#------------------------------------------------------------------------------
#$Date: 2022-05-16 08:31:14 +0300 (Mon, 16 May 2022) $
#$Revision: 275434 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/02/1560209.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_1560209
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           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-10-30
_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                 104.3380(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.40930(10)
_cell_length_b                   28.89370(10)
_cell_length_c                   17.71090(10)
_cell_measurement_reflns_used    77908
_cell_measurement_temperature    99.9(2)
_cell_measurement_theta_max      77.5250
_cell_measurement_theta_min      2.9850
_cell_volume                     5656.66(7)
_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      N~2~
_diffrn_ambient_temperature      99.9(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -40.00 -13.00   0.50    0.57    --    0.00 -64.00 131.00   54
  2  ω      7.00  32.00   0.50    0.57    --    0.00  64.00 -92.00   50
  3  ω     27.00  52.00   0.50    2.00    --   82.70 -64.00 131.00   50
  4  ω     89.00 114.00   0.50    2.00    --   82.70  64.00 -92.00   50
  5  ω    -34.00  39.00   0.50    0.57    --    0.00  82.00 -60.00  146
  6  ω     82.00 172.00   0.50    2.00    --   82.70  82.00   0.00  180
  7  ω     56.00 131.00   0.50    2.00    --   82.70  57.00  30.00  150
  8  ω    134.00 160.00   0.50    2.00    --   82.70  57.00  30.00   52
  9  ω     75.00 171.00   0.50    2.00    --   82.70  77.00-120.00  192
 10  ω      8.00 105.00   0.50    2.00    --   82.70 -38.00 120.00  194
 11  ω     61.00 168.00   0.50    2.00    --   82.70  57.00 -30.00  214
 12  ω    -79.00 -52.00   0.50    0.57    --    0.90 -64.00 131.00   54
 13  ω    -27.00  18.00   0.50    0.57    --   -0.90  57.00   0.00   90
 14  ω    -87.00 -48.00   0.50    0.57    --   -0.90 -19.00  90.00   78
 15  ω      3.00  29.00   0.50    0.57    --   -0.90 -82.00 -30.00   52
 16  ω     54.00  80.00   0.50    0.57    --   -0.90  57.00   0.00   52
 17  ω    -88.00 -52.00   0.50    0.57    --   -0.90 -38.00 150.00   72
 18  ω    -35.00  -1.00   0.50    0.57    --   -0.90 -82.00 -30.00   68
 19  ω    -31.00  21.00   0.50    0.57    --   -0.90 -38.00 150.00  104
 20  ω    -42.00   6.00   0.50    0.57    --   -0.90 -19.00  90.00   96
 21  ω    -27.00   2.00   0.50    0.57    --    0.90  82.00 150.00   58
 22  ω     29.00  86.00   0.50    0.57    --    0.90  38.00-120.00  114
 23  ω    -31.00  76.00   0.50    0.57    --    0.90  19.00  60.00  214
 24  ω    -23.00  33.00   0.50    0.57    --    0.90 -19.00 -60.00  112
 25  ω    -18.00  34.00   0.50    0.57    --    0.90  38.00 150.00  104
 26  ω    -87.00 -52.00   0.50    0.57    --    0.90 -19.00 -60.00   70
 27  ω     -4.00  28.00   0.50    0.57    --    0.90 -64.00 131.00   64
 28  ω    -22.00  12.00   0.50    0.57    --    0.90  38.00-120.00   68
 29  ω     80.00 105.00   0.50    2.00    --  105.10  60.00 104.02   50
 30  ω     77.00 103.00   0.50    2.00    --  105.10  66.00-118.84   52
 31  ω     79.00 105.00   0.50    2.00    --  105.10  57.00  90.00   52
 32  ω    134.00 171.00   0.50    2.00    --  105.10  69.00-131.37   74
 33  ω     75.00 101.00   0.50    2.00    --  105.10  71.00  36.16   52
 34  ω     76.00 102.00   0.50    2.00    --  105.10  69.00-131.37   52
 35  ω    136.00 183.00   0.50    2.00    --  105.10  66.00-159.88   94
 36  ω     79.00 105.00   0.50    2.00    --  105.10  57.00 179.42   52
 37  ω     76.00 102.00   0.50    2.00    --  105.10  68.00-175.20   52
 38  ω     83.00 193.00   0.50    2.00    --  105.10  38.00 120.00  220
 39  ω     77.00 103.00   0.50    2.00    --  105.10  67.00 102.79   52
 40  ω     75.00 102.00   0.50    2.00    --  105.10  72.00 -41.47   54
 41  ω     79.00 105.00   0.50    2.00    --  105.10  58.00  81.01   52
 42  ω     79.00 105.00   0.50    2.00    --  105.10  57.00  30.00   52
 43  ω    157.00 183.00   0.50    2.00    --  105.10  61.00 126.01   52
 44  ω     73.00  99.00   0.50    2.00    --  105.10  75.00-124.14   52
 45  ω    148.00 175.00   0.50    2.00    --  105.10  70.00 -81.72   54
 46  ω    118.00 194.00   0.50    2.00    --  105.10  41.00 -54.71  152
 47  ω     75.00 101.00   0.50    2.00    --  105.10  70.00 -81.72   52
 48  ω     19.00  44.00   0.50    2.00    --  105.10 -82.00-150.00   50
 49  ω     82.00 108.00   0.50    2.00    --  105.10  38.00  90.00   52
 50  ω     82.00 114.00   0.50    2.00    --  105.10  41.00 -54.71   64
 51  ω     77.00 103.00   0.50    2.00    --  105.10  66.00-159.88   52
 52  ω     17.00 135.00   0.50    2.00    --  105.10 -82.00  30.00  236
 53  ω     81.00 107.00   0.50    2.00    --  105.10  47.00  59.01   52
 54  ω    136.00 189.00   0.50    2.00    --  105.10  47.00  59.01  106
 55  ω     79.00 114.00   0.50    2.00    --  105.10  57.00-120.00   70
 56  ω     78.00 104.00   0.50    2.00    --  105.10  62.00 163.79   52
 57  ω     78.00 126.00   0.50    2.00    --  105.10  62.00-161.72   96
 58  ω     79.00 106.00   0.50    2.00    --  105.10  66.00 171.32   54
 59  ω     82.00 193.00   0.50    2.00    --  105.10  38.00-180.00  222
 60  ω     79.00 105.00   0.50    2.00    --  105.10  57.00 -90.00   52
 61  ω     77.00 115.00   0.50    2.00    --  105.10  77.00 -60.00   76
 62  ω     82.00 109.00   0.50    2.00    --  105.10  82.00  30.00   54
 63  ω     81.00 107.00   0.50    2.00    --  105.10  51.00 -62.72   52
 64  ω     90.00 129.00   0.50    2.00    --  105.10 -82.00   0.00   78
 65  ω     80.00 155.00   0.50    2.00    --  105.10  30.00 -68.66  150
 66  ω     82.00 116.00   0.50    2.00    --  105.10  46.00  95.06   68
 67  ω    137.00 193.00   0.50    2.00    --  105.10  48.00   3.41  112
 68  ω     47.00  80.00   0.50    2.00    --  105.10 -82.00   0.00   66
 69  ω    142.00 171.00   0.50    2.00    --  105.10  67.00 102.79   58
 70  ω     82.00 108.00   0.50    2.00    --  105.10  38.00-120.00   52
 71  ω     82.00 144.00   0.50    2.00    --  105.10  36.00 171.87  124
 72  ω     79.00 104.00   0.50    2.00    --  105.10  60.00-138.44   50
 73  ω     78.00 104.00   0.50    2.00    --  105.10  61.00 158.86   52
 74  ω     76.00 107.00   0.50    2.00    --  105.10  69.00 -23.99   62
 75  ω     89.00 140.00   0.50    2.00    --  105.10 -82.00  90.00  102
 76  ω     81.00 128.00   0.50    2.00    --  105.10  48.00   3.41   94
 77  ω    115.00 141.00   0.50    2.00    --  105.10  38.00 150.00   52
 78  ω     82.00 107.00   0.50    2.00    --  105.10  38.00 150.00   50
 79  ω     74.00 100.00   0.50    2.00    --  105.10  73.00 117.49   52
 80  ω     73.00  98.00   0.50    2.00    --  105.10  75.00-105.91   50
 81  ω     76.00 101.00   0.50    2.00    --  105.10  69.00 -59.46   50
 82  ω    116.00 142.00   0.50    2.00    --  105.10  69.00 -23.99   52
 83  ω     79.00 105.00   0.50    2.00    --  105.10  58.00  50.53   52
 84  ω     76.00 102.00   0.50    2.00    --  105.10  77.00 120.00   52
 85  ω     74.00 100.00   0.50    2.00    --  105.10  76.00  73.92   52
 86  ω    118.00 194.00   0.50    2.00    --  105.10  76.00  73.92  152
 87  ω     78.00 104.00   0.50    2.00    --  105.10  63.00-178.22   52
 88  ω     75.00 102.00   0.50    2.00    --  105.10  71.00-148.75   54
 89  ω     20.00  85.00   0.50    2.00    --  105.10 -82.00  90.00  130
 90  ω     76.00 135.00   0.50    2.00    --  105.10 -82.00 120.00  118
 91  ω     16.00 140.00   0.50    2.00    --  105.10 -82.00 -90.00  248
 92  ω     51.00 134.00   0.50    2.00    --  105.10 -82.00-150.00  166
 93  ω     78.00 104.00   0.50    2.00    --  105.10  61.00 126.01   52
;
_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      0.0652678000
_diffrn_orient_matrix_UB_12      0.0371872000
_diffrn_orient_matrix_UB_13      -0.0367814000
_diffrn_orient_matrix_UB_21      -0.1209451000
_diffrn_orient_matrix_UB_22      0.0132803000
_diffrn_orient_matrix_UB_23      -0.0566013000
_diffrn_orient_matrix_UB_31      -0.0228789000
_diffrn_orient_matrix_UB_32      0.0358236000
_diffrn_orient_matrix_UB_33      0.0592203000
_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  0.0327
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            168102
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.891
_diffrn_reflns_theta_min         2.995
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_exptl_absorpt_coefficient_mu    1.674
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90448
_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 yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.338
_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         3.678
_refine_diff_density_min         -0.751
_refine_diff_density_rms         0.181
_refine_ls_abs_structure_details
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.5
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.226
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1363
_refine_ls_number_reflns         23733
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.226
_refine_ls_R_factor_all          0.1009
_refine_ls_R_factor_gt           0.0990
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2510
_refine_ls_wR_factor_ref         0.2556
_reflns_Friedel_coverage         0.997
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                22477
_reflns_number_total             23733
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc07058k2.cif
_cod_data_source_block           cu-5b-100k
_cod_depositor_comments
;
Adding full bibliography for 1560208--1560210.cif.

2022-05-06
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C126 H132 Cu6 N18'
_cod_original_formula_weight         2279.73
_cod_original_formula_moiety         'C126 H132 Cu6 N18'
_cod_original_formula_units_Z            2
_cod_database_code               1560209
_shelx_shelxl_version_number     2018/3
_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   0.731
_shelx_estimated_absorpt_t_min   0.731
_reflns_odcompleteness_completeness 99.96
_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
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C011(H01A,H01B), C018(H01C,H01D), C01B(H01F,H01G), C01E(H01I,H01J), C022(H02A,
 H02B), C023(H02C,H02D), C028(H02E,H02F), C02F(H02H,H02I), C02G(H02J,H02K),
 C02M(H02Q,H02R), C02Q(H02V,H02W), C02T(H02Z,H), C02X(H2,HC), C02Y(H3,HD),
 C033(H03G,H03H), C036(H03L,H03M), C039(H03N,H03O), C03B(H03Q,H03R), C03H(H03V,
 H03W), C03K(H03Z,HG), C03R(H8,HL), C03S(H9,HM), C03T(H10,HN), C03Z(H16,HS)
2.b Aromatic/amide H refined with riding coordinates:
 C00W(H00W), C010(H010), C012(H012), C014(H014), C017(H017), C01A(H01E),
 C01C(H01H), C01G(H01K), C01K(H01L), C01N(H01N), C01O(H01O), C01P(H01P),
 C01Q(H01Q), C01T(H01T), C01U(H01U), C025(H025), C027(H027), C02B(H02G),
 C02H(H02L), C02I(H02M), C02N(H02S), C02O(H02T), C02P(H02U), C02R(H02X),
 C02S(H02Y), C02W(H1), C02Z(H4), C030(H030), C034(H034), C037(H037), C038(H038),
  C03A(H03P), C03C(H03S), C03D(H03T), C03E(H03U), C03I(H03X), C03L(H03),
 C03O(H6), C03U(H11), C03V(H12), C03W(H13), C040(H040), C041(H041), C042(H042),
 C043(H043), C044(H044), C045(H045), C046(H046)
2.c Idealised Me refined as rotating group:
 C01R(H01M,H01R,H01S), C01W(H01V,H01W,H01X), C02L(H02N,H02O,H02P), C02V(H02,HA,
 HB), C031(H03A,H03B,H03C), C032(H03D,H03E,H03F), C035(H03I,H03J,H03K),
 C03J(H03Y,HE,HF), C03M(H5,HH,HI), C03P(H7,HJ,HK), C03X(H14,HO,HP), C03Y(H15,HQ,
 HR)
;
_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 1.186
_oxdiff_exptl_absorpt_empirical_full_min 0.888
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, 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
Cu01 Cu 0.49885(9) 0.71470(4) 0.38919(6) 0.0413(3) Uani 1 1 d . . . . .
Cu02 Cu 0.47915(9) 0.76899(4) 0.61216(6) 0.0444(3) Uani 1 1 d . . . . .
Cu03 Cu 0.56054(9) 0.62948(4) 0.50723(6) 0.0416(3) Uani 1 1 d . . . . .
Cu04 Cu 0.33847(9) 0.69790(4) 0.51294(6) 0.0396(2) Uani 1 1 d . . . . .
Cu05 Cu 0.64064(10) 0.78416(5) 0.48702(6) 0.0476(3) Uani 1 1 d . . . . .
Cu06 Cu 0.42219(11) 0.85344(4) 0.49229(7) 0.0489(3) Uani 1 1 d . . . . .
N007 N 0.6111(6) 0.7307(2) 0.6142(4) 0.0447(14) Uani 1 1 d . . . . .
N008 N 1.2908(6) 0.6340(2) 0.2954(4) 0.0432(13) Uani 1 1 d . . . . .
N009 N 0.3558(5) 0.8106(2) 0.6160(4) 0.0424(13) Uani 1 1 d . . . . .
N00A N 0.6813(6) 0.7394(3) 0.5626(3) 0.0436(13) Uani 1 1 d . . . . .
N00B N 1.1052(5) 0.6914(2) 0.8948(4) 0.0414(12) Uani 1 1 d . . . . .
N00C N 0.3302(6) 0.8458(3) 0.5641(4) 0.0475(14) Uani 1 1 d . . . . .
C00D C 0.3616(7) 0.5865(3) 0.6560(4) 0.0413(14) Uani 1 1 d . . . . .
N00E N -0.3278(6) 0.8615(3) 0.6906(4) 0.0463(14) Uani 1 1 d . . . . .
N00F N -0.1634(6) 0.8188(2) 0.1010(4) 0.0467(14) Uani 1 1 d . . . . .
N00G N 0.6542(6) 0.6393(2) 0.4360(4) 0.0434(13) Uani 1 1 d . . . . .
N00H N 0.4605(5) 0.6173(2) 0.5739(4) 0.0398(11) Uani 1 1 d . . . . .
N00I N 0.3663(6) 0.6453(2) 0.5752(4) 0.0383(11) Uani 1 1 d . . . . .
C00J C 1.1051(6) 0.7389(3) 0.9065(4) 0.0399(13) Uani 1 1 d . . . . .
N00K N 0.0104(7) 0.4602(2) 0.5295(5) 0.0513(15) Uani 1 1 d . . . . .
N00L N 0.6218(6) 0.6744(3) 0.3830(4) 0.0473(15) Uani 1 1 d . . . . .
N00M N 0.2960(5) 0.7454(2) 0.4398(3) 0.0393(12) Uani 1 1 d . . . . .
C00N C -0.4343(6) 0.8741(3) 0.7807(4) 0.0408(14) Uani 1 1 d . . . . .
C00O C 0.4580(7) 0.5811(3) 0.6219(4) 0.0431(15) Uani 1 1 d . . . . .
N00P N 0.5212(7) 0.8650(3) 0.4254(5) 0.0512(16) Uani 1 1 d . . . . .
C00Q C -0.2803(7) 0.8287(3) 0.1024(4) 0.0425(15) Uani 1 1 d . . . . .
C00R C 1.2224(6) 0.7567(2) 0.9115(4) 0.0351(12) Uani 1 1 d . . . . .
C00S C 0.3062(6) 0.6267(3) 0.6253(4) 0.0409(14) Uani 1 1 d . . . . .
C00T C -0.3495(6) 0.8458(3) 0.7588(4) 0.0406(14) Uani 1 1 d . . . . .
C00U C -0.1877(7) 0.4476(2) 0.4666(5) 0.0457(15) Uani 1 1 d . . . . .
N00V N 0.6170(6) 0.8356(3) 0.4231(4) 0.0488(15) Uani 1 1 d . . . . .
C00W C 1.0098(7) 0.7675(3) 0.9136(4) 0.0448(15) Uani 1 1 d . . . . .
H00W H 0.931319 0.755360 0.910330 0.054 Uiso 1 1 calc R U . . .
N00X N 0.9334(7) 1.0454(2) 0.4233(4) 0.0489(14) Uani 1 1 d . . . . .
C00Y C 1.3666(7) 0.5957(3) 0.3211(4) 0.0480(17) Uani 1 1 d . . . . .
C00Z C -0.1210(8) 0.4574(3) 0.4085(5) 0.0486(16) Uani 1 1 d . . . . .
C010 C 1.4183(7) 0.7130(3) 0.9028(4) 0.0440(15) Uani 1 1 d . . . . .
H010 H 1.469233 0.739471 0.908378 0.053 Uiso 1 1 calc R U . . .
C011 C 0.1099(8) 0.8682(3) 0.6821(5) 0.0473(17) Uani 1 1 d . . . . .
H01A H 0.103867 0.902271 0.676674 0.057 Uiso 1 1 calc R U . . .
H01B H 0.134367 0.860994 0.738495 0.057 Uiso 1 1 calc R U . . .
C012 C 1.2437(7) 0.8040(3) 0.9254(5) 0.0442(15) Uani 1 1 d . . . . .
H012 H 1.322184 0.816575 0.930262 0.053 Uiso 1 1 calc R U . . .
C013 C 1.3119(6) 0.6502(2) 0.2272(4) 0.0385(13) Uani 1 1 d . . . . .
C014 C -0.4692(7) 0.8656(3) 0.8503(5) 0.0516(18) Uani 1 1 d . . . . .
H014 H -0.527389 0.884783 0.865052 0.062 Uiso 1 1 calc R U . . .
C015 C 0.6588(6) 0.6964(3) 0.6613(4) 0.0428(15) Uani 1 1 d . . . . .
C016 C 0.2037(7) 0.7746(3) 0.4220(4) 0.0432(15) Uani 1 1 d . . . . .
C017 C -0.2970(7) 0.8082(3) 0.8050(6) 0.0542(19) Uani 1 1 d . . . . .
H017 H -0.239749 0.788530 0.790170 0.065 Uiso 1 1 calc R U . . .
C018 C 1.0776(7) 0.6259(3) 0.2987(5) 0.052(2) Uani 1 1 d . . . . .
H01C H 1.088842 0.592037 0.304537 0.063 Uiso 1 1 calc R U . . .
H01D H 1.048196 0.632947 0.242493 0.063 Uiso 1 1 calc R U . . .
C019 C 0.2825(7) 0.8142(3) 0.6656(4) 0.0450(15) Uani 1 1 d . . . . .
C01A C 1.3722(11) 0.5663(4) 0.3860(6) 0.069(3) Uani 1 1 d . . . . .
H01E H 1.318661 0.569610 0.419045 0.083 Uiso 1 1 calc R U . . .
C01B C 0.8442(7) 0.6401(3) 0.6746(5) 0.0511(18) Uani 1 1 d . . . . .
H01F H 0.879195 0.627109 0.633256 0.061 Uiso 1 1 calc R U . . .
H01G H 0.792699 0.615782 0.689095 0.061 Uiso 1 1 calc R U . . .
C01C C -0.4557(9) 0.8726(4) 0.1088(5) 0.059(2) Uani 1 1 d . . . . .
H01H H -0.493757 0.901365 0.113202 0.071 Uiso 1 1 calc R U . . .
N01D N 0.3671(5) 0.7530(2) 0.3872(3) 0.0418(12) Uani 1 1 d . . . . .
C01E C -0.0144(8) 0.8473(3) 0.6478(5) 0.052(2) Uani 1 1 d . . . . .
H01I H -0.009140 0.813188 0.653614 0.063 Uiso 1 1 calc R U . . .
H01J H -0.039459 0.854404 0.591452 0.063 Uiso 1 1 calc R U . . .
C01F C -0.1038(7) 0.4503(3) 0.5394(5) 0.0453(15) Uani 1 1 d . . . . .
C01G C 1.4638(7) 0.6690(3) 0.8948(5) 0.0501(17) Uani 1 1 d . . . . .
H01K H 1.547297 0.665064 0.897306 0.060 Uiso 1 1 calc R U . . .
C01H C -0.3492(8) 0.7874(3) 0.0921(4) 0.0442(15) Uani 1 1 d . . . . .
C01I C 1.0476(8) 1.0467(2) 0.4146(5) 0.0460(15) Uani 1 1 d . . . . .
C01J C 0.2066(7) 0.8514(3) 0.6449(4) 0.0442(16) Uani 1 1 d . . . . .
C01K C -0.3336(9) 0.8715(3) 0.1118(5) 0.0538(19) Uani 1 1 d . . . . .
H01L H -0.286741 0.899036 0.119922 0.065 Uiso 1 1 calc R U . . .
C01L C 0.2104(7) 0.8027(3) 0.3576(5) 0.0477(17) Uani 1 1 d . . . . .
C01M C 1.2962(6) 0.7174(2) 0.9023(4) 0.0370(13) Uani 1 1 d . . . . .
C01N C 1.0343(8) 0.8145(3) 0.9256(5) 0.0512(17) Uani 1 1 d . . . . .
H01N H 0.970652 0.834838 0.929463 0.061 Uiso 1 1 calc R U . . .
C01O C 1.0887(7) 1.0558(2) 0.3479(5) 0.0447(15) Uani 1 1 d . . . . .
H01O H 1.032866 1.060590 0.299012 0.054 Uiso 1 1 calc R U . . .
C01P C -0.1540(10) 0.4610(3) 0.3273(6) 0.060(2) Uani 1 1 d . . . . .
H01P H -0.235069 0.455852 0.298690 0.072 Uiso 1 1 calc R U . . .
C01Q C 1.1483(9) 0.8323(3) 0.9320(5) 0.0514(17) Uani 1 1 d . . . . .
H01Q H 1.161966 0.864444 0.941066 0.062 Uiso 1 1 calc R U . . .
C01R C 0.1083(7) 0.7745(3) 0.4671(5) 0.0448(15) Uani 1 1 d . . . . .
H01M H 0.054727 0.747803 0.451208 0.067 Uiso 1 1 calc R U . . .
H01R H 0.060957 0.803076 0.456502 0.067 Uiso 1 1 calc R U . . .
H01S H 0.146861 0.772367 0.522934 0.067 Uiso 1 1 calc R U . . .
C01S C 0.7635(6) 0.6805(3) 0.6401(4) 0.0470(17) Uani 1 1 d . . . . .
C01T C 1.2560(7) 0.6854(3) 0.1788(5) 0.0468(15) Uani 1 1 d . . . . .
H01T H 1.194631 0.703597 0.191982 0.056 Uiso 1 1 calc R U . . .
C01U C 1.3833(6) 0.6667(3) 0.0923(4) 0.0478(17) Uani 1 1 d . . . . .
H01U H 1.406147 0.672378 0.045069 0.057 Uiso 1 1 calc R U . . .
C01V C 0.7680(8) 0.6340(3) 0.3509(5) 0.0515(19) Uani 1 1 d . . . . .
C01W C 0.2946(9) 0.7808(3) 0.7316(5) 0.0544(19) Uani 1 1 d . . . . .
H01V H 0.333844 0.752458 0.719940 0.082 Uiso 1 1 calc R U . . .
H01W H 0.214135 0.773314 0.738590 0.082 Uiso 1 1 calc R U . . .
H01X H 0.343613 0.794751 0.779524 0.082 Uiso 1 1 calc R U . . .
C01X C 0.7429(7) 0.6151(3) 0.4164(5) 0.0454(16) Uani 1 1 d . . . . .
C01Y C 0.2403(8) 0.8713(3) 0.5795(5) 0.0490(18) Uani 1 1 d . . . . .
C01Z C 0.3188(7) 0.7860(3) 0.3404(5) 0.0450(16) Uani 1 1 d . . . . .
C020 C -0.2672(7) 0.7512(3) 0.0834(4) 0.0432(15) Uani 1 1 d . . . . .
C021 C 0.7743(7) 0.7085(3) 0.5798(4) 0.0437(15) Uani 1 1 d . . . . .
C022 C 0.3246(8) 0.5546(3) 0.7136(5) 0.0496(16) Uani 1 1 d . . . . .
H02A H 0.262844 0.570543 0.734806 0.059 Uiso 1 1 calc R U . . .
H02B H 0.395939 0.549124 0.757595 0.059 Uiso 1 1 calc R U . . .
C023 C 0.9841(8) 0.6417(4) 0.3413(6) 0.061(3) Uani 1 1 d . . . . .
H02C H 0.975284 0.675721 0.336849 0.073 Uiso 1 1 calc R U . . .
H02D H 1.013076 0.633924 0.397275 0.073 Uiso 1 1 calc R U . . .
C024 C -0.1528(7) 0.7720(2) 0.0909(4) 0.0401(14) Uani 1 1 d . . . . .
C025 C -0.2605(8) 0.4369(3) 0.6034(5) 0.0526(18) Uani 1 1 d . . . . .
H025 H -0.288426 0.434812 0.649589 0.063 Uiso 1 1 calc R U . . .
C026 C -0.4648(7) 0.9112(3) 0.7239(6) 0.0529(19) Uani 1 1 d . . . . .
C027 C 1.2914(7) 0.6935(3) 0.1105(5) 0.0514(18) Uani 1 1 d . . . . .
H027 H 1.253301 0.717249 0.075986 0.062 Uiso 1 1 calc R U . . .
C028 C 1.1974(8) 0.6499(3) 0.3307(5) 0.053(2) Uani 1 1 d . . . . .
H02E H 1.186501 0.683679 0.322010 0.064 Uiso 1 1 calc R U . . .
H02F H 1.223419 0.644642 0.387672 0.064 Uiso 1 1 calc R U . . .
C029 C 1.4059(6) 0.6233(2) 0.2097(4) 0.0381(13) Uani 1 1 d . . . . .
C02A C -0.3942(7) 0.9019(3) 0.6688(5) 0.0483(17) Uani 1 1 d . . . . .
C02B C 0.8407(10) 1.0267(3) 0.5354(6) 0.057(2) Uani 1 1 d . . . . .
H02G H 0.758657 1.029458 0.506996 0.068 Uiso 1 1 calc R U . . .
C02C C 0.9346(9) 1.0338(2) 0.4991(6) 0.0523(18) Uani 1 1 d . . . . .
C02D C -0.0006(9) 0.4651(3) 0.4485(5) 0.0516(18) Uani 1 1 d . . . . .
C02E C 0.6801(7) 0.8552(3) 0.3771(5) 0.0490(18) Uani 1 1 d . . . . .
C02F C -0.0677(8) 0.8533(3) 0.1086(5) 0.0532(19) Uani 1 1 d . . . . .
H02H H -0.101702 0.881595 0.079848 0.064 Uiso 1 1 calc R U . . .
H02I H -0.004196 0.841193 0.084633 0.064 Uiso 1 1 calc R U . . .
C02G C 0.8595(8) 0.6189(4) 0.3086(6) 0.058(2) Uani 1 1 d . . . . .
H02J H 0.830123 0.626959 0.252790 0.069 Uiso 1 1 calc R U . . .
H02K H 0.868469 0.584876 0.312559 0.069 Uiso 1 1 calc R U . . .
C02H C 1.4409(6) 0.6324(3) 0.1416(4) 0.0444(15) Uani 1 1 d . . . . .
H02L H 1.504273 0.615114 0.129041 0.053 Uiso 1 1 calc R U . . .
C02I C -0.4185(8) 0.8294(4) 0.8960(5) 0.055(2) Uani 1 1 d . . . . .
H02M H -0.441137 0.823445 0.943198 0.066 Uiso 1 1 calc R U . . .
C02J C 1.4403(6) 0.5898(3) 0.2713(5) 0.0448(15) Uani 1 1 d . . . . .
C02K C 1.2210(7) 0.6783(2) 0.8921(4) 0.0392(13) Uani 1 1 d . . . . .
C02L C 0.5999(7) 0.6797(3) 0.7236(5) 0.0485(17) Uani 1 1 d . . . . .
H02N H 0.631718 0.697326 0.771616 0.073 Uiso 1 1 calc R U . . .
H02O H 0.617519 0.646766 0.733537 0.073 Uiso 1 1 calc R U . . .
H02P H 0.512233 0.684232 0.706218 0.073 Uiso 1 1 calc R U . . .
C02M C 0.1308(8) 0.8390(3) 0.3208(5) 0.0508(17) Uani 1 1 d . . . . .
H02Q H 0.179288 0.867069 0.317625 0.061 Uiso 1 1 calc R U . . .
H02R H 0.074453 0.846624 0.353489 0.061 Uiso 1 1 calc R U . . .
C02N C -0.3083(7) 0.4356(3) 0.4624(5) 0.0498(16) Uani 1 1 d . . . . .
H02S H -0.364518 0.430717 0.413667 0.060 Uiso 1 1 calc R U . . .
C02O C -0.0664(9) 0.6980(3) 0.0760(5) 0.0541(19) Uani 1 1 d . . . . .
H02T H 0.001525 0.679410 0.074049 0.065 Uiso 1 1 calc R U . . .
C02P C -0.3430(7) 0.4311(3) 0.5323(6) 0.0538(18) Uani 1 1 d . . . . .
H02U H -0.424725 0.423948 0.530974 0.065 Uiso 1 1 calc R U . . .
C02Q C 0.1204(8) 0.4616(3) 0.5889(6) 0.059(2) Uani 1 1 d . . . . .
H02V H 0.185840 0.448041 0.568293 0.071 Uiso 1 1 calc R U . . .
H02W H 0.111416 0.442304 0.633262 0.071 Uiso 1 1 calc R U . . .
C02R C -0.3332(8) 0.8009(3) 0.8742(6) 0.056(2) Uani 1 1 d . . . . .
H02X H -0.298828 0.775941 0.907247 0.067 Uiso 1 1 calc R U . . .
C02S C -0.0519(8) 0.7461(3) 0.0890(4) 0.0489(16) Uani 1 1 d . . . . .
H02Y H 0.025224 0.760230 0.096399 0.059 Uiso 1 1 calc R U . . .
C02T C -0.1101(7) 0.8655(3) 0.6872(4) 0.0457(16) Uani 1 1 d . . . . .
H02Z H -0.084505 0.858790 0.743759 0.055 Uiso 1 1 calc R U . . .
H H -0.116300 0.899547 0.680764 0.055 Uiso 1 1 calc R U . . .
C02U C 0.6917(7) 0.6716(3) 0.3311(4) 0.0490(18) Uani 1 1 d . . . . .
C02V C 0.3724(7) 0.8030(3) 0.2756(5) 0.0474(17) Uani 1 1 d . . . . .
H02 H 0.459098 0.795964 0.288405 0.071 Uiso 1 1 calc R U . . .
HA H 0.360600 0.836512 0.269616 0.071 Uiso 1 1 calc R U . . .
HB H 0.332268 0.787521 0.226832 0.071 Uiso 1 1 calc R U . . .
C02W C -0.2807(8) 0.7031(3) 0.0682(5) 0.0488(17) Uani 1 1 d . . . . .
H1 H -0.357808 0.688831 0.059876 0.059 Uiso 1 1 calc R U . . .
C02X C -0.2334(8) 0.8439(3) 0.6535(5) 0.056(2) Uani 1 1 d . . . . .
H2 H -0.258332 0.850447 0.596904 0.067 Uiso 1 1 calc R U . . .
HC H -0.226982 0.809947 0.660303 0.067 Uiso 1 1 calc R U . . .
C02Y C 0.9489(7) 0.6503(3) 0.7463(5) 0.0515(17) Uani 1 1 d . . . . .
H3 H 1.001594 0.622730 0.758441 0.062 Uiso 1 1 calc R U . . .
HD H 0.998093 0.676160 0.734052 0.062 Uiso 1 1 calc R U . . .
C02Z C 1.2664(8) 0.6345(3) 0.8822(5) 0.0493(17) Uani 1 1 d . . . . .
H4 H 1.215656 0.608005 0.874960 0.059 Uiso 1 1 calc R U . . .
C030 C 1.5290(8) 0.5557(3) 0.2849(6) 0.057(2) Uani 1 1 d . . . . .
H030 H 1.581656 0.551730 0.251380 0.069 Uiso 1 1 calc R U . . .
C031 C 0.1968(8) 0.6514(3) 0.6410(6) 0.056(2) Uani 1 1 d . . . . .
H03A H 0.129048 0.629672 0.634004 0.083 Uiso 1 1 calc R U . . .
H03B H 0.174079 0.677294 0.604595 0.083 Uiso 1 1 calc R U . . .
H03C H 0.216959 0.663162 0.694604 0.083 Uiso 1 1 calc R U . . .
C032 C 0.8697(8) 0.7093(4) 0.5350(5) 0.055(2) Uani 1 1 d . . . . .
H03D H 0.833262 0.701304 0.480402 0.082 Uiso 1 1 calc R U . . .
H03E H 0.932938 0.686753 0.557385 0.082 Uiso 1 1 calc R U . . .
H03F H 0.905154 0.740304 0.537732 0.082 Uiso 1 1 calc R U . . .
C033 C 1.0026(7) 0.6612(3) 0.8939(5) 0.0488(17) Uani 1 1 d . . . . .
H03G H 0.966556 0.670141 0.937226 0.059 Uiso 1 1 calc R U . . .
H03H H 1.032015 0.629004 0.903233 0.059 Uiso 1 1 calc R U . . .
C034 C 0.0555(12) 0.4815(3) 0.3313(7) 0.071(3) Uani 1 1 d . . . . .
H034 H 0.113303 0.491088 0.303994 0.085 Uiso 1 1 calc R U . . .
C035 C 0.5518(8) 0.5440(3) 0.6332(5) 0.0511(17) Uani 1 1 d . . . . .
H03I H 0.562186 0.530253 0.685024 0.077 Uiso 1 1 calc R U . . .
H03J H 0.628736 0.557390 0.628712 0.077 Uiso 1 1 calc R U . . .
H03K H 0.526101 0.520103 0.593342 0.077 Uiso 1 1 calc R U . . .
C036 C 0.0579(8) 0.8262(3) 0.2394(5) 0.0509(17) Uani 1 1 d . . . . .
H03L H 0.113679 0.813198 0.210029 0.061 Uiso 1 1 calc R U . . .
H03M H -0.000462 0.801678 0.243839 0.061 Uiso 1 1 calc R U . . .
C037 C -0.5259(9) 0.8308(3) 0.0991(5) 0.0552(18) Uani 1 1 d . . . . .
H037 H -0.609327 0.831924 0.098432 0.066 Uiso 1 1 calc R U . . .
C038 C -0.1806(9) 0.6776(3) 0.0658(5) 0.0557(19) Uani 1 1 d . . . . .
H038 H -0.188860 0.645190 0.056992 0.067 Uiso 1 1 calc R U . . .
C039 C 0.9035(7) 0.6630(3) 0.8170(5) 0.0473(16) Uani 1 1 d . . . . .
H03N H 0.837656 0.641402 0.820688 0.057 Uiso 1 1 calc R U . . .
H03O H 0.868969 0.694557 0.809876 0.057 Uiso 1 1 calc R U . . .
C03A C 0.8700(11) 1.0155(3) 0.6133(7) 0.063(2) Uani 1 1 d . . . . .
H03P H 0.806812 1.010553 0.638673 0.076 Uiso 1 1 calc R U . . .
C03B C 0.1575(7) 0.5104(3) 0.6185(5) 0.0500(16) Uani 1 1 d . . . . .
H03Q H 0.168821 0.530005 0.574979 0.060 Uiso 1 1 calc R U . . .
H03R H 0.093079 0.524431 0.639643 0.060 Uiso 1 1 calc R U . . .
C03C C -0.1418(8) 0.4454(3) 0.6100(5) 0.0485(16) Uani 1 1 d . . . . .
H03S H -0.086076 0.447992 0.659447 0.058 Uiso 1 1 calc R U . . .
C03D C 1.3872(9) 0.6310(3) 0.8833(5) 0.0531(19) Uani 1 1 d . . . . .
H03T H 1.419163 0.601469 0.875807 0.064 Uiso 1 1 calc R U . . .
C03E C -0.0643(12) 0.4725(4) 0.2895(7) 0.071(3) Uani 1 1 d . . . . .
H03U H -0.084475 0.474221 0.234182 0.086 Uiso 1 1 calc R U . . .
C03F C 1.1288(9) 1.0387(3) 0.4870(6) 0.059(2) Uani 1 1 d . . . . .
C03G C 1.0569(9) 1.0299(3) 0.5408(6) 0.056(2) Uani 1 1 d . . . . .
C03H C 0.8237(7) 1.0535(3) 0.3590(5) 0.0488(16) Uani 1 1 d . . . . .
H03V H 0.840914 1.078425 0.325002 0.059 Uiso 1 1 calc R U . . .
H03W H 0.757251 1.064183 0.381544 0.059 Uiso 1 1 calc R U . . .
C03I C 1.4590(13) 0.5330(4) 0.3977(7) 0.085(5) Uani 1 1 d . . . . .
H03X H 1.466365 0.512527 0.440698 0.102 Uiso 1 1 calc R U . . .
C03J C 0.1912(9) 0.9121(3) 0.5326(6) 0.059(2) Uani 1 1 d . . . . .
H03Y H 0.155574 0.902539 0.478696 0.088 Uiso 1 1 calc R U . . .
HE H 0.256432 0.934327 0.533680 0.088 Uiso 1 1 calc R U . . .
HF H 0.128894 0.926532 0.554160 0.088 Uiso 1 1 calc R U . . .
C03K C 0.2741(8) 0.5081(3) 0.6815(5) 0.0495(17) Uani 1 1 d . . . . .
H03Z H 0.335684 0.492024 0.660245 0.059 Uiso 1 1 calc R U . . .
HG H 0.260277 0.489053 0.724990 0.059 Uiso 1 1 calc R U . . .
C03L C -0.4725(8) 0.7893(3) 0.0908(5) 0.0535(18) Uani 1 1 d . . . . .
H03 H -0.519169 0.761735 0.084140 0.064 Uiso 1 1 calc R U . . .
C03M C 0.4348(11) 0.9396(4) 0.3684(7) 0.069(3) Uani 1 1 d . . . . .
H5 H 0.358365 0.926784 0.374875 0.104 Uiso 1 1 calc R U . . .
HH H 0.422677 0.952436 0.315837 0.104 Uiso 1 1 calc R U . . .
HI H 0.462377 0.964124 0.406947 0.104 Uiso 1 1 calc R U . . .
C03N C 0.6290(8) 0.8972(3) 0.3497(5) 0.052(2) Uani 1 1 d . . . . .
C03O C 1.5370(10) 0.5276(4) 0.3499(7) 0.068(3) Uani 1 1 d . . . . .
H6 H 1.597387 0.504194 0.361581 0.081 Uiso 1 1 calc R U . . .
C03P C 0.6797(9) 0.7065(4) 0.2675(5) 0.0559(19) Uani 1 1 d . . . . .
H7 H 0.748145 0.728035 0.280443 0.084 Uiso 1 1 calc R U . . .
HJ H 0.603987 0.723718 0.261898 0.084 Uiso 1 1 calc R U . . .
HK H 0.679044 0.690708 0.218466 0.084 Uiso 1 1 calc R U . . .
C03Q C 0.5274(9) 0.9024(3) 0.3800(5) 0.055(2) Uani 1 1 d . . . . .
C03R C 0.7819(9) 1.0108(3) 0.3097(6) 0.0577(19) Uani 1 1 d . . . . .
H8 H 0.850567 0.998243 0.291264 0.069 Uiso 1 1 calc R U . . .
HL H 0.717712 1.019836 0.263350 0.069 Uiso 1 1 calc R U . . .
C03S C -0.0107(8) 0.8659(3) 0.1931(6) 0.0553(19) Uani 1 1 d . . . . .
H9 H 0.045228 0.892254 0.194582 0.066 Uiso 1 1 calc R U . . .
HM H -0.075099 0.876019 0.217995 0.066 Uiso 1 1 calc R U . . .
C03T C 0.6766(9) 0.9316(3) 0.3018(5) 0.055(2) Uani 1 1 d . . . . .
H10 H 0.610005 0.942666 0.258462 0.066 Uiso 1 1 calc R U . . .
HN H 0.738507 0.916859 0.279320 0.066 Uiso 1 1 calc R U . . .
C03U C 0.0899(11) 0.4768(3) 0.4100(8) 0.070(3) Uani 1 1 d . . . . .
H11 H 0.171620 0.481152 0.438056 0.084 Uiso 1 1 calc R U . . .
C03V C 0.9890(11) 1.0112(3) 0.6559(6) 0.067(3) Uani 1 1 d . . . . .
H12 H 1.006072 1.003199 0.709514 0.080 Uiso 1 1 calc R U . . .
C03W C 1.2138(8) 1.0577(3) 0.3545(6) 0.057(2) Uani 1 1 d . . . . .
H13 H 1.243728 1.064438 0.310244 0.069 Uiso 1 1 calc R U . . .
C03X C 0.7985(9) 0.5748(3) 0.4637(6) 0.058(2) Uani 1 1 d . . . . .
H14 H 0.804793 0.548919 0.429157 0.086 Uiso 1 1 calc R U . . .
HO H 0.748010 0.565623 0.498623 0.086 Uiso 1 1 calc R U . . .
HP H 0.879363 0.583196 0.494639 0.086 Uiso 1 1 calc R U . . .
C03Y C 0.7888(10) 0.8323(5) 0.3627(6) 0.069(3) Uani 1 1 d . . . . .
H15 H 0.781489 0.830547 0.306500 0.104 Uiso 1 1 calc R U . . .
HQ H 0.795823 0.801029 0.384719 0.104 Uiso 1 1 calc R U . . .
HR H 0.861006 0.850264 0.387500 0.104 Uiso 1 1 calc R U . . .
C03Z C 0.7333(9) 0.9732(3) 0.3541(6) 0.057(2) Uani 1 1 d . . . . .
H16 H 0.671326 0.986848 0.377859 0.069 Uiso 1 1 calc R U . . .
HS H 0.800195 0.961708 0.396878 0.069 Uiso 1 1 calc R U . . .
C040 C 1.0837(11) 1.0186(3) 0.6206(6) 0.065(2) Uani 1 1 d . . . . .
H040 H 1.165330 1.016032 0.649980 0.077 Uiso 1 1 calc R U . . .
C041 C -0.4716(11) 0.9724(5) 0.6047(8) 0.082(4) Uani 1 1 d . . . . .
H041 H -0.474120 0.994592 0.564705 0.099 Uiso 1 1 calc R U . . .
C042 C -0.3989(9) 0.9309(5) 0.6056(6) 0.075(3) Uani 1 1 d . . . . .
H042 H -0.357987 0.924253 0.566234 0.090 Uiso 1 1 calc R U . . .
C043 C 1.2545(10) 1.0403(5) 0.4919(7) 0.077(3) Uani 1 1 d . . . . .
H043 H 1.311142 1.034998 0.540278 0.093 Uiso 1 1 calc R U . . .
C044 C -0.5360(9) 0.9497(5) 0.7178(9) 0.085(4) Uani 1 1 d . . . . .
H044 H -0.584263 0.954632 0.753775 0.101 Uiso 1 1 calc R U . . .
C045 C -0.5378(12) 0.9812(7) 0.6597(10) 0.101(5) Uani 1 1 d . . . . .
H045 H -0.583718 1.008895 0.656883 0.122 Uiso 1 1 calc R U . . .
C046 C 1.2938(10) 1.0495(5) 0.4269(8) 0.081(4) Uani 1 1 d . . . . .
H046 H 1.378318 1.050366 0.430888 0.098 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'
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
N00L Cu01 Cu05 98.8(2) . . ?
N00L Cu01 N01D 174.9(3) . . ?
N01D Cu01 Cu05 85.9(2) . . ?
N007 Cu02 Cu04 85.12(19) . . ?
N007 Cu02 N009 175.2(3) . . ?
N009 Cu02 Cu04 99.70(19) . . ?
N00G Cu03 N00H 176.5(3) . . ?
N00I Cu04 Cu02 103.39(19) . . ?
N00I Cu04 N00M 171.8(3) . . ?
N00M Cu04 Cu02 84.80(19) . . ?
N00A Cu05 Cu01 87.15(19) . . ?
N00A Cu05 N00V 170.2(3) . . ?
N00V Cu05 Cu01 102.6(2) . . ?
N00C Cu06 N00P 175.3(3) . . ?
N00A N007 Cu02 118.6(6) . . ?
C015 N007 Cu02 131.5(5) . . ?
C015 N007 N00A 109.7(7) . . ?
C00Y N008 C028 124.9(7) . . ?
C013 N008 C00Y 109.1(6) . . ?
C013 N008 C028 125.7(7) . . ?
N00C N009 Cu02 119.8(5) . . ?
N00C N009 C019 108.5(7) . . ?
C019 N009 Cu02 131.7(6) . . ?
N007 N00A Cu05 121.8(6) . . ?
C021 N00A Cu05 131.9(5) . . ?
C021 N00A N007 106.3(7) . . ?
C00J N00B C033 124.2(7) . . ?
C02K N00B C00J 108.2(6) . . ?
C02K N00B C033 127.3(7) . . ?
N009 N00C Cu06 119.5(5) . . ?
C01Y N00C Cu06 131.6(6) . . ?
C01Y N00C N009 108.8(7) . . ?
C00O C00D C022 127.5(7) . . ?
C00S C00D C00O 105.1(7) . . ?
C00S C00D C022 127.4(7) . . ?
C00T N00E C02A 108.5(7) . . ?
C00T N00E C02X 126.0(8) . . ?
C02A N00E C02X 124.7(8) . . ?
C00Q N00F C024 109.0(7) . . ?
C00Q N00F C02F 124.3(7) . . ?
C024 N00F C02F 126.7(8) . . ?
N00L N00G Cu03 118.3(5) . . ?
C01X N00G Cu03 133.5(6) . . ?
C01X N00G N00L 107.5(6) . . ?
N00I N00H Cu03 120.8(5) . . ?
N00I N00H C00O 108.2(6) . . ?
C00O N00H Cu03 130.8(5) . . ?
N00H N00I Cu04 120.0(5) . . ?
N00H N00I C00S 107.9(6) . . ?
C00S N00I Cu04 132.1(6) . . ?
N00B C00J C00R 109.4(6) . . ?
N00B C00J C00W 128.9(7) . . ?
C00W C00J C00R 121.7(7) . . ?
C01F N00K C02D 107.4(7) . . ?
C01F N00K C02Q 126.7(8) . . ?
C02D N00K C02Q 125.8(8) . . ?
N00G N00L Cu01 120.4(5) . . ?
C02U N00L Cu01 131.2(7) . . ?
C02U N00L N00G 108.4(7) . . ?
C016 N00M Cu04 133.4(5) . . ?
C016 N00M N01D 107.6(6) . . ?
N01D N00M Cu04 118.9(5) . . ?
C00T C00N C014 120.5(7) . . ?
C00T C00N C026 107.7(7) . . ?
C014 C00N C026 131.6(8) . . ?
C00D C00O C035 129.9(7) . . ?
N00H C00O C00D 109.2(7) . . ?
N00H C00O C035 120.9(7) . . ?
N00V N00P Cu06 121.0(6) . . ?
C03Q N00P Cu06 130.5(6) . . ?
C03Q N00P N00V 108.1(7) . . ?
N00F C00Q C01H 109.5(7) . . ?
N00F C00Q C01K 129.6(7) . . ?
C01K C00Q C01H 120.9(8) . . ?
C00J C00R C01M 106.1(6) . . ?
C012 C00R C00J 119.1(7) . . ?
C012 C00R C01M 134.8(7) . . ?
C00D C00S C031 130.1(7) . . ?
N00I C00S C00D 109.7(7) . . ?
N00I C00S C031 120.2(7) . . ?
N00E C00T C00N 109.9(7) . . ?
N00E C00T C017 128.9(8) . . ?
C00N C00T C017 121.2(7) . . ?
C01F C00U C00Z 106.3(7) . . ?
C01F C00U C02N 120.0(8) . . ?
C02N C00U C00Z 133.7(8) . . ?
N00P N00V Cu05 117.9(5) . . ?
C02E N00V Cu05 133.9(7) . . ?
C02E N00V N00P 107.8(8) . . ?
C00J C00W H00W 121.3 . . ?
C01N C00W C00J 117.3(7) . . ?
C01N C00W H00W 121.3 . . ?
C01I N00X C02C 109.9(8) . . ?
C01I N00X C03H 124.2(7) . . ?
C02C N00X C03H 125.9(8) . . ?
N008 C00Y C01A 129.4(10) . . ?
C02J C00Y N008 108.3(7) . . ?
C02J C00Y C01A 122.3(10) . . ?
C01P C00Z C00U 133.6(9) . . ?
C01P C00Z C02D 119.3(9) . . ?
C02D C00Z C00U 107.1(7) . . ?
C01G C010 H010 120.7 . . ?
C01G C010 C01M 118.6(7) . . ?
C01M C010 H010 120.7 . . ?
H01A C011 H01B 107.6 . . ?
C01E C011 H01A 108.7 . . ?
C01E C011 H01B 108.7 . . ?
C01J C011 H01A 108.7 . . ?
C01J C011 H01B 108.7 . . ?
C01J C011 C01E 114.2(6) . . ?
C00R C012 H012 120.6 . . ?
C01Q C012 C00R 118.9(7) . . ?
C01Q C012 H012 120.6 . . ?
N008 C013 C01T 130.1(7) . . ?
N008 C013 C029 108.1(6) . . ?
C01T C013 C029 121.8(7) . . ?
C00N C014 H014 120.5 . . ?
C02I C014 C00N 119.0(8) . . ?
C02I C014 H014 120.5 . . ?
N007 C015 C01S 108.6(7) . . ?
N007 C015 C02L 120.8(7) . . ?
C01S C015 C02L 130.5(8) . . ?
N00M C016 C01L 110.9(7) . . ?
N00M C016 C01R 120.7(7) . . ?
C01L C016 C01R 128.4(8) . . ?
C00T C017 H017 121.6 . . ?
C00T C017 C02R 116.8(8) . . ?
C02R C017 H017 121.6 . . ?
H01C C018 H01D 108.0 . . ?
C023 C018 H01C 109.5 . . ?
C023 C018 H01D 109.5 . . ?
C028 C018 H01C 109.5 . . ?
C028 C018 H01D 109.5 . . ?
C028 C018 C023 110.9(6) . . ?
N009 C019 C01J 109.7(7) . . ?
N009 C019 C01W 120.2(8) . . ?
C01J C019 C01W 130.1(7) . . ?
C00Y C01A H01E 122.1 . . ?
C03I C01A C00Y 115.7(12) . . ?
C03I C01A H01E 122.1 . . ?
H01F C01B H01G 107.3 . . ?
C01S C01B H01F 108.1 . . ?
C01S C01B H01G 108.1 . . ?
C01S C01B C02Y 116.9(8) . . ?
C02Y C01B H01F 108.1 . . ?
C02Y C01B H01G 108.1 . . ?
C01K C01C H01H 119.6 . . ?
C01K C01C C037 120.8(9) . . ?
C037 C01C H01H 119.6 . . ?
N00M N01D Cu01 119.7(5) . . ?
C01Z N01D Cu01 131.7(5) . . ?
C01Z N01D N00M 108.4(6) . . ?
C011 C01E H01I 109.1 . . ?
C011 C01E H01J 109.1 . . ?
C011 C01E C02T 112.4(6) . . ?
H01I C01E H01J 107.9 . . ?
C02T C01E H01I 109.1 . . ?
C02T C01E H01J 109.1 . . ?
N00K C01F C00U 110.2(7) . . ?
N00K C01F C03C 129.0(8) . . ?
C00U C01F C03C 120.7(7) . . ?
C010 C01G H01K 120.0 . . ?
C03D C01G C010 120.1(7) . . ?
C03D C01G H01K 120.0 . . ?
C00Q C01H C020 105.8(7) . . ?
C03L C01H C00Q 119.5(8) . . ?
C03L C01H C020 134.7(7) . . ?
N00X C01I C01O 129.5(8) . . ?
N00X C01I C03F 109.2(8) . . ?
C01O C01I C03F 121.3(8) . . ?
C019 C01J C011 128.4(7) . . ?
C019 C01J C01Y 104.7(7) . . ?
C01Y C01J C011 126.9(8) . . ?
C00Q C01K H01L 120.7 . . ?
C01C C01K C00Q 118.5(8) . . ?
C01C C01K H01L 120.7 . . ?
C016 C01L C01Z 101.7(7) . . ?
C016 C01L C02M 129.1(7) . . ?
C01Z C01L C02M 129.2(8) . . ?
C010 C01M C00R 132.8(6) . . ?
C010 C01M C02K 120.3(7) . . ?
C02K C01M C00R 106.9(6) . . ?
C00W C01N H01N 119.1 . . ?
C01Q C01N C00W 121.8(8) . . ?
C01Q C01N H01N 119.1 . . ?
C01I C01O H01O 120.6 . . ?
C01I C01O C03W 118.9(8) . . ?
C03W C01O H01O 120.6 . . ?
C00Z C01P H01P 121.0 . . ?
C03E C01P C00Z 118.0(11) . . ?
C03E C01P H01P 121.0 . . ?
C012 C01Q H01Q 119.4 . . ?
C01N C01Q C012 121.2(8) . . ?
C01N C01Q H01Q 119.4 . . ?
C016 C01R H01M 109.5 . . ?
C016 C01R H01R 109.5 . . ?
C016 C01R H01S 109.5 . . ?
H01M C01R H01R 109.5 . . ?
H01M C01R H01S 109.5 . . ?
H01R C01R H01S 109.5 . . ?
C015 C01S C01B 127.7(8) . . ?
C021 C01S C015 105.1(8) . . ?
C021 C01S C01B 127.2(7) . . ?
C013 C01T H01T 120.8 . . ?
C013 C01T C027 118.5(7) . . ?
C027 C01T H01T 120.8 . . ?
C027 C01U H01U 119.4 . . ?
C02H C01U H01U 119.4 . . ?
C02H C01U C027 121.2(7) . . ?
C01X C01V C02G 128.7(9) . . ?
C01X C01V C02U 106.1(7) . . ?
C02U C01V C02G 125.2(9) . . ?
C019 C01W H01V 109.5 . . ?
C019 C01W H01W 109.5 . . ?
C019 C01W H01X 109.5 . . ?
H01V C01W H01W 109.5 . . ?
H01V C01W H01X 109.5 . . ?
H01W C01W H01X 109.5 . . ?
N00G C01X C01V 109.7(8) . . ?
N00G C01X C03X 120.4(8) . . ?
C01V C01X C03X 129.8(7) . . ?
N00C C01Y C01J 108.3(8) . . ?
N00C C01Y C03J 121.9(7) . . ?
C01J C01Y C03J 129.8(8) . . ?
N01D C01Z C01L 111.4(7) . . ?
N01D C01Z C02V 122.5(7) . . ?
C01L C01Z C02V 126.1(8) . . ?
C024 C020 C01H 106.8(7) . . ?
C024 C020 C02W 119.4(8) . . ?
C02W C020 C01H 133.8(7) . . ?
N00A C021 C01S 110.3(7) . . ?
N00A C021 C032 119.9(8) . . ?
C01S C021 C032 129.8(8) . . ?
C00D C022 H02A 108.4 . . ?
C00D C022 H02B 108.4 . . ?
C00D C022 C03K 115.5(7) . . ?
H02A C022 H02B 107.5 . . ?
C03K C022 H02A 108.4 . . ?
C03K C022 H02B 108.4 . . ?
C018 C023 H02C 109.1 . . ?
C018 C023 H02D 109.1 . . ?
C018 C023 C02G 112.4(7) . . ?
H02C C023 H02D 107.9 . . ?
C02G C023 H02C 109.1 . . ?
C02G C023 H02D 109.1 . . ?
N00F C024 C020 108.8(7) . . ?
N00F C024 C02S 129.7(7) . . ?
C02S C024 C020 121.4(7) . . ?
C02P C025 H025 118.6 . . ?
C03C C025 H025 118.6 . . ?
C03C C025 C02P 122.7(8) . . ?
C02A C026 C00N 104.7(7) . . ?
C044 C026 C00N 133.8(10) . . ?
C044 C026 C02A 121.4(9) . . ?
C01T C027 C01U 120.2(7) . . ?
C01T C027 H027 119.9 . . ?
C01U C027 H027 119.9 . . ?
N008 C028 C018 112.8(6) . . ?
N008 C028 H02E 109.0 . . ?
N008 C028 H02F 109.0 . . ?
C018 C028 H02E 109.0 . . ?
C018 C028 H02F 109.0 . . ?
H02E C028 H02F 107.8 . . ?
C013 C029 C02J 106.4(7) . . ?
C02H C029 C013 118.7(7) . . ?
C02H C029 C02J 134.9(7) . . ?
N00E C02A C026 109.0(7) . . ?
C042 C02A N00E 129.7(10) . . ?
C042 C02A C026 121.3(10) . . ?
C02C C02B H02G 120.9 . . ?
C03A C02B H02G 120.9 . . ?
C03A C02B C02C 118.3(10) . . ?
N00X C02C C02B 131.3(9) . . ?
N00X C02C C03G 107.4(8) . . ?
C02B C02C C03G 121.3(9) . . ?
C00Z C02D N00K 109.0(7) . . ?
C00Z C02D C03U 122.5(10) . . ?
C03U C02D N00K 128.5(10) . . ?
N00V C02E C03N 110.0(8) . . ?
N00V C02E C03Y 121.0(9) . . ?
C03N C02E C03Y 129.1(8) . . ?
N00F C02F H02H 109.1 . . ?
N00F C02F H02I 109.1 . . ?
N00F C02F C03S 112.5(7) . . ?
H02H C02F H02I 107.8 . . ?
C03S C02F H02H 109.1 . . ?
C03S C02F H02I 109.1 . . ?
C01V C02G C023 112.4(7) . . ?
C01V C02G H02J 109.1 . . ?
C01V C02G H02K 109.1 . . ?
C023 C02G H02J 109.1 . . ?
C023 C02G H02K 109.1 . . ?
H02J C02G H02K 107.9 . . ?
C01U C02H C029 119.6(7) . . ?
C01U C02H H02L 120.2 . . ?
C029 C02H H02L 120.2 . . ?
C014 C02I H02M 119.7 . . ?
C014 C02I C02R 120.7(8) . . ?
C02R C02I H02M 119.7 . . ?
C00Y C02J C029 108.0(7) . . ?
C00Y C02J C030 120.9(8) . . ?
C030 C02J C029 131.1(8) . . ?
N00B C02K C01M 109.4(6) . . ?
N00B C02K C02Z 129.7(7) . . ?
C02Z C02K C01M 120.8(7) . . ?
C015 C02L H02N 109.5 . . ?
C015 C02L H02O 109.5 . . ?
C015 C02L H02P 109.5 . . ?
H02N C02L H02O 109.5 . . ?
H02N C02L H02P 109.5 . . ?
H02O C02L H02P 109.5 . . ?
C01L C02M H02Q 109.0 . . ?
C01L C02M H02R 109.0 . . ?
C01L C02M C036 112.8(8) . . ?
H02Q C02M H02R 107.8 . . ?
C036 C02M H02Q 109.0 . . ?
C036 C02M H02R 109.0 . . ?
C00U C02N H02S 121.1 . . ?
C02P C02N C00U 117.8(8) . . ?
C02P C02N H02S 121.1 . . ?
C02S C02O H02T 119.9 . . ?
C038 C02O H02T 119.9 . . ?
C038 C02O C02S 120.1(9) . . ?
C025 C02P C02N 121.2(8) . . ?
C025 C02P H02U 119.4 . . ?
C02N C02P H02U 119.4 . . ?
N00K C02Q H02V 108.9 . . ?
N00K C02Q H02W 108.9 . . ?
N00K C02Q C03B 113.5(8) . . ?
H02V C02Q H02W 107.7 . . ?
C03B C02Q H02V 108.9 . . ?
C03B C02Q H02W 108.9 . . ?
C017 C02R H02X 119.1 . . ?
C02I C02R C017 121.9(8) . . ?
C02I C02R H02X 119.1 . . ?
C024 C02S C02O 118.3(8) . . ?
C024 C02S H02Y 120.8 . . ?
C02O C02S H02Y 120.8 . . ?
C01E C02T H02Z 109.2 . . ?
C01E C02T H 109.2 . . ?
H02Z C02T H 107.9 . . ?
C02X C02T C01E 112.0(6) . . ?
C02X C02T H02Z 109.2 . . ?
C02X C02T H 109.2 . . ?
N00L C02U C01V 108.2(8) . . ?
N00L C02U C03P 120.7(9) . . ?
C01V C02U C03P 131.1(7) . . ?
C01Z C02V H02 109.5 . . ?
C01Z C02V HA 109.5 . . ?
C01Z C02V HB 109.5 . . ?
H02 C02V HA 109.5 . . ?
H02 C02V HB 109.5 . . ?
HA C02V HB 109.5 . . ?
C020 C02W H1 120.6 . . ?
C038 C02W C020 118.9(8) . . ?
C038 C02W H1 120.6 . . ?
N00E C02X C02T 112.9(6) . . ?
N00E C02X H2 109.0 . . ?
N00E C02X HC 109.0 . . ?
C02T C02X H2 109.0 . . ?
C02T C02X HC 109.0 . . ?
H2 C02X HC 107.8 . . ?
C01B C02Y H3 109.2 . . ?
C01B C02Y HD 109.2 . . ?
H3 C02Y HD 107.9 . . ?
C039 C02Y C01B 112.0(7) . . ?
C039 C02Y H3 109.2 . . ?
C039 C02Y HD 109.2 . . ?
C02K C02Z H4 121.1 . . ?
C03D C02Z C02K 117.9(8) . . ?
C03D C02Z H4 121.1 . . ?
C02J C030 H030 121.6 . . ?
C02J C030 C03O 116.9(11) . . ?
C03O C030 H030 121.6 . . ?
C00S C031 H03A 109.5 . . ?
C00S C031 H03B 109.5 . . ?
C00S C031 H03C 109.5 . . ?
H03A C031 H03B 109.5 . . ?
H03A C031 H03C 109.5 . . ?
H03B C031 H03C 109.5 . . ?
C021 C032 H03D 109.5 . . ?
C021 C032 H03E 109.5 . . ?
C021 C032 H03F 109.5 . . ?
H03D C032 H03E 109.5 . . ?
H03D C032 H03F 109.5 . . ?
H03E C032 H03F 109.5 . . ?
N00B C033 H03G 108.8 . . ?
N00B C033 H03H 108.8 . . ?
N00B C033 C039 113.7(6) . . ?
H03G C033 H03H 107.7 . . ?
C039 C033 H03G 108.8 . . ?
C039 C033 H03H 108.8 . . ?
C03E C034 H034 119.4 . . ?
C03U C034 H034 119.4 . . ?
C03U C034 C03E 121.1(10) . . ?
C00O C035 H03I 109.5 . . ?
C00O C035 H03J 109.5 . . ?
C00O C035 H03K 109.5 . . ?
H03I C035 H03J 109.5 . . ?
H03I C035 H03K 109.5 . . ?
H03J C035 H03K 109.5 . . ?
C02M C036 H03L 108.6 . . ?
C02M C036 H03M 108.6 . . ?
H03L C036 H03M 107.6 . . ?
C03S C036 C02M 114.7(8) . . ?
C03S C036 H03L 108.6 . . ?
C03S C036 H03M 108.6 . . ?
C01C C037 H037 120.0 . . ?
C03L C037 C01C 120.0(9) . . ?
C03L C037 H037 120.0 . . ?
C02O C038 H038 119.1 . . ?
C02W C038 C02O 121.7(8) . . ?
C02W C038 H038 119.1 . . ?
C02Y C039 C033 113.4(7) . . ?
C02Y C039 H03N 108.9 . . ?
C02Y C039 H03O 108.9 . . ?
C033 C039 H03N 108.9 . . ?
C033 C039 H03O 108.9 . . ?
H03N C039 H03O 107.7 . . ?
C02B C03A H03P 119.0 . . ?
C02B C03A C03V 121.9(10) . . ?
C03V C03A H03P 119.0 . . ?
C02Q C03B H03Q 109.8 . . ?
C02Q C03B H03R 109.8 . . ?
H03Q C03B H03R 108.3 . . ?
C03K C03B C02Q 109.3(7) . . ?
C03K C03B H03Q 109.8 . . ?
C03K C03B H03R 109.8 . . ?
C01F C03C H03S 121.4 . . ?
C025 C03C C01F 117.3(8) . . ?
C025 C03C H03S 121.4 . . ?
C01G C03D H03T 118.8 . . ?
C02Z C03D C01G 122.3(8) . . ?
C02Z C03D H03T 118.8 . . ?
C01P C03E C034 121.6(11) . . ?
C01P C03E H03U 119.2 . . ?
C034 C03E H03U 119.2 . . ?
C01I C03F C03G 106.3(9) . . ?
C01I C03F C043 118.7(9) . . ?
C043 C03F C03G 135.0(9) . . ?
C02C C03G C03F 107.1(8) . . ?
C040 C03G C02C 119.0(9) . . ?
C040 C03G C03F 133.9(10) . . ?
N00X C03H H03V 108.9 . . ?
N00X C03H H03W 108.9 . . ?
N00X C03H C03R 113.5(7) . . ?
H03V C03H H03W 107.7 . . ?
C03R C03H H03V 108.9 . . ?
C03R C03H H03W 108.9 . . ?
C01A C03I H03X 118.6 . . ?
C01A C03I C03O 122.8(9) . . ?
C03O C03I H03X 118.6 . . ?
C01Y C03J H03Y 109.5 . . ?
C01Y C03J HE 109.5 . . ?
C01Y C03J HF 109.5 . . ?
H03Y C03J HE 109.5 . . ?
H03Y C03J HF 109.5 . . ?
HE C03J HF 109.5 . . ?
C022 C03K H03Z 108.6 . . ?
C022 C03K HG 108.6 . . ?
C03B C03K C022 114.8(7) . . ?
C03B C03K H03Z 108.6 . . ?
C03B C03K HG 108.6 . . ?
H03Z C03K HG 107.5 . . ?
C01H C03L H03 119.9 . . ?
C037 C03L C01H 120.3(8) . . ?
C037 C03L H03 119.9 . . ?
H5 C03M HH 109.5 . . ?
H5 C03M HI 109.5 . . ?
HH C03M HI 109.5 . . ?
C03Q C03M H5 109.5 . . ?
C03Q C03M HH 109.5 . . ?
C03Q C03M HI 109.5 . . ?
C02E C03N C03Q 106.0(8) . . ?
C02E C03N C03T 127.1(8) . . ?
C03Q C03N C03T 126.8(9) . . ?
C030 C03O H6 119.3 . . ?
C03I C03O C030 121.4(10) . . ?
C03I C03O H6 119.3 . . ?
C02U C03P H7 109.5 . . ?
C02U C03P HJ 109.5 . . ?
C02U C03P HK 109.5 . . ?
H7 C03P HJ 109.5 . . ?
H7 C03P HK 109.5 . . ?
HJ C03P HK 109.5 . . ?
N00P C03Q C03M 121.2(7) . . ?
N00P C03Q C03N 108.2(9) . . ?
C03N C03Q C03M 130.7(9) . . ?
C03H C03R H8 109.1 . . ?
C03H C03R HL 109.1 . . ?
C03H C03R C03Z 112.7(8) . . ?
H8 C03R HL 107.8 . . ?
C03Z C03R H8 109.1 . . ?
C03Z C03R HL 109.1 . . ?
C02F C03S H9 109.0 . . ?
C02F C03S HM 109.0 . . ?
C036 C03S C02F 113.0(8) . . ?
C036 C03S H9 109.0 . . ?
C036 C03S HM 109.0 . . ?
H9 C03S HM 107.8 . . ?
C03N C03T H10 109.8 . . ?
C03N C03T HN 109.8 . . ?
C03N C03T C03Z 109.4(7) . . ?
H10 C03T HN 108.2 . . ?
C03Z C03T H10 109.8 . . ?
C03Z C03T HN 109.8 . . ?
C02D C03U H11 121.3 . . ?
C034 C03U C02D 117.4(11) . . ?
C034 C03U H11 121.3 . . ?
C03A C03V H12 119.8 . . ?
C03A C03V C040 120.5(10) . . ?
C040 C03V H12 119.8 . . ?
C01O C03W H13 120.4 . . ?
C01O C03W C046 119.3(9) . . ?
C046 C03W H13 120.4 . . ?
C01X C03X H14 109.5 . . ?
C01X C03X HO 109.5 . . ?
C01X C03X HP 109.5 . . ?
H14 C03X HO 109.5 . . ?
H14 C03X HP 109.5 . . ?
HO C03X HP 109.5 . . ?
C02E C03Y H15 109.5 . . ?
C02E C03Y HQ 109.5 . . ?
C02E C03Y HR 109.5 . . ?
H15 C03Y HQ 109.5 . . ?
H15 C03Y HR 109.5 . . ?
HQ C03Y HR 109.5 . . ?
C03R C03Z C03T 113.3(8) . . ?
C03R C03Z H16 108.9 . . ?
C03R C03Z HS 108.9 . . ?
C03T C03Z H16 108.9 . . ?
C03T C03Z HS 108.9 . . ?
H16 C03Z HS 107.7 . . ?
C03G C040 H040 120.5 . . ?
C03V C040 C03G 119.0(11) . . ?
C03V C040 H040 120.5 . . ?
C042 C041 H041 118.4 . . ?
C045 C041 H041 118.4 . . ?
C045 C041 C042 123.2(11) . . ?
C02A C042 C041 114.5(11) . . ?
C02A C042 H042 122.8 . . ?
C041 C042 H042 122.8 . . ?
C03F C043 H043 120.1 . . ?
C046 C043 C03F 119.7(10) . . ?
C046 C043 H043 120.1 . . ?
C026 C044 H044 120.0 . . ?
C026 C044 C045 119.9(13) . . ?
C045 C044 H044 120.0 . . ?
C041 C045 H045 120.2 . . ?
C044 C045 C041 119.5(15) . . ?
C044 C045 H045 120.2 . . ?
C03W C046 H046 118.9 . . ?
C043 C046 C03W 122.1(10) . . ?
C043 C046 H046 118.9 . . ?
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
Cu01 Cu05 2.8738(14) . ?
Cu01 N00L 1.847(7) . ?
Cu01 N01D 1.859(7) . ?
Cu02 Cu04 2.9133(14) . ?
Cu02 N007 1.861(7) . ?
Cu02 N009 1.864(7) . ?
Cu03 N00G 1.865(6) . ?
Cu03 N00H 1.868(6) . ?
Cu04 N00I 1.858(6) . ?
Cu04 N00M 1.868(7) . ?
Cu05 N00A 1.837(7) . ?
Cu05 N00V 1.848(8) . ?
Cu06 N00C 1.852(7) . ?
Cu06 N00P 1.857(7) . ?
N007 N00A 1.379(8) . ?
N007 C015 1.324(11) . ?
N008 C00Y 1.407(11) . ?
N008 C013 1.371(10) . ?
N008 C028 1.440(10) . ?
N009 N00C 1.354(11) . ?
N009 C019 1.359(9) . ?
N00A C021 1.363(11) . ?
N00B C00J 1.388(10) . ?
N00B C02K 1.386(10) . ?
N00B C033 1.458(9) . ?
N00C C01Y 1.345(11) . ?
C00D C00O 1.388(10) . ?
C00D C00S 1.368(11) . ?
C00D C022 1.511(11) . ?
N00E C00T 1.369(10) . ?
N00E C02A 1.394(12) . ?
N00E C02X 1.483(11) . ?
N00F C00Q 1.371(11) . ?
N00F C024 1.371(10) . ?
N00F C02F 1.461(10) . ?
N00G N00L 1.370(11) . ?
N00G C01X 1.346(10) . ?
N00H N00I 1.349(9) . ?
N00H C00O 1.353(10) . ?
N00I C00S 1.360(9) . ?
C00J C00R 1.414(9) . ?
C00J C00W 1.395(11) . ?
N00K C01F 1.385(11) . ?
N00K C02D 1.416(12) . ?
N00K C02Q 1.425(12) . ?
N00L C02U 1.360(9) . ?
N00M C016 1.325(11) . ?
N00M N01D 1.396(8) . ?
C00N C00T 1.394(11) . ?
C00N C014 1.408(12) . ?
C00N C026 1.451(11) . ?
C00O C035 1.493(12) . ?
N00P N00V 1.392(11) . ?
N00P C03Q 1.360(12) . ?
C00Q C01H 1.414(10) . ?
C00Q C01K 1.406(12) . ?
C00R C012 1.400(10) . ?
C00R C01M 1.445(10) . ?
C00S C031 1.522(10) . ?
C00T C017 1.403(12) . ?
C00U C00Z 1.452(12) . ?
C00U C01F 1.404(11) . ?
C00U C02N 1.403(11) . ?
N00V C02E 1.340(10) . ?
C00W H00W 0.9500 . ?
C00W C01N 1.392(13) . ?
N00X C01I 1.350(11) . ?
N00X C02C 1.381(12) . ?
N00X C03H 1.487(12) . ?
C00Y C01A 1.418(12) . ?
C00Y C02J 1.372(13) . ?
C00Z C01P 1.398(12) . ?
C00Z C02D 1.399(13) . ?
C010 H010 0.9500 . ?
C010 C01G 1.394(12) . ?
C010 C01M 1.397(11) . ?
C011 H01A 0.9900 . ?
C011 H01B 0.9900 . ?
C011 C01E 1.523(11) . ?
C011 C01J 1.499(11) . ?
C012 H012 0.9500 . ?
C012 C01Q 1.388(12) . ?
C013 C01T 1.379(11) . ?
C013 C029 1.420(10) . ?
C014 H014 0.9500 . ?
C014 C02I 1.361(14) . ?
C015 C01S 1.414(10) . ?
C015 C02L 1.506(11) . ?
C016 C01L 1.416(12) . ?
C016 C01R 1.500(10) . ?
C017 H017 0.9500 . ?
C017 C02R 1.402(14) . ?
C018 H01C 0.9900 . ?
C018 H01D 0.9900 . ?
C018 C023 1.520(10) . ?
C018 C028 1.512(10) . ?
C019 C01J 1.371(13) . ?
C019 C01W 1.496(12) . ?
C01A H01E 0.9500 . ?
C01A C03I 1.36(2) . ?
C01B H01F 0.9900 . ?
C01B H01G 0.9900 . ?
C01B C01S 1.517(13) . ?
C01B C02Y 1.542(10) . ?
C01C H01H 0.9500 . ?
C01C C01K 1.381(14) . ?
C01C C037 1.435(14) . ?
N01D C01Z 1.295(11) . ?
C01E H01I 0.9900 . ?
C01E H01J 0.9900 . ?
C01E C02T 1.528(11) . ?
C01F C03C 1.429(12) . ?
C01G H01K 0.9500 . ?
C01G C03D 1.387(13) . ?
C01H C020 1.438(12) . ?
C01H C03L 1.403(12) . ?
C01I C01O 1.399(12) . ?
C01I C03F 1.402(13) . ?
C01J C01Y 1.430(10) . ?
C01K H01L 0.9500 . ?
C01L C01Z 1.429(11) . ?
C01L C02M 1.435(13) . ?
C01M C02K 1.404(9) . ?
C01N H01N 0.9500 . ?
C01N C01Q 1.377(14) . ?
C01O H01O 0.9500 . ?
C01O C03W 1.404(12) . ?
C01P H01P 0.9500 . ?
C01P C03E 1.394(14) . ?
C01Q H01Q 0.9500 . ?
C01R H01M 0.9800 . ?
C01R H01R 0.9800 . ?
C01R H01S 0.9800 . ?
C01S C021 1.369(12) . ?
C01T H01T 0.9500 . ?
C01T C027 1.387(13) . ?
C01U H01U 0.9500 . ?
C01U C027 1.404(13) . ?
C01U C02H 1.375(12) . ?
C01V C01X 1.375(13) . ?
C01V C02G 1.492(10) . ?
C01V C02U 1.383(14) . ?
C01W H01V 0.9800 . ?
C01W H01W 0.9800 . ?
C01W H01X 0.9800 . ?
C01X C03X 1.481(14) . ?
C01Y C03J 1.469(14) . ?
C01Z C02V 1.509(10) . ?
C020 C024 1.415(10) . ?
C020 C02W 1.415(11) . ?
C021 C032 1.497(11) . ?
C022 H02A 0.9900 . ?
C022 H02B 0.9900 . ?
C022 C03K 1.517(11) . ?
C023 H02C 0.9900 . ?
C023 H02D 0.9900 . ?
C023 C02G 1.543(11) . ?
C024 C02S 1.380(12) . ?
C025 H025 0.9500 . ?
C025 C02P 1.383(14) . ?
C025 C03C 1.353(13) . ?
C026 C02A 1.436(13) . ?
C026 C044 1.367(16) . ?
C027 H027 0.9500 . ?
C028 H02E 0.9900 . ?
C028 H02F 0.9900 . ?
C029 C02H 1.387(11) . ?
C029 C02J 1.438(11) . ?
C02A C042 1.389(14) . ?
C02B H02G 0.9500 . ?
C02B C02C 1.394(13) . ?
C02B C03A 1.376(15) . ?
C02C C03G 1.412(14) . ?
C02D C03U 1.412(13) . ?
C02E C03N 1.381(14) . ?
C02E C03Y 1.482(14) . ?
C02F H02H 0.9900 . ?
C02F H02I 0.9900 . ?
C02F C03S 1.520(13) . ?
C02G H02J 0.9900 . ?
C02G H02K 0.9900 . ?
C02H H02L 0.9500 . ?
C02I H02M 0.9500 . ?
C02I C02R 1.400(15) . ?
C02J C030 1.391(12) . ?
C02K C02Z 1.394(10) . ?
C02L H02N 0.9800 . ?
C02L H02O 0.9800 . ?
C02L H02P 0.9800 . ?
C02M H02Q 0.9900 . ?
C02M H02R 0.9900 . ?
C02M C036 1.522(11) . ?
C02N H02S 0.9500 . ?
C02N C02P 1.395(13) . ?
C02O H02T 0.9500 . ?
C02O C02S 1.412(12) . ?
C02O C038 1.401(14) . ?
C02P H02U 0.9500 . ?
C02Q H02V 0.9900 . ?
C02Q H02W 0.9900 . ?
C02Q C03B 1.526(12) . ?
C02R H02X 0.9500 . ?
C02S H02Y 0.9500 . ?
C02T H02Z 0.9900 . ?
C02T H 0.9900 . ?
C02T C02X 1.520(10) . ?
C02U C03P 1.492(13) . ?
C02V H02 0.9800 . ?
C02V HA 0.9800 . ?
C02V HB 0.9800 . ?
C02W H1 0.9500 . ?
C02W C038 1.369(14) . ?
C02X H2 0.9900 . ?
C02X HC 0.9900 . ?
C02Y H3 0.9900 . ?
C02Y HD 0.9900 . ?
C02Y C039 1.513(12) . ?
C02Z H4 0.9500 . ?
C02Z C03D 1.377(14) . ?
C030 H030 0.9500 . ?
C030 C03O 1.394(14) . ?
C031 H03A 0.9800 . ?
C031 H03B 0.9800 . ?
C031 H03C 0.9800 . ?
C032 H03D 0.9800 . ?
C032 H03E 0.9800 . ?
C032 H03F 0.9800 . ?
C033 H03G 0.9900 . ?
C033 H03H 0.9900 . ?
C033 C039 1.540(10) . ?
C034 H034 0.9500 . ?
C034 C03E 1.41(2) . ?
C034 C03U 1.358(18) . ?
C035 H03I 0.9800 . ?
C035 H03J 0.9800 . ?
C035 H03K 0.9800 . ?
C036 H03L 0.9900 . ?
C036 H03M 0.9900 . ?
C036 C03S 1.509(11) . ?
C037 H037 0.9500 . ?
C037 C03L 1.368(14) . ?
C038 H038 0.9500 . ?
C039 H03N 0.9900 . ?
C039 H03O 0.9900 . ?
C03A H03P 0.9500 . ?
C03A C03V 1.386(17) . ?
C03B H03Q 0.9900 . ?
C03B H03R 0.9900 . ?
C03B C03K 1.512(12) . ?
C03C H03S 0.9500 . ?
C03D H03T 0.9500 . ?
C03E H03U 0.9500 . ?
C03F C03G 1.426(14) . ?
C03F C043 1.415(15) . ?
C03G C040 1.409(14) . ?
C03H H03V 0.9900 . ?
C03H H03W 0.9900 . ?
C03H C03R 1.516(12) . ?
C03I H03X 0.9500 . ?
C03I C03O 1.38(2) . ?
C03J H03Y 0.9800 . ?
C03J HE 0.9800 . ?
C03J HF 0.9800 . ?
C03K H03Z 0.9900 . ?
C03K HG 0.9900 . ?
C03L H03 0.9500 . ?
C03M H5 0.9800 . ?
C03M HH 0.9800 . ?
C03M HI 0.9800 . ?
C03M C03Q 1.485(16) . ?
C03N C03Q 1.401(11) . ?
C03N C03T 1.492(11) . ?
C03O H6 0.9500 . ?
C03P H7 0.9800 . ?
C03P HJ 0.9800 . ?
C03P HK 0.9800 . ?
C03R H8 0.9900 . ?
C03R HL 0.9900 . ?
C03R C03Z 1.524(12) . ?
C03S H9 0.9900 . ?
C03S HM 0.9900 . ?
C03T H10 0.9900 . ?
C03T HN 0.9900 . ?
C03T C03Z 1.557(12) . ?
C03U H11 0.9500 . ?
C03V H12 0.9500 . ?
C03V C040 1.392(16) . ?
C03W H13 0.9500 . ?
C03W C046 1.398(16) . ?
C03X H14 0.9800 . ?
C03X HO 0.9800 . ?
C03X HP 0.9800 . ?
C03Y H15 0.9800 . ?
C03Y HQ 0.9800 . ?
C03Y HR 0.9800 . ?
C03Z H16 0.9900 . ?
C03Z HS 0.9900 . ?
C040 H040 0.9500 . ?
C041 H041 0.9500 . ?
C041 C042 1.46(2) . ?
C041 C045 1.40(2) . ?
C042 H042 0.9500 . ?
C043 H043 0.9500 . ?
C043 C046 1.360(16) . ?
C044 H044 0.9500 . ?
C044 C045 1.371(18) . ?
C045 H045 0.9500 . ?
C046 H046 0.9500 . ?
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
Cu01 Cu05 N00A N007 -87.7(5) . . . . ?
Cu01 Cu05 N00A C021 90.1(6) . . . . ?
Cu01 Cu05 N00V N00P 90.8(6) . . . . ?
Cu01 Cu05 N00V C02E -96.8(8) . . . . ?
Cu01 N00L C02U C01V -177.9(6) . . . . ?
Cu01 N00L C02U C03P 3.3(11) . . . . ?
Cu01 N01D C01Z C01L 174.2(5) . . . . ?
Cu01 N01D C01Z C02V -4.8(12) . . . . ?
Cu02 Cu04 N00I N00H -89.6(5) . . . . ?
Cu02 Cu04 N00I C00S 91.6(7) . . . . ?
Cu02 Cu04 N00M C016 -93.4(7) . . . . ?
Cu02 Cu04 N00M N01D 90.8(5) . . . . ?
Cu02 N007 N00A Cu05 -5.3(7) . . . . ?
Cu02 N007 N00A C021 176.4(4) . . . . ?
Cu02 N007 C015 C01S -176.5(5) . . . . ?
Cu02 N007 C015 C02L 4.8(11) . . . . ?
Cu02 N009 N00C Cu06 -2.4(7) . . . . ?
Cu02 N009 N00C C01Y -178.8(5) . . . . ?
Cu02 N009 C019 C01J 179.0(5) . . . . ?
Cu02 N009 C019 C01W 0.2(11) . . . . ?
Cu03 N00G N00L Cu01 6.6(7) . . . . ?
Cu03 N00G N00L C02U -172.3(5) . . . . ?
Cu03 N00G C01X C01V 169.9(6) . . . . ?
Cu03 N00G C01X C03X -10.5(12) . . . . ?
Cu03 N00H N00I Cu04 -2.5(7) . . . . ?
Cu03 N00H N00I C00S 176.6(5) . . . . ?
Cu03 N00H C00O C00D -176.2(5) . . . . ?
Cu03 N00H C00O C035 5.3(10) . . . . ?
Cu04 Cu02 N007 N00A 96.1(5) . . . . ?
Cu04 Cu02 N007 C015 -89.0(6) . . . . ?
Cu04 Cu02 N009 N00C -92.8(5) . . . . ?
Cu04 Cu02 N009 C019 89.8(7) . . . . ?
Cu04 N00I C00S C00D 178.5(5) . . . . ?
Cu04 N00I C00S C031 -2.9(11) . . . . ?
Cu04 N00M C016 C01L -176.4(5) . . . . ?
Cu04 N00M C016 C01R 2.4(11) . . . . ?
Cu04 N00M N01D Cu01 1.8(7) . . . . ?
Cu04 N00M N01D C01Z 177.5(5) . . . . ?
Cu05 Cu01 N00L N00G 90.6(5) . . . . ?
Cu05 Cu01 N00L C02U -90.8(7) . . . . ?
Cu05 Cu01 N01D N00M -95.0(5) . . . . ?
Cu05 Cu01 N01D C01Z 90.5(7) . . . . ?
Cu05 N00A C021 C01S -177.5(5) . . . . ?
Cu05 N00A C021 C032 3.2(10) . . . . ?
Cu05 N00V C02E C03N -172.1(6) . . . . ?
Cu05 N00V C02E C03Y 7.0(13) . . . . ?
Cu06 N00C C01Y C01J -175.8(5) . . . . ?
Cu06 N00C C01Y C03J 4.6(12) . . . . ?
Cu06 N00P N00V Cu05 1.4(8) . . . . ?
Cu06 N00P N00V C02E -172.9(5) . . . . ?
Cu06 N00P C03Q C03M -9.7(13) . . . . ?
Cu06 N00P C03Q C03N 171.1(6) . . . . ?
N007 N00A C021 C01S 0.6(8) . . . . ?
N007 N00A C021 C032 -178.7(6) . . . . ?
N007 C015 C01S C01B -176.5(7) . . . . ?
N007 C015 C01S C021 1.6(8) . . . . ?
N008 C00Y C01A C03I -177.6(8) . . . . ?
N008 C00Y C02J C029 -3.5(8) . . . . ?
N008 C00Y C02J C030 176.9(7) . . . . ?
N008 C013 C01T C027 -177.0(8) . . . . ?
N008 C013 C029 C02H 178.1(6) . . . . ?
N008 C013 C029 C02J 0.0(8) . . . . ?
N009 N00C C01Y C01J 0.0(9) . . . . ?
N009 N00C C01Y C03J -179.6(8) . . . . ?
N009 C019 C01J C011 179.1(7) . . . . ?
N009 C019 C01J C01Y -1.3(8) . . . . ?
N00A N007 C015 C01S -1.2(8) . . . . ?
N00A N007 C015 C02L -179.9(6) . . . . ?
N00B C00J C00R C012 -178.4(6) . . . . ?
N00B C00J C00R C01M 0.0(7) . . . . ?
N00B C00J C00W C01N 179.7(7) . . . . ?
N00B C02K C02Z C03D -178.7(7) . . . . ?
N00B C033 C039 C02Y 58.0(10) . . . . ?
N00C N009 C019 C01J 1.4(8) . . . . ?
N00C N009 C019 C01W -177.5(7) . . . . ?
C00D C022 C03K C03B -63.5(10) . . . . ?
N00E C00T C017 C02R 177.6(8) . . . . ?
N00E C02A C042 C041 -175.3(9) . . . . ?
N00F C00Q C01H C020 -0.5(8) . . . . ?
N00F C00Q C01H C03L -179.4(7) . . . . ?
N00F C00Q C01K C01C 178.1(8) . . . . ?
N00F C024 C02S C02O -178.7(7) . . . . ?
N00F C02F C03S C036 66.3(11) . . . . ?
N00G N00L C02U C01V 0.8(8) . . . . ?
N00G N00L C02U C03P -178.0(7) . . . . ?
N00H N00I C00S C00D -0.4(8) . . . . ?
N00H N00I C00S C031 178.2(7) . . . . ?
N00I N00H C00O C00D -1.3(8) . . . . ?
N00I N00H C00O C035 -179.7(7) . . . . ?
C00J N00B C02K C01M 0.2(8) . . . . ?
C00J N00B C02K C02Z 179.3(7) . . . . ?
C00J N00B C033 C039 78.3(10) . . . . ?
C00J C00R C012 C01Q -1.5(11) . . . . ?
C00J C00R C01M C010 -179.2(7) . . . . ?
C00J C00R C01M C02K 0.1(7) . . . . ?
C00J C00W C01N C01Q -1.4(12) . . . . ?
N00K C01F C03C C025 178.2(8) . . . . ?
N00K C02D C03U C034 -177.0(8) . . . . ?
N00K C02Q C03B C03K 179.5(8) . . . . ?
N00L N00G C01X C01V -0.2(8) . . . . ?
N00L N00G C01X C03X 179.3(7) . . . . ?
N00M C016 C01L C01Z -0.1(8) . . . . ?
N00M C016 C01L C02M -178.6(8) . . . . ?
N00M N01D C01Z C01L -0.8(8) . . . . ?
N00M N01D C01Z C02V -179.7(7) . . . . ?
C00N C00T C017 C02R -0.6(12) . . . . ?
C00N C014 C02I C02R -0.3(13) . . . . ?
C00N C026 C02A N00E 1.1(8) . . . . ?
C00N C026 C02A C042 -179.2(8) . . . . ?
C00N C026 C044 C045 173.6(13) . . . . ?
C00O C00D C00S N00I -0.3(8) . . . . ?
C00O C00D C00S C031 -178.8(8) . . . . ?
C00O C00D C022 C03K -69.0(11) . . . . ?
C00O N00H N00I Cu04 -178.0(5) . . . . ?
C00O N00H N00I C00S 1.1(8) . . . . ?
N00P N00V C02E C03N 0.8(9) . . . . ?
N00P N00V C02E C03Y 179.9(8) . . . . ?
C00Q N00F C024 C020 1.7(8) . . . . ?
C00Q N00F C024 C02S -177.0(7) . . . . ?
C00Q N00F C02F C03S 82.2(9) . . . . ?
C00Q C01H C020 C024 1.4(8) . . . . ?
C00Q C01H C020 C02W -176.8(8) . . . . ?
C00Q C01H C03L C037 0.3(13) . . . . ?
C00R C00J C00W C01N 0.2(10) . . . . ?
C00R C012 C01Q C01N 0.4(13) . . . . ?
C00R C01M C02K N00B -0.2(7) . . . . ?
C00R C01M C02K C02Z -179.4(6) . . . . ?
C00S C00D C00O N00H 1.0(8) . . . . ?
C00S C00D C00O C035 179.3(8) . . . . ?
C00S C00D C022 C03K 110.2(9) . . . . ?
C00T N00E C02A C026 -2.5(8) . . . . ?
C00T N00E C02A C042 177.9(8) . . . . ?
C00T N00E C02X C02T -83.3(10) . . . . ?
C00T C00N C014 C02I 0.4(11) . . . . ?
C00T C00N C026 C02A 0.6(8) . . . . ?
C00T C00N C026 C044 -175.7(11) . . . . ?
C00T C017 C02R C02I 0.7(13) . . . . ?
C00U C00Z C01P C03E 178.2(9) . . . . ?
C00U C00Z C02D N00K 0.4(8) . . . . ?
C00U C00Z C02D C03U -178.5(8) . . . . ?
C00U C01F C03C C025 1.6(11) . . . . ?
C00U C02N C02P C025 -1.9(13) . . . . ?
N00V N00P C03Q C03M 178.1(9) . . . . ?
N00V N00P C03Q C03N -1.1(9) . . . . ?
N00V C02E C03N C03Q -1.4(9) . . . . ?
N00V C02E C03N C03T 174.9(8) . . . . ?
C00W C00J C00R C012 1.2(10) . . . . ?
C00W C00J C00R C01M 179.5(6) . . . . ?
C00W C01N C01Q C012 1.1(13) . . . . ?
N00X C01I C01O C03W 176.6(8) . . . . ?
N00X C01I C03F C03G 2.9(9) . . . . ?
N00X C01I C03F C043 -177.7(9) . . . . ?
N00X C02C C03G C03F -1.0(9) . . . . ?
N00X C02C C03G C040 179.5(8) . . . . ?
N00X C03H C03R C03Z 68.1(10) . . . . ?
C00Y N008 C013 C01T 176.6(7) . . . . ?
C00Y N008 C013 C029 -2.2(8) . . . . ?
C00Y N008 C028 C018 -87.4(10) . . . . ?
C00Y C01A C03I C03O -0.3(14) . . . . ?
C00Y C02J C030 C03O 1.4(12) . . . . ?
C00Z C00U C01F N00K -1.3(8) . . . . ?
C00Z C00U C01F C03C 175.9(7) . . . . ?
C00Z C00U C02N C02P -176.5(8) . . . . ?
C00Z C01P C03E C034 -1.8(15) . . . . ?
C00Z C02D C03U C034 1.6(13) . . . . ?
C010 C01G C03D C02Z -2.6(13) . . . . ?
C010 C01M C02K N00B 179.2(6) . . . . ?
C010 C01M C02K C02Z 0.0(10) . . . . ?
C011 C01E C02T C02X -179.2(8) . . . . ?
C011 C01J C01Y N00C -179.6(7) . . . . ?
C011 C01J C01Y C03J -0.1(14) . . . . ?
C012 C00R C01M C010 -1.2(13) . . . . ?
C012 C00R C01M C02K 178.1(8) . . . . ?
C013 N008 C00Y C01A -176.1(8) . . . . ?
C013 N008 C00Y C02J 3.6(8) . . . . ?
C013 N008 C028 C018 85.4(10) . . . . ?
C013 C01T C027 C01U -0.9(12) . . . . ?
C013 C029 C02H C01U -0.8(11) . . . . ?
C013 C029 C02J C00Y 2.1(8) . . . . ?
C013 C029 C02J C030 -178.3(8) . . . . ?
C014 C00N C00T N00E -178.5(7) . . . . ?
C014 C00N C00T C017 0.1(11) . . . . ?
C014 C00N C026 C02A 176.4(8) . . . . ?
C014 C00N C026 C044 0.0(17) . . . . ?
C014 C02I C02R C017 -0.2(14) . . . . ?
C015 N007 N00A Cu05 178.7(5) . . . . ?
C015 N007 N00A C021 0.4(7) . . . . ?
C015 C01S C021 N00A -1.3(8) . . . . ?
C015 C01S C021 C032 177.9(7) . . . . ?
C016 N00M N01D Cu01 -175.0(5) . . . . ?
C016 N00M N01D C01Z 0.7(8) . . . . ?
C016 C01L C01Z N01D 0.6(8) . . . . ?
C016 C01L C01Z C02V 179.5(7) . . . . ?
C016 C01L C02M C036 -110.8(9) . . . . ?
C018 C023 C02G C01V 179.4(10) . . . . ?
C019 N009 N00C Cu06 175.6(5) . . . . ?
C019 N009 N00C C01Y -0.8(8) . . . . ?
C019 C01J C01Y N00C 0.8(9) . . . . ?
C019 C01J C01Y C03J -179.7(9) . . . . ?
C01A C00Y C02J C029 176.2(7) . . . . ?
C01A C00Y C02J C030 -3.4(11) . . . . ?
C01A C03I C03O C030 -1.6(16) . . . . ?
C01B C01S C021 N00A 176.8(7) . . . . ?
C01B C01S C021 C032 -4.0(13) . . . . ?
C01B C02Y C039 C033 165.3(7) . . . . ?
C01C C037 C03L C01H 0.3(14) . . . . ?
N01D N00M C016 C01L -0.3(8) . . . . ?
N01D N00M C016 C01R 178.6(6) . . . . ?
C01E C011 C01J C019 -90.4(11) . . . . ?
C01E C011 C01J C01Y 90.1(10) . . . . ?
C01E C02T C02X N00E -179.6(8) . . . . ?
C01F N00K C02D C00Z -1.2(9) . . . . ?
C01F N00K C02D C03U 177.6(8) . . . . ?
C01F N00K C02Q C03B -97.6(11) . . . . ?
C01F C00U C00Z C01P -178.0(9) . . . . ?
C01F C00U C00Z C02D 0.5(8) . . . . ?
C01F C00U C02N C02P 6.0(12) . . . . ?
C01G C010 C01M C00R 177.7(7) . . . . ?
C01G C010 C01M C02K -1.6(11) . . . . ?
C01H C00Q C01K C01C -1.5(12) . . . . ?
C01H C020 C024 N00F -1.9(8) . . . . ?
C01H C020 C024 C02S 176.9(7) . . . . ?
C01H C020 C02W C038 -178.0(8) . . . . ?
C01I N00X C02C C02B -177.6(8) . . . . ?
C01I N00X C02C C03G 2.9(9) . . . . ?
C01I N00X C03H C03R 83.2(9) . . . . ?
C01I C01O C03W C046 1.4(14) . . . . ?
C01I C03F C03G C02C -1.1(10) . . . . ?
C01I C03F C03G C040 178.2(10) . . . . ?
C01I C03F C043 C046 0.1(19) . . . . ?
C01J C011 C01E C02T -179.8(7) . . . . ?
C01K C00Q C01H C020 179.2(7) . . . . ?
C01K C00Q C01H C03L 0.3(11) . . . . ?
C01K C01C C037 C03L -1.6(14) . . . . ?
C01L C02M C036 C03S -170.0(8) . . . . ?
C01M C00R C012 C01Q -179.2(7) . . . . ?
C01M C010 C01G C03D 2.8(12) . . . . ?
C01M C02K C02Z C03D 0.3(11) . . . . ?
C01O C01I C03F C03G -178.9(7) . . . . ?
C01O C01I C03F C043 0.4(13) . . . . ?
C01O C03W C046 C043 -1(2) . . . . ?
C01P C00Z C02D N00K 179.2(7) . . . . ?
C01P C00Z C02D C03U 0.3(12) . . . . ?
C01R C016 C01L C01Z -178.9(8) . . . . ?
C01R C016 C01L C02M 2.6(14) . . . . ?
C01S C01B C02Y C039 67.2(10) . . . . ?
C01T C013 C029 C02H -0.8(10) . . . . ?
C01T C013 C029 C02J -178.8(6) . . . . ?
C01W C019 C01J C011 -2.2(13) . . . . ?
C01W C019 C01J C01Y 177.4(8) . . . . ?
C01X N00G N00L Cu01 178.5(5) . . . . ?
C01X N00G N00L C02U -0.4(8) . . . . ?
C01X C01V C02G C023 -88.4(12) . . . . ?
C01X C01V C02U N00L -0.9(9) . . . . ?
C01X C01V C02U C03P 177.7(8) . . . . ?
C01Z C01L C02M C036 71.1(11) . . . . ?
C020 C01H C03L C037 -178.2(9) . . . . ?
C020 C024 C02S C02O 2.8(11) . . . . ?
C020 C02W C038 C02O -1.6(13) . . . . ?
C022 C00D C00O N00H -179.7(7) . . . . ?
C022 C00D C00O C035 -1.4(13) . . . . ?
C022 C00D C00S N00I -179.6(7) . . . . ?
C022 C00D C00S C031 1.9(14) . . . . ?
C023 C018 C028 N008 176.4(9) . . . . ?
C024 N00F C00Q C01H -0.7(8) . . . . ?
C024 N00F C00Q C01K 179.7(7) . . . . ?
C024 N00F C02F C03S -98.1(10) . . . . ?
C024 C020 C02W C038 3.9(12) . . . . ?
C026 C00N C00T N00E -2.1(8) . . . . ?
C026 C00N C00T C017 176.4(7) . . . . ?
C026 C00N C014 C02I -174.9(8) . . . . ?
C026 C02A C042 C041 5.1(13) . . . . ?
C026 C044 C045 C041 3(2) . . . . ?
C027 C01U C02H C029 1.5(12) . . . . ?
C028 N008 C00Y C01A -2.3(13) . . . . ?
C028 N008 C00Y C02J 177.4(7) . . . . ?
C028 N008 C013 C01T 2.9(12) . . . . ?
C028 N008 C013 C029 -175.9(7) . . . . ?
C028 C018 C023 C02G 178.4(10) . . . . ?
C029 C013 C01T C027 1.6(11) . . . . ?
C029 C02J C030 C03O -178.2(8) . . . . ?
C02A N00E C00T C00N 2.9(8) . . . . ?
C02A N00E C00T C017 -175.5(8) . . . . ?
C02A N00E C02X C02T 84.8(10) . . . . ?
C02A C026 C044 C045 -2.2(19) . . . . ?
C02B C02C C03G C03F 179.5(8) . . . . ?
C02B C02C C03G C040 0.0(13) . . . . ?
C02B C03A C03V C040 0.5(15) . . . . ?
C02C N00X C01I C01O 178.3(7) . . . . ?
C02C N00X C01I C03F -3.7(9) . . . . ?
C02C N00X C03H C03R -94.3(9) . . . . ?
C02C C02B C03A C03V 0.0(13) . . . . ?
C02C C03G C040 C03V 0.5(14) . . . . ?
C02D N00K C01F C00U 1.5(9) . . . . ?
C02D N00K C01F C03C -175.3(8) . . . . ?
C02D N00K C02Q C03B 87.6(11) . . . . ?
C02D C00Z C01P C03E -0.2(13) . . . . ?
C02E C03N C03Q N00P 1.5(9) . . . . ?
C02E C03N C03Q C03M -177.6(10) . . . . ?
C02E C03N C03T C03Z -104.7(10) . . . . ?
C02F N00F C00Q C01H 179.0(7) . . . . ?
C02F N00F C00Q C01K -0.6(12) . . . . ?
C02F N00F C024 C020 -178.0(7) . . . . ?
C02F N00F C024 C02S 3.3(12) . . . . ?
C02G C01V C01X N00G 179.6(8) . . . . ?
C02G C01V C01X C03X 0.1(14) . . . . ?
C02G C01V C02U N00L -179.9(7) . . . . ?
C02G C01V C02U C03P -1.3(14) . . . . ?
C02H C01U C027 C01T -0.7(13) . . . . ?
C02H C029 C02J C00Y -175.4(8) . . . . ?
C02H C029 C02J C030 4.2(14) . . . . ?
C02J C00Y C01A C03I 2.8(12) . . . . ?
C02J C029 C02H C01U 176.5(8) . . . . ?
C02J C030 C03O C03I 1.1(15) . . . . ?
C02K N00B C00J C00R -0.1(8) . . . . ?
C02K N00B C00J C00W -179.6(7) . . . . ?
C02K N00B C033 C039 -108.5(9) . . . . ?
C02K C02Z C03D C01G 1.0(12) . . . . ?
C02L C015 C01S C01B 2.0(13) . . . . ?
C02L C015 C01S C021 -179.9(7) . . . . ?
C02M C01L C01Z N01D 179.1(8) . . . . ?
C02M C01L C01Z C02V -2.1(13) . . . . ?
C02M C036 C03S C02F 171.9(8) . . . . ?
C02N C00U C00Z C01P 4.3(15) . . . . ?
C02N C00U C00Z C02D -177.2(8) . . . . ?
C02N C00U C01F N00K 176.8(7) . . . . ?
C02N C00U C01F C03C -6.0(11) . . . . ?
C02P C025 C03C C01F 2.6(12) . . . . ?
C02Q N00K C01F C00U -174.1(8) . . . . ?
C02Q N00K C01F C03C 9.1(13) . . . . ?
C02Q N00K C02D C00Z 174.5(8) . . . . ?
C02Q N00K C02D C03U -6.7(14) . . . . ?
C02Q C03B C03K C022 177.3(8) . . . . ?
C02S C02O C038 C02W -0.1(14) . . . . ?
C02U C01V C01X N00G 0.7(9) . . . . ?
C02U C01V C01X C03X -178.8(8) . . . . ?
C02U C01V C02G C023 90.3(12) . . . . ?
C02W C020 C024 N00F 176.7(7) . . . . ?
C02W C020 C024 C02S -4.5(11) . . . . ?
C02X N00E C00T C00N 172.5(7) . . . . ?
C02X N00E C00T C017 -5.9(12) . . . . ?
C02X N00E C02A C026 -172.3(7) . . . . ?
C02X N00E C02A C042 8.1(13) . . . . ?
C02Y C01B C01S C015 -87.9(10) . . . . ?
C02Y C01B C01S C021 94.4(10) . . . . ?
C033 N00B C00J C00R 174.2(6) . . . . ?
C033 N00B C00J C00W -5.3(12) . . . . ?
C033 N00B C02K C01M -173.9(6) . . . . ?
C033 N00B C02K C02Z 5.2(12) . . . . ?
C037 C01C C01K C00Q 2.1(13) . . . . ?
C038 C02O C02S C024 -0.5(12) . . . . ?
C03A C02B C02C N00X -179.6(8) . . . . ?
C03A C02B C02C C03G -0.3(12) . . . . ?
C03A C03V C040 C03G -0.8(15) . . . . ?
C03C C025 C02P C02N -2.6(13) . . . . ?
C03E C034 C03U C02D -3.6(15) . . . . ?
C03F C01I C01O C03W -1.1(11) . . . . ?
C03F C03G C040 C03V -178.8(10) . . . . ?
C03F C043 C046 C03W 0(2) . . . . ?
C03G C03F C043 C046 179.1(13) . . . . ?
C03H N00X C01I C01O 0.5(12) . . . . ?
C03H N00X C01I C03F 178.5(7) . . . . ?
C03H N00X C02C C02B 0.1(13) . . . . ?
C03H N00X C02C C03G -179.3(7) . . . . ?
C03H C03R C03Z C03T 173.4(8) . . . . ?
C03L C01H C020 C024 -179.9(9) . . . . ?
C03L C01H C020 C02W 1.8(15) . . . . ?
C03N C03T C03Z C03R -178.6(9) . . . . ?
C03Q N00P N00V Cu05 174.4(6) . . . . ?
C03Q N00P N00V C02E 0.2(9) . . . . ?
C03Q C03N C03T C03Z 70.9(12) . . . . ?
C03T C03N C03Q N00P -174.9(8) . . . . ?
C03T C03N C03Q C03M 6.0(16) . . . . ?
C03U C034 C03E C01P 3.9(16) . . . . ?
C03Y C02E C03N C03Q 179.5(9) . . . . ?
C03Y C02E C03N C03T -4.1(14) . . . . ?
C042 C041 C045 C044 0(2) . . . . ?
C043 C03F C03G C02C 179.7(12) . . . . ?
C043 C03F C03G C040 -1(2) . . . . ?
C044 C026 C02A N00E 178.0(10) . . . . ?
C044 C026 C02A C042 -2.3(14) . . . . ?
C045 C041 C042 C02A -3.9(18) . . . . ?
