C30 1.456(11) . ?
C56 H56 1.0000 . ?
C56 C88 1.525(13) . ?
C56 C63 1.532(11) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C62 H62 1.0000 . ?
C62 C73 1.529(15) . ?
C62 C70 1.531(12) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C64 C96 1.512(14) . ?
C66 H66 0.9500 . ?
C66 C69 1.3900 . ?
C66 C53 1.3900 . ?
C69 H69 0.9500 . ?
C69 C89 1.3900 . ?
C89 H89 0.9500 . ?
C89 C74 1.3900 . ?
C74 C83 1.3900 . ?
C83 H83 0.9500 . ?
C83 C53 1.3900 . ?
C53 H53 0.9500 . ?
C68 H68 1.0000 . ?
C68 C75 1.530(15) . ?
C68 C104 1.532(11) . ?
C78 H78 1.0000 . ?
C78 C15 1.520(15) . ?
C78 C106 1.527(12) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C96 H96 1.0000 . ?
C102 H10A 0.9800 . ?
C102 H10B 0.9800 . ?
C102 H10C 0.9800 . ?
C7 H7 0.9500 . ?
C7 C71 1.3900 . ?
C7 C90 1.3900 . ?
C71 C47 1.3900 . ?
C71 C67 1.547(12) . ?
C47 H47 0.9500 . ?
C47 C95 1.3900 . ?
C95 H95 0.9500 . ?
C95 C79 1.3900 . ?
C79 H79 0.9500 . ?
C79 C90 1.3900 . ?
C90 H90 0.9500 . ?
C29 H29 0.9500 . ?
C29 N3 1.4200 . ?
C29 C30 1.4200 . ?
N3 N19 1.4200 . ?
N19 C50 1.4200 . ?
C50 H50 0.9500 . ?
C50 C30 1.4200 . ?
C59 H59 0.9500 . ?
C59 C19 1.3900 . ?
C59 C82 1.3900 . ?
C19 H19 0.9500 . ?
C19 C2 1.3900 . ?
C2 H2 0.9500 . ?
C2 C33 1.3900 . ?
C33 H33 0.9500 . ?
C33 C63 1.3900 . ?
C63 C82 1.3900 . ?
C82 H82 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C67 H67 1.0000 . ?
C67 C3 1.519(14) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C37 H37 0.9500 . ?
C37 C77 1.4200 . ?
C37 N21 1.4200 . ?
C77 C110 1.4200 . ?
C110 H110 0.9500 . ?
C110 N15 1.4200 . ?
N15 N21 1.4200 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C87 H87 0.9500 . ?
C87 C21 1.3900 . ?
C87 C108 1.3900 . ?
C21 H21 0.9500 . ?
C21 C65 1.3900 . ?
C65 H65 0.9500 . ?
C65 C70 1.3900 . ?
C70 C112 1.3900 . ?
C112 H112 0.9500 . ?
C112 C108 1.3900 . ?
C108 H108 0.9500 . ?
C45 H45 0.9500 . ?
C45 C55 1.3900 . ?
C45 C23 1.3900 . ?
C55 H55 0.9500 . ?
C55 C109 1.3900 . ?
C109 H109 0.9500 . ?
C109 C27 1.3900 . ?
C27 H27 0.9500 . ?
C27 C80 1.3900 . ?
C80 C23 1.3900 . ?
C23 H23 0.9500 . ?
C91 H91 0.9500 . ?
C91 C13 1.3900 . ?
C91 C106 1.3900 . ?
C13 H13 0.9500 . ?
C13 C49 1.3900 . ?
C49 H49 0.9500 . ?
C49 C39 1.3900 . ?
C39 H39 0.9500 . ?
C39 C76 1.3900 . ?
C76 H76 0.9500 . ?
C76 C106 1.3900 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C99 C107 1.46(2) . ?
C101 H101 0.9500 . ?
C101 C93 1.3900 . ?
C101 C81 1.3900 . ?
C93 H93 0.9500 . ?
C93 C97 1.3900 . ?
C97 H97 0.9500 . ?
C97 C61 1.3900 . ?
C61 H61 0.9500 . ?
C61 C34 1.3900 . ?
C34 C81 1.3900 . ?
C81 H81 0.9500 . ?
C103 H103 0.9500 . ?
C103 C51 1.3900 . ?
C103 C85 1.3900 . ?
C51 H51 0.9500 . ?
C51 C43 1.3900 . ?
C43 H43 0.9500 . ?
C43 C104 1.3900 . ?
C104 C100 1.3900 . ?
C100 H100 0.9500 . ?
C100 C85 1.3900 . ?
C85 H85 0.9500 . ?
C105 H105 0.9500 . ?
C105 C111 1.49(2) . ?
C107 H10D 0.9800 . ?
C107 H10E 0.9800 . ?
C107 H10F 0.9800 . ?
C111 H11A 0.9800 . ?
C111 H11B 0.9800 . ?
C111 H11C 0.9800 . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.95(4)
2 0.05(4)
