#------------------------------------------------------------------------------
#$Date: 2025-02-26 01:54:54 +0200 (Wed, 26 Feb 2025) $
#$Revision: 297856 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/81/7718135.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_7718135
loop_
_publ_author_name
'Sztula, Adam'
'Antal, Peter'
'Nemec, Ivan'
'Kubala, Martin'
'Herchel, Radovan'
_publ_section_title
;
 A novel type of heteroleptic Cu(I) complexes featuring nitrogen-rich
 tetrazine ligands: Syntheses, Crystal Structures, Spectral properties,
 Cyclic Voltammetry, and Theoretical Calculations
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D4DT03137G
_journal_year                    2025
_chemical_formula_moiety
'C46 H40 Cu N6 O P2, Cl O4, 1.5(C H Cl3), 0.5[CHCl3]'
_chemical_formula_sum            'C48 H42 Cl7 Cu N6 O5 P2'
_chemical_formula_weight         1156.50
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-10-22
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-10-22 deposited with the CCDC.	2025-02-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.8230(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.4022(2)
_cell_length_b                   30.4917(5)
_cell_length_c                   24.3287(4)
_cell_measurement_reflns_used    21268
_cell_measurement_temperature    89.9(3)
_cell_measurement_theta_max      67.8490
_cell_measurement_theta_min      3.4040
_cell_volume                     10557.5(3)
_computing_cell_refinement       'CrysAlisPro 1.171.42.57a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.57a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.57a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      90.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -84.00 -32.00   0.50    6.00    --  -43.63 124.00  56.00  104
  2  ω    -89.00 -57.00   0.50    6.00    --  -43.63 146.00-137.00   64
  3  ω   -110.00 -64.00   0.50    6.00    --  -43.63-146.00 171.00   92
  4  ω     18.00  62.00   0.50    6.00    --   45.19-124.00 -22.00   88
  5  ω     39.00  87.00   0.50    6.00    --   45.19-146.00 171.00   96
  6  ω     61.00  86.00   0.50    6.00    --   45.19 146.00-137.00   50
  7  ω   -138.00-110.00   0.50   30.00    --  -93.31-124.00 -22.00   56
  8  ω   -126.00 -68.00   0.50   30.00    --  -93.31 146.00-137.00  116
  9  ω     95.00 123.00   0.50   30.00    --   94.87 124.00  56.00   56
 10  ω     73.00 126.00   0.50   30.00    --   94.87-146.00 171.00  106
 11  ω   -105.00 -50.00   0.50    6.00    --  -43.63 -43.00  60.00  110
 12  ω    -24.00  25.00   0.50    6.00    --  -43.63  11.00-180.00   98
 13  ω    -26.00  26.00   0.50    6.00    --  -43.63  21.00  60.00  104
 14  ω     78.00 106.00   0.50    6.00    --   45.19  77.00   0.00   56
 15  ω     23.00  51.00   0.50    6.00    --   45.19  77.00   0.00   56
 16  ω     -8.00  26.00   0.50    6.00    --   45.19 -21.00 -30.00   68
 17  ω     53.00 109.00   0.50    6.00    --   45.19  32.00-180.00  112
 18  ω    -19.00  28.00   0.50    6.00    --   45.19 -32.00  30.00   94
 19  ω    -22.00  28.00   0.50    6.00    --   45.19 -21.00-150.00  100
 20  ω   -106.00 -27.00   0.50   30.00    --  -93.31  77.00  90.00  158
 21  ω    -81.00 -50.00   0.50   30.00    --  -93.31  68.00  30.00   62
 22  ω    -54.00 -27.00   0.50   30.00    --  -93.31  50.00-150.00   54
 23  ω   -158.00 -84.00   0.50   30.00    --  -93.31 -50.00 -30.00  148
 24  ω   -156.00 -78.00   0.50   30.00    --  -93.31 -86.00  60.00  156
 25  ω     87.00 121.00   0.50   30.00    --   94.87  33.00 120.00   68
 26  ω     49.00 106.00   0.50   30.00    --   94.87 -96.00 -30.00  114
 27  ω     30.00  57.00   0.50   30.00    --   94.87 -50.00 -30.00   54
 28  ω     29.00  55.00   0.50   30.00    --   94.87 -50.00-120.00   52
 29  ω     29.00  57.00   0.50   30.00    --   94.87 -50.00  30.00   56
 30  ω     31.00  68.00   0.50   30.00    --   94.87 -59.00 -60.00   74
 31  ω     74.00  99.00   0.50   30.00    --   94.87-117.00-180.00   50
 32  ω     30.00  58.00   0.50   30.00    --   94.87-117.00-180.00   56
 33  ω     29.00  56.00   0.50   30.00    --   94.87 -50.00-180.00   54
 34  ω    135.00 163.00   0.50   30.00    --   94.87  25.00 -30.00   56
 35  ω     86.00 120.00   0.50   30.00    --   94.87  25.00 -30.00   68
 36  ω     29.00  56.00   0.50   30.00    --   94.87 -50.00 -90.00   54
 37  ω     35.00  69.00   0.50   30.00    --   94.87 -59.00   0.00   68
 38  ω     76.00 156.00   0.50   30.00    --   94.87  59.00 150.00  160
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_av_unetI/netI     0.0534
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            61142
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.520
_diffrn_reflns_theta_min         3.427
_exptl_absorpt_coefficient_mu    4.835
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.403
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.57a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_description       prism
_exptl_crystal_F_000             4720
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.418
_refine_diff_density_min         -0.881
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1259
_refine_ls_number_reflns         19193
_refine_ls_number_restraints     67
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1094
_refine_ls_R_factor_gt           0.0827
_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)+(0.0482P)²+94.9181P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2046
_refine_ls_wR_factor_ref         0.2200
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13783
_reflns_number_total             19193
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt03137g3.cif
_cod_data_source_block           4
_cod_database_code               7718135
_shelx_shelxl_version_number     2014/7
_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   0.670
_shelx_estimated_absorpt_t_min   0.345
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl10-O7 \\sim Cl10-O7A
 with sigma of 0.02
 Cl1-O6 \\sim Cl1A-O6 \\sim Cl1-O3 \\sim Cl1A-O3 \\sim Cl1-O5 \\sim Cl1A-O5A
\\sim Cl1-O4 \\sim Cl1A-O4A
 with sigma of 0.02
 Cl10-O10 \\sim Cl10-O10A
 with sigma of 0.02
 Cl10-O9 \\sim Cl10-O9A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O4 \\sim O4A: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 2A
O9A \\sim O9 \\sim O7A \\sim O7 \\sim O10A \\sim O10: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(Cl1) = Uanis(Cl1A)
Uanis(O5) = Uanis(O5A)
4. Others
 Sof(O9A)=Sof(O10A)=Sof(O7A)=1-FVAR(1)
 Sof(O7)=Sof(O9)=Sof(O10)=FVAR(1)
 Sof(Cl1A)=Sof(O4A)=Sof(O5A)=1-FVAR(2)
 Sof(Cl1)=Sof(O5)=Sof(O4)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C88(H88), C86(H86), C87(H87)
5.b Aromatic/amide H refined with riding coordinates:
 C85(H85), C25(H25), C83(H83), C84(H84), C16(H16), C23(H23), C24(H24),
 C14(H14), C39(H39), C48(H48), C32(H32), C72(H72), C70(H70), C73(H73), C66(H66),
  C31(H31), C29(H29), C52(H52), C49(H49), C2(H2), C74(H74), C38(H38), C28(H28),
 C8(H8), C12(H12), C60(H60), C02L(H02L), C64(H64), C50(H50), C6(H6), C54(H54),
 C68(H68), C15(H15), C51(H51), C67(H67), C69(H69), C37(H37), C11(H11), C61(H61),
  C35(H35), C30(H30), C62(H62), C46(H46), C9(H9), C42(H42), C36(H36), C58(H58),
 C3(H3), C63(H63), C10(H10), C56(H56), C57(H57), C92(H92), C55(H55), C5(H5),
 C4(H4)
5.c Idealised Me refined as rotating group:
 C78(H78A,H78B,H78C), C79(H79A,H79B,H79C), C44(H44A,H44B,H44C), C20(H20A,H20B,
 H20C), C40(H40A,H40B,H40C), C21(H21A,H21B,H21C), C90(H90A,H90B,H90C), C94(H94A,
 H94B,H94C)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 236 electrons were 
found in a volume of 1102Å³ in 3 voids per unit cell. 
This is consistent with the presence of 
0.5[CHCl3] per Asymmetric Unit 
which account for 232 electrons 
per unit cell.
;
_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
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.55210(6) 0.65126(3) 0.77291(4) 0.0342(2) Uani 1 1 d . . . . .
Cu2 Cu 0.04911(6) 0.80002(3) 0.76163(4) 0.0324(2) Uani 1 1 d . . . . .
P3 P 0.05159(11) 0.76320(5) 0.84043(7) 0.0311(3) Uani 1 1 d . . . . .
P2 P 0.55786(12) 0.67759(6) 0.85881(7) 0.0344(4) Uani 1 1 d . . . . .
P4 P 0.02819(11) 0.87379(5) 0.76311(7) 0.0315(4) Uani 1 1 d . . . . .
P1 P 0.53523(12) 0.57710(6) 0.76272(7) 0.0332(4) Uani 1 1 d . . . . .
Cl10 Cl 0.02978(13) 0.66553(7) 0.61243(8) 0.0522(5) Uani 1 1 d D . . . .
Cl8 Cl 0.15263(13) 0.67999(6) 1.01626(8) 0.0477(4) Uani 1 1 d . . . . .
Cl9 Cl 0.08655(14) 0.59058(7) 1.01875(9) 0.0570(5) Uani 1 1 d . . . . .
Cl7 Cl 0.24291(16) 0.61901(7) 1.09826(10) 0.0652(6) Uani 1 1 d . . . . .
Cl14 Cl 0.08441(15) 0.53629(8) 0.53351(9) 0.0644(6) Uani 1 1 d . . . . .
Cl1 Cl 0.54027(17) 0.79827(8) 0.65721(11) 0.0470(6) Uani 0.795(4) 1 d D . P A 1
Cl2 Cl 0.86616(18) 0.51206(10) 0.59885(10) 0.0782(7) Uani 1 1 d . . . . .
Cl4 Cl 0.85762(18) 0.55027(12) 0.70537(12) 0.0967(10) Uani 1 1 d . . . . .
Cl13 Cl 0.2061(2) 0.58950(10) 0.47685(13) 0.0981(10) Uani 1 1 d . . . . .
Cl3 Cl 1.02603(19) 0.50930(12) 0.68558(13) 0.0993(10) Uani 1 1 d . . . . .
Cl12 Cl 0.2532(2) 0.57222(11) 0.59445(16) 0.1161(13) Uani 1 1 d . . . . .
O2 O 0.1192(3) 0.84942(14) 0.87404(17) 0.0303(9) Uani 1 1 d . . . . .
O1 O 0.6200(3) 0.58814(14) 0.87857(18) 0.0329(10) Uani 1 1 d . . . . .
O6 O 0.4958(3) 0.77000(18) 0.6904(2) 0.0524(13) Uani 1 1 d D . . . .
N4 N -0.0278(4) 0.78278(18) 0.6862(2) 0.0344(12) Uani 1 1 d . . . . .
N11 N -0.1202(4) 0.77916(19) 0.6737(2) 0.0361(12) Uani 1 1 d . . . . .
N12 N 0.1174(4) 0.78570(18) 0.6579(2) 0.0358(12) Uani 1 1 d . . . . .
N5 N 0.5949(4) 0.67954(19) 0.6670(2) 0.0373(13) Uani 1 1 d . . . . .
N2 N 0.4589(4) 0.67365(18) 0.7053(2) 0.0361(12) Uani 1 1 d . . . . .
N3 N 0.1529(4) 0.78910(18) 0.7135(2) 0.0377(13) Uani 1 1 d . . . . .
N1 N 0.6400(4) 0.67295(19) 0.7199(2) 0.0376(13) Uani 1 1 d . . . . .
N8 N 0.3650(4) 0.67623(19) 0.7000(3) 0.0416(14) Uani 1 1 d . . . . .
O8 O 0.0605(4) 0.6731(2) 0.5597(2) 0.0628(15) Uani 1 1 d . . . . .
O3 O 0.5650(5) 0.83949(18) 0.6859(3) 0.0700(17) Uani 1 1 d D . . . .
N6 N 0.4525(4) 0.6875(2) 0.6088(2) 0.0477(15) Uani 1 1 d . . . . .
N9 N -0.0149(4) 0.7858(2) 0.5901(2) 0.0480(15) Uani 1 1 d . . . . .
N10 N -0.1075(5) 0.7821(2) 0.5779(2) 0.0509(16) Uani 1 1 d . . . . .
C80 C 0.2603(4) 0.8322(2) 0.9365(2) 0.0317(14) Uani 1 1 d . . . . .
C47 C 0.0471(4) 0.7038(2) 0.8340(2) 0.0304(13) Uani 1 1 d . . . . .
C76 C 0.1617(4) 0.8866(2) 0.8563(3) 0.0332(14) Uani 1 1 d . . . . .
O5 O 0.6273(5) 0.7807(5) 0.6447(5) 0.076(3) Uani 0.795(4) 1 d D . P A 1
C81 C 0.1807(4) 0.8184(2) 0.9010(3) 0.0299(13) Uani 1 1 d . . . . .
O7 O 0.0913(5) 0.6912(2) 0.6526(3) 0.049(2) Uani 0.762(14) 1 d D U P B 1
C18 C 0.6628(4) 0.5537(2) 0.8549(3) 0.0329(14) Uani 1 1 d . . . . .
C018 C 0.6833(5) 0.6166(2) 0.9103(3) 0.0350(14) Uani 1 1 d . . . . .
C85 C 0.3188(5) 0.7992(2) 0.9618(3) 0.0366(15) Uani 1 1 d . . . . .
H85 H 0.3738 0.8070 0.9866 0.044 Uiso 1 1 calc R U . . .
C33 C 0.5538(4) 0.7365(2) 0.8676(3) 0.0350(15) Uani 1 1 d . . . . .
C89 C 0.0217(5) 0.7841(2) 0.6433(3) 0.0372(15) Uani 1 1 d . . . . .
C25 C 0.7292(5) 0.6895(2) 0.9337(3) 0.0354(15) Uani 1 1 d . . . . .
H25 H 0.7187 0.7202 0.9311 0.042 Uiso 1 1 calc R U . . .
C83 C 0.2188(4) 0.7430(2) 0.9161(3) 0.0329(14) Uani 1 1 d . . . . .
H83 H 0.2054 0.7128 0.9095 0.039 Uiso 1 1 calc R U . . .
C13 C 0.6274(4) 0.5432(2) 0.8005(3) 0.0341(14) Uani 1 1 d . . . . .
C84 C 0.2985(5) 0.7553(2) 0.9515(3) 0.0357(15) Uani 1 1 d . . . . .
H84 H 0.3399 0.7334 0.9690 0.043 Uiso 1 1 calc R U . . .
C17 C 0.7403(4) 0.5329(2) 0.8863(3) 0.0338(14) Uani 1 1 d . . . . .
C16 C 0.7810(4) 0.4995(2) 0.8598(3) 0.0365(15) Uani 1 1 d . . . . .
H16 H 0.8340 0.4846 0.8793 0.044 Uiso 1 1 calc R U . . .
N7 N 0.3590(5) 0.6898(2) 0.6028(2) 0.0498(16) Uani 1 1 d . . . . .
C75 C 0.2399(4) 0.9040(2) 0.8899(3) 0.0322(14) Uani 1 1 d . . . . .
C71 C 0.1222(4) 0.9039(2) 0.8057(3) 0.0330(14) Uani 1 1 d . . . . .
C23 C 0.8271(5) 0.6290(2) 0.9702(3) 0.0376(15) Uani 1 1 d . . . . .
H23 H 0.8824 0.6186 0.9928 0.045 Uiso 1 1 calc R U . . .
C24 C 0.8109(5) 0.6733(2) 0.9656(3) 0.0394(16) Uani 1 1 d . . . . .
H24 H 0.8558 0.6931 0.9844 0.047 Uiso 1 1 calc R U . . .
C34 C 0.4610(4) 0.6569(2) 0.8915(3) 0.0333(14) Uani 1 1 d . . . . .
C82 C 0.1574(4) 0.7749(2) 0.8897(3) 0.0322(14) Uani 1 1 d . . . . .
C22 C 0.7635(5) 0.5991(2) 0.9422(3) 0.0365(15) Uani 1 1 d . . . . .
C65 C 0.0247(4) 0.8980(2) 0.6941(3) 0.0345(14) Uani 1 1 d . . . . .
C14 C 0.6708(5) 0.5086(2) 0.7767(3) 0.0363(15) Uani 1 1 d . . . . .
H14 H 0.6472 0.4998 0.7397 0.044 Uiso 1 1 calc R U . . .
C39 C 0.3746(5) 0.6514(2) 0.8573(3) 0.0371(15) Uani 1 1 d . . . . .
H39 H 0.3679 0.6585 0.8189 0.044 Uiso 1 1 calc R U . . .
C77 C 0.2758(5) 0.8815(2) 0.9450(3) 0.0348(14) Uani 1 1 d . . . . .
C48 C 0.0687(5) 0.6850(2) 0.7854(3) 0.0366(15) Uani 1 1 d . . . . .
H48 H 0.0889 0.7031 0.7578 0.044 Uiso 1 1 calc R U . . .
C32 C 0.5453(5) 0.7569(2) 0.9181(3) 0.0387(15) Uani 1 1 d . . . . .
H32 H 0.5408 0.7396 0.9500 0.046 Uiso 1 1 calc R U . . .
C72 C 0.1629(5) 0.9422(2) 0.7887(3) 0.0367(15) Uani 1 1 d . . . . .
H72 H 0.1371 0.9556 0.7545 0.044 Uiso 1 1 calc R U . . .
C70 C 0.1007(5) 0.8898(2) 0.6661(3) 0.0396(16) Uani 1 1 d . . . . .
H70 H 0.1534 0.8739 0.6840 0.047 Uiso 1 1 calc R U . . .
C73 C 0.2397(5) 0.9608(2) 0.8207(3) 0.0383(15) Uani 1 1 d . . . . .
H73 H 0.2661 0.9870 0.8086 0.046 Uiso 1 1 calc R U . . .
C7 C 0.4245(5) 0.5575(2) 0.7814(3) 0.0348(14) Uani 1 1 d . . . . .
C41 C 0.7314(5) 0.6734(2) 0.7171(3) 0.0407(16) Uani 1 1 d . . . . .
C59 C -0.0799(5) 0.8915(2) 0.7864(2) 0.0337(14) Uani 1 1 d . . . . .
C66 C -0.0512(5) 0.9214(2) 0.6667(3) 0.0388(15) Uani 1 1 d . . . . .
H66 H -0.1035 0.9270 0.6852 0.047 Uiso 1 1 calc R U . . .
C45 C 0.4978(5) 0.6808(2) 0.6590(3) 0.0366(15) Uani 1 1 d . . . . .
C31 C 0.5435(5) 0.8021(2) 0.9219(3) 0.0436(17) Uani 1 1 d . . . . .
H31 H 0.5406 0.8157 0.9567 0.052 Uiso 1 1 calc R U . . .
C91 C 0.2450(5) 0.7908(2) 0.7169(3) 0.0429(17) Uani 1 1 d . . . . .
C29 C 0.5521(5) 0.8081(2) 0.8248(3) 0.0402(16) Uani 1 1 d . . . . .
H29 H 0.5536 0.8256 0.7926 0.048 Uiso 1 1 calc R U . . .
C1 C 0.5330(5) 0.5585(2) 0.6910(3) 0.0370(15) Uani 1 1 d . . . . .
C52 C 0.0174(5) 0.6763(2) 0.8739(3) 0.0385(16) Uani 1 1 d . . . . .
H52 H 0.0015 0.6886 0.9071 0.046 Uiso 1 1 calc R U . . .
C49 C 0.0611(5) 0.6402(2) 0.7769(3) 0.0405(16) Uani 1 1 d . . . . .
H49 H 0.0749 0.6279 0.7432 0.049 Uiso 1 1 calc R U . . .
C26 C 0.6632(4) 0.6609(2) 0.9056(3) 0.0342(14) Uani 1 1 d . . . . .
C2 C 0.6069(5) 0.5732(2) 0.6637(3) 0.0447(17) Uani 1 1 d . . . . .
H2 H 0.6543 0.5917 0.6828 0.054 Uiso 1 1 calc R U . . .
C74 C 0.2789(5) 0.9417(2) 0.8706(3) 0.0374(15) Uani 1 1 d . . . . .
H74 H 0.3330 0.9544 0.8919 0.045 Uiso 1 1 calc R U . . .
C38 C 0.2980(5) 0.6353(2) 0.8804(3) 0.0420(17) Uani 1 1 d . . . . .
H38 H 0.2391 0.6314 0.8573 0.050 Uiso 1 1 calc R U . . .
C43 C 0.6591(5) 0.6842(2) 0.6296(3) 0.0418(17) Uani 1 1 d . . . . .
C28 C 0.5563(5) 0.7634(2) 0.8216(3) 0.0394(16) Uani 1 1 d . . . . .
H28 H 0.5610 0.7503 0.7867 0.047 Uiso 1 1 calc R U . . .
C8 C 0.3411(5) 0.5726(2) 0.7509(3) 0.0387(15) Uani 1 1 d . . . . .
H8 H 0.3429 0.5918 0.7203 0.046 Uiso 1 1 calc R U . . .
C12 C 0.4211(5) 0.5303(2) 0.8271(3) 0.0372(15) Uani 1 1 d . . . . .
H12 H 0.4774 0.5199 0.8487 0.045 Uiso 1 1 calc R U . . .
C19 C 0.7732(5) 0.5491(2) 0.9447(3) 0.0367(15) Uani 1 1 d . . . . .
C60 C -0.1648(5) 0.8731(2) 0.7599(3) 0.0394(16) Uani 1 1 d . . . . .
H60 H -0.1643 0.8529 0.7302 0.047 Uiso 1 1 calc R U . . .
C53 C -0.0408(5) 0.7768(2) 0.8804(3) 0.0346(14) Uani 1 1 d . . . . .
C02L C -0.1560(5) 0.7774(2) 0.6203(3) 0.0428(17) Uani 1 1 d . . . . .
H02L H -0.2217 0.7725 0.6113 0.051 Uiso 1 1 calc R U . . .
C64 C -0.0825(5) 0.9210(2) 0.8296(3) 0.0401(16) Uani 1 1 d . . . . .
H64 H -0.0258 0.9338 0.8477 0.048 Uiso 1 1 calc R U . . .
C50 C 0.0337(5) 0.6134(2) 0.8172(3) 0.0401(16) Uani 1 1 d . . . . .
H50 H 0.0304 0.5825 0.8119 0.048 Uiso 1 1 calc R U . . .
C6 C 0.4640(5) 0.5318(2) 0.6612(3) 0.0411(16) Uani 1 1 d . . . . .
H6 H 0.4131 0.5217 0.6785 0.049 Uiso 1 1 calc R U . . .
C78 C 0.2147(5) 0.8976(2) 0.9883(3) 0.0427(17) Uani 1 1 d . . . . .
H78A H 0.1484 0.8913 0.9747 0.064 Uiso 1 1 calc R U . . .
H78B H 0.2232 0.9293 0.9939 0.064 Uiso 1 1 calc R U . . .
H78C H 0.2339 0.8823 1.0237 0.064 Uiso 1 1 calc R U . . .
C54 C -0.1291(5) 0.7875(2) 0.8524(3) 0.0433(17) Uani 1 1 d . . . . .
H54 H -0.1409 0.7867 0.8129 0.052 Uiso 1 1 calc R U . . .
C68 C 0.0232(5) 0.9279(2) 0.5857(3) 0.0433(17) Uani 1 1 d . . . . .
H68 H 0.0222 0.9377 0.5486 0.052 Uiso 1 1 calc R U . . .
C15 C 0.7472(5) 0.4869(2) 0.8056(3) 0.0396(16) Uani 1 1 d . . . . .
H15 H 0.7762 0.4636 0.7887 0.048 Uiso 1 1 calc R U . . .
C51 C 0.0110(5) 0.6317(2) 0.8655(3) 0.0415(16) Uani 1 1 d . . . . .
H51 H -0.0092 0.6134 0.8930 0.050 Uiso 1 1 calc R U . . .
C67 C -0.0525(5) 0.9367(2) 0.6132(3) 0.0411(16) Uani 1 1 d . . . . .
H67 H -0.1047 0.9531 0.5954 0.049 Uiso 1 1 calc R U . . .
C69 C 0.0996(5) 0.9049(2) 0.6121(3) 0.0407(16) Uani 1 1 d . . . . .
H69 H 0.1516 0.8994 0.5933 0.049 Uiso 1 1 calc R U . . .
O9 O 0.0339(10) 0.6216(3) 0.6257(5) 0.075(4) Uani 0.762(14) 1 d D U P B 1
C37 C 0.3067(5) 0.6252(2) 0.9356(3) 0.0432(17) Uani 1 1 d . . . . .
H37 H 0.2545 0.6139 0.9506 0.052 Uiso 1 1 calc R U . . .
C11 C 0.3337(5) 0.5184(3) 0.8406(3) 0.0484(19) Uani 1 1 d . . . . .
H11 H 0.3309 0.5000 0.8718 0.058 Uiso 1 1 calc R U . . .
C61 C -0.2499(5) 0.8846(2) 0.7772(3) 0.0465(18) Uani 1 1 d . . . . .
H61 H -0.3071 0.8721 0.7594 0.056 Uiso 1 1 calc R U . . .
C93 C 0.1904(5) 0.7848(3) 0.6264(3) 0.0427(17) Uani 1 1 d . . . . .
C79 C 0.3785(5) 0.8930(2) 0.9669(3) 0.0436(17) Uani 1 1 d . . . . .
H79A H 0.3984 0.8778 1.0022 0.065 Uiso 1 1 calc R U . . .
H79B H 0.3843 0.9248 0.9727 0.065 Uiso 1 1 calc R U . . .
H79C H 0.4183 0.8839 0.9397 0.065 Uiso 1 1 calc R U . . .
C35 C 0.4689(5) 0.6469(2) 0.9481(3) 0.0386(15) Uani 1 1 d . . . . .
H35 H 0.5273 0.6508 0.9717 0.046 Uiso 1 1 calc R U . . .
C30 C 0.5458(5) 0.8276(2) 0.8751(3) 0.0445(17) Uani 1 1 d . . . . .
H30 H 0.5431 0.8587 0.8777 0.053 Uiso 1 1 calc R U . . .
C62 C -0.2506(5) 0.9142(3) 0.8203(3) 0.0501(19) Uani 1 1 d . . . . .
H62 H -0.3084 0.9223 0.8318 0.060 Uiso 1 1 calc R U . . .
C46 C 0.3205(5) 0.6848(3) 0.6494(3) 0.0452(17) Uani 1 1 d . . . . .
H46 H 0.2542 0.6876 0.6456 0.054 Uiso 1 1 calc R U . . .
C44 C 0.6323(6) 0.6931(3) 0.5694(3) 0.0513(19) Uani 1 1 d . . . . .
H44A H 0.6035 0.7222 0.5643 0.077 Uiso 1 1 calc R U . . .
H44B H 0.5871 0.6709 0.5530 0.077 Uiso 1 1 calc R U . . .
H44C H 0.6883 0.6920 0.5512 0.077 Uiso 1 1 calc R U . . .
C9 C 0.2553(5) 0.5599(2) 0.7648(3) 0.0472(18) Uani 1 1 d . . . . .
H9 H 0.1986 0.5698 0.7433 0.057 Uiso 1 1 calc R U . . .
C20 C 0.8730(5) 0.5348(2) 0.9677(3) 0.0454(17) Uani 1 1 d . . . . .
H20A H 0.8899 0.5458 1.0058 0.068 Uiso 1 1 calc R U . . .
H20B H 0.9167 0.5467 0.9444 0.068 Uiso 1 1 calc R U . . .
H20C H 0.8766 0.5027 0.9678 0.068 Uiso 1 1 calc R U . . .
C42 C 0.7439(5) 0.6796(2) 0.6611(3) 0.0469(18) Uani 1 1 d . . . . .
H42 H 0.8026 0.6805 0.6479 0.056 Uiso 1 1 calc R U . . .
C36 C 0.3921(5) 0.6314(2) 0.9697(3) 0.0436(17) Uani 1 1 d . . . . .
H36 H 0.3978 0.6250 1.0082 0.052 Uiso 1 1 calc R U . . .
C58 C -0.0262(5) 0.7784(3) 0.9385(3) 0.0450(17) Uani 1 1 d . . . . .
H58 H 0.0339 0.7713 0.9584 0.054 Uiso 1 1 calc R U . . .
C3 C 0.6109(6) 0.5608(3) 0.6096(3) 0.0484(18) Uani 1 1 d . . . . .
H3 H 0.6616 0.5704 0.5918 0.058 Uiso 1 1 calc R U . . .
C63 C -0.1676(6) 0.9319(3) 0.8465(3) 0.051(2) Uani 1 1 d . . . . .
H63 H -0.1684 0.9519 0.8765 0.062 Uiso 1 1 calc R U . . .
C10 C 0.2524(5) 0.5327(3) 0.8099(4) 0.0497(19) Uani 1 1 d . . . . .
H10 H 0.1935 0.5241 0.8195 0.060 Uiso 1 1 calc R U . . .
C56 C -0.1840(5) 0.8012(3) 0.9390(4) 0.052(2) Uani 1 1 d . . . . .
H56 H -0.2325 0.8101 0.9590 0.062 Uiso 1 1 calc R U . . .
C40 C 0.8014(5) 0.6674(3) 0.7685(4) 0.055(2) Uani 1 1 d . . . . .
H40A H 0.8384 0.6408 0.7649 0.082 Uiso 1 1 calc R U . . .
H40B H 0.7685 0.6644 0.8007 0.082 Uiso 1 1 calc R U . . .
H40C H 0.8433 0.6928 0.7737 0.082 Uiso 1 1 calc R U . . .
C88 C 0.1364(5) 0.6349(3) 1.0591(3) 0.0454(17) Uani 1 1 d . . . . .
H88 H 0.0924 0.6437 1.0852 0.055 Uiso 1 1 calc R U . . .
C21 C 0.7064(5) 0.5307(2) 0.9831(3) 0.0428(17) Uani 1 1 d . . . . .
H21A H 0.7131 0.4988 0.9855 0.064 Uiso 1 1 calc R U . . .
H21B H 0.6413 0.5381 0.9677 0.064 Uiso 1 1 calc R U . . .
H21C H 0.7223 0.5435 1.0203 0.064 Uiso 1 1 calc R U . . .
C57 C -0.0972(6) 0.7901(3) 0.9675(4) 0.054(2) Uani 1 1 d . . . . .
H57 H -0.0863 0.7906 1.0070 0.065 Uiso 1 1 calc R U . . .
C92 C 0.2702(5) 0.7885(3) 0.6629(3) 0.0473(18) Uani 1 1 d . . . . .
H92 H 0.3322 0.7894 0.6541 0.057 Uiso 1 1 calc R U . . .
C55 C -0.2012(5) 0.7995(3) 0.8822(4) 0.050(2) Uani 1 1 d . . . . .
H55 H -0.2619 0.8064 0.8629 0.060 Uiso 1 1 calc R U . . .
C5 C 0.4688(6) 0.5203(3) 0.6080(3) 0.053(2) Uani 1 1 d . . . . .
H5 H 0.4214 0.5020 0.5886 0.063 Uiso 1 1 calc R U . . .
C90 C 0.3062(5) 0.7943(3) 0.7719(3) 0.054(2) Uani 1 1 d . . . . .
H90A H 0.3529 0.7707 0.7756 0.082 Uiso 1 1 calc R U . . .
H90B H 0.2677 0.7918 0.8017 0.082 Uiso 1 1 calc R U . . .
H90C H 0.3384 0.8228 0.7747 0.082 Uiso 1 1 calc R U . . .
C94 C 0.1765(6) 0.7788(3) 0.5649(3) 0.060(2) Uani 1 1 d . . . . .
H94A H 0.1420 0.7515 0.5551 0.090 Uiso 1 1 calc R U . . .
H94B H 0.2377 0.7774 0.5521 0.090 Uiso 1 1 calc R U . . .
H94C H 0.1405 0.8036 0.5469 0.090 Uiso 1 1 calc R U . . .
O4 O 0.4801(6) 0.8075(4) 0.6071(3) 0.095(3) Uani 0.795(4) 1 d D . P A 1
C4 C 0.5417(6) 0.5347(3) 0.5812(3) 0.057(2) Uani 1 1 d . . . . .
H4 H 0.5438 0.5266 0.5437 0.068 Uiso 1 1 calc R U . . .
C86 C 0.1633(6) 0.5808(3) 0.5401(4) 0.059(2) Uani 1 1 d . . . . .
H86 H 0.1282 0.6076 0.5486 0.071 Uiso 1 1 calc R U . . .
C87 C 0.9299(6) 0.5398(3) 0.6553(4) 0.057(2) Uani 1 1 d . . . . .
H87 H 0.9525 0.5684 0.6420 0.068 Uiso 1 1 calc R U . . .
O10 O -0.0607(6) 0.6858(4) 0.6084(5) 0.090(4) Uani 0.762(14) 1 d D U P B 1
O9A O -0.0615(13) 0.6444(11) 0.6022(10) 0.070(10) Uani 0.238(14) 1 d D U P B 2
O10A O 0.007(3) 0.6938(8) 0.6542(10) 0.083(12) Uani 0.238(14) 1 d D U P B 2
O7A O 0.0825(16) 0.6281(8) 0.6392(13) 0.048(7) Uani 0.238(14) 1 d D U P B 2
Cl1A Cl 0.5880(6) 0.7956(3) 0.6825(4) 0.0470(6) Uani 0.205(4) 1 d D . P A 2
O4A O 0.6665(13) 0.7824(9) 0.7221(9) 0.050(7) Uani 0.205(4) 1 d D . P A 2
O5A O 0.597(3) 0.779(2) 0.6279(15) 0.076(3) Uani 0.205(4) 1 d D . P A 2
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'
Cl Cl 0.3639 0.7018 '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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 -1 -2 0.1133
2 1 0 0.1003
2 1 -2 0.1039
2 -1 1 0.1076
1 -1 -1 0.1212
0 2 -1 0.0460
0 -1 0 0.0762
0 1 0 0.0305
0 -2 -1 0.0874
0 1 1 0.0420
0 -1 -1 0.0876
0 0 1 0.0481
0 0 -1 0.0881
-1 1 1 0.1160
-2 1 2 0.1175
-2 -1 2 0.1118
0 -2 1 0.0462
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
P2 Cu1 P1 116.52(7) . . ?
N2 Cu1 P2 123.53(16) . . ?
N2 Cu1 P1 101.23(16) . . ?
N1 Cu1 P2 122.39(17) . . ?
N1 Cu1 P1 108.47(17) . . ?
N1 Cu1 N2 77.4(2) . . ?
P3 Cu2 P4 118.20(7) . . ?
N4 Cu2 P3 125.15(16) . . ?
N4 Cu2 P4 102.26(16) . . ?
N4 Cu2 N3 77.9(2) . . ?
N3 Cu2 P3 119.50(17) . . ?
N3 Cu2 P4 106.16(17) . . ?
C47 P3 Cu2 115.7(2) . . ?
C47 P3 C82 105.5(3) . . ?
C82 P3 Cu2 111.7(2) . . ?
C53 P3 Cu2 115.6(2) . . ?
C53 P3 C47 104.8(3) . . ?
C53 P3 C82 102.1(3) . . ?
C33 P2 Cu1 118.1(2) . . ?
C33 P2 C34 104.5(3) . . ?
C33 P2 C26 104.0(3) . . ?
C34 P2 Cu1 111.4(2) . . ?
C34 P2 C26 104.5(3) . . ?
C26 P2 Cu1 113.1(2) . . ?
C71 P4 Cu2 114.8(2) . . ?
C71 P4 C65 103.4(3) . . ?
C65 P4 Cu2 111.8(2) . . ?
C59 P4 Cu2 114.9(2) . . ?
C59 P4 C71 105.7(3) . . ?
C59 P4 C65 105.2(3) . . ?
C13 P1 Cu1 116.8(2) . . ?
C13 P1 C7 106.6(3) . . ?
C13 P1 C1 102.2(3) . . ?
C7 P1 Cu1 112.3(2) . . ?
C7 P1 C1 104.4(3) . . ?
C1 P1 Cu1 113.3(2) . . ?
O8 Cl10 O7 106.0(4) . . ?
O8 Cl10 O9A 108.2(9) . . ?
O8 Cl10 O7A 108.2(12) . . ?
O9 Cl10 O8 111.0(5) . . ?
O9 Cl10 O7 111.6(6) . . ?
O9 Cl10 O10 116.3(7) . . ?
O10 Cl10 O8 105.7(5) . . ?
O10 Cl10 O7 105.7(6) . . ?
O9A Cl10 O7A 97.1(15) . . ?
O10A Cl10 O8 133.0(13) . . ?
O10A Cl10 O9A 95.4(19) . . ?
O10A Cl10 O7A 108.4(17) . . ?
O6 Cl1 O3 110.8(4) . . ?
O6 Cl1 O5 112.5(7) . . ?
O6 Cl1 O4 110.2(4) . . ?
O5 Cl1 O3 105.4(6) . . ?
O4 Cl1 O3 108.3(6) . . ?
O4 Cl1 O5 109.4(7) . . ?
C76 O2 C81 115.0(5) . . ?
C18 O1 C018 113.8(5) . . ?
N11 N4 Cu2 127.6(4) . . ?
N11 N4 C89 117.1(5) . . ?
C89 N4 Cu2 113.8(4) . . ?
N4 N11 C02L 117.1(6) . . ?
N3 N12 C93 110.2(5) . . ?
C89 N12 N3 117.7(5) . . ?
C89 N12 C93 132.1(6) . . ?
N1 N5 C45 117.5(5) . . ?
N1 N5 C43 111.2(6) . . ?
C45 N5 C43 131.4(6) . . ?
N8 N2 Cu1 128.0(4) . . ?
N8 N2 C45 116.9(6) . . ?
C45 N2 Cu1 114.5(4) . . ?
N12 N3 Cu2 112.2(4) . . ?
C91 N3 Cu2 140.1(5) . . ?
C91 N3 N12 106.6(6) . . ?
N5 N1 Cu1 113.0(4) . . ?
C41 N1 Cu1 138.4(5) . . ?
C41 N1 N5 106.4(6) . . ?
C46 N8 N2 115.9(6) . . ?
C45 N6 N7 117.4(6) . . ?
C89 N9 N10 116.8(6) . . ?
N9 N10 C02L 117.6(6) . . ?
C81 C80 C85 116.2(6) . . ?
C81 C80 C77 118.1(6) . . ?
C85 C80 C77 125.7(6) . . ?
C48 C47 P3 118.4(5) . . ?
C48 C47 C52 118.3(6) . . ?
C52 C47 P3 123.2(5) . . ?
O2 C76 C75 118.9(6) . . ?
C71 C76 O2 116.7(6) . . ?
C71 C76 C75 124.4(6) . . ?
O2 C81 C80 119.5(6) . . ?
C82 C81 O2 116.2(6) . . ?
C82 C81 C80 124.3(6) . . ?
O1 C18 C17 118.9(6) . . ?
C13 C18 O1 116.8(6) . . ?
C13 C18 C17 124.2(6) . . ?
C22 C018 O1 119.0(6) . . ?
C26 C018 O1 116.6(6) . . ?
C26 C018 C22 124.4(6) . . ?
C80 C85 H85 119.3 . . ?
C84 C85 C80 121.4(6) . . ?
C84 C85 H85 119.3 . . ?
C32 C33 P2 123.6(5) . . ?
C28 C33 P2 119.0(5) . . ?
C28 C33 C32 117.3(7) . . ?
N4 C89 N12 115.4(6) . . ?
N9 C89 N4 125.4(6) . . ?
N9 C89 N12 119.1(6) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C26 C25 C24 120.3(6) . . ?
C84 C83 H83 119.9 . . ?
C84 C83 C82 120.3(6) . . ?
C82 C83 H83 119.9 . . ?
C18 C13 P1 119.1(5) . . ?
C18 C13 C14 116.7(6) . . ?
C14 C13 P1 123.9(5) . . ?
C85 C84 H84 119.7 . . ?
C83 C84 C85 120.6(6) . . ?
C83 C84 H84 119.7 . . ?
C18 C17 C19 118.2(6) . . ?
C16 C17 C18 116.0(6) . . ?
C16 C17 C19 125.8(6) . . ?
C17 C16 H16 118.9 . . ?
C17 C16 C15 122.3(6) . . ?
C15 C16 H16 118.9 . . ?
N6 N7 C46 116.2(6) . . ?
C76 C75 C77 118.7(6) . . ?
C76 C75 C74 116.6(6) . . ?
C74 C75 C77 124.6(6) . . ?
C76 C71 P4 118.9(5) . . ?
C76 C71 C72 116.7(6) . . ?
C72 C71 P4 124.2(5) . . ?
C24 C23 H23 119.5 . . ?
C24 C23 C22 120.9(6) . . ?
C22 C23 H23 119.5 . . ?
C25 C24 H24 119.6 . . ?
C23 C24 C25 120.8(6) . . ?
C23 C24 H24 119.6 . . ?
C39 C34 P2 116.9(5) . . ?
C35 C34 P2 123.6(5) . . ?
C35 C34 C39 119.5(6) . . ?
C81 C82 P3 118.0(5) . . ?
C81 C82 C83 117.3(6) . . ?
C83 C82 P3 124.7(5) . . ?
C018 C22 C19 117.7(6) . . ?
C23 C22 C018 116.6(6) . . ?
C23 C22 C19 125.7(6) . . ?
C70 C65 P4 117.6(5) . . ?
C66 C65 P4 123.9(5) . . ?
C66 C65 C70 118.3(6) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 C13 121.5(6) . . ?
C15 C14 H14 119.2 . . ?
C34 C39 H39 120.4 . . ?
C34 C39 C38 119.1(6) . . ?
C38 C39 H39 120.4 . . ?
C80 C77 C78 108.5(5) . . ?
C80 C77 C79 112.7(6) . . ?
C75 C77 C80 107.4(5) . . ?
C75 C77 C78 107.7(5) . . ?
C75 C77 C79 112.4(6) . . ?
C79 C77 C78 108.0(6) . . ?
C47 C48 H48 119.6 . . ?
C49 C48 C47 120.8(6) . . ?
C49 C48 H48 119.6 . . ?
C33 C32 H32 119.7 . . ?
C31 C32 C33 120.6(7) . . ?
C31 C32 H32 119.7 . . ?
C71 C72 H72 119.5 . . ?
C73 C72 C71 121.0(6) . . ?
C73 C72 H72 119.5 . . ?
C65 C70 H70 119.8 . . ?
C69 C70 C65 120.4(7) . . ?
C69 C70 H70 119.8 . . ?
C72 C73 H73 119.8 . . ?
C72 C73 C74 120.4(6) . . ?
C74 C73 H73 119.8 . . ?
C8 C7 P1 118.3(5) . . ?
C8 C7 C12 119.4(6) . . ?
C12 C7 P1 122.2(5) . . ?
N1 C41 C42 108.9(6) . . ?
N1 C41 C40 120.2(7) . . ?
C42 C41 C40 130.8(7) . . ?
C60 C59 P4 117.6(5) . . ?
C64 C59 P4 123.5(5) . . ?
C64 C59 C60 118.8(6) . . ?
C65 C66 H66 119.2 . . ?
C67 C66 C65 121.5(6) . . ?
C67 C66 H66 119.2 . . ?
N2 C45 N5 114.7(6) . . ?
N6 C45 N5 118.9(6) . . ?
N6 C45 N2 126.3(6) . . ?
C32 C31 H31 119.9 . . ?
C32 C31 C30 120.1(7) . . ?
C30 C31 H31 119.9 . . ?
N3 C91 C92 109.7(6) . . ?
N3 C91 C90 120.8(7) . . ?
C92 C91 C90 129.4(7) . . ?
C28 C29 H29 120.3 . . ?
C28 C29 C30 119.4(7) . . ?
C30 C29 H29 120.3 . . ?
C2 C1 P1 116.5(5) . . ?
C6 C1 P1 125.6(5) . . ?
C6 C1 C2 117.8(6) . . ?
C47 C52 H52 119.6 . . ?
C51 C52 C47 120.8(6) . . ?
C51 C52 H52 119.6 . . ?
C48 C49 H49 119.9 . . ?
C48 C49 C50 120.3(6) . . ?
C50 C49 H49 119.9 . . ?
C018 C26 P2 117.9(5) . . ?
C018 C26 C25 117.0(6) . . ?
C25 C26 P2 124.9(5) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.6(7) . . ?
C3 C2 H2 119.7 . . ?
C75 C74 H74 119.6 . . ?
C73 C74 C75 120.8(6) . . ?
C73 C74 H74 119.6 . . ?
C39 C38 H38 119.5 . . ?
C37 C38 C39 121.0(7) . . ?
C37 C38 H38 119.5 . . ?
N5 C43 C44 124.2(7) . . ?
C42 C43 N5 104.6(6) . . ?
C42 C43 C44 131.2(6) . . ?
C33 C28 H28 118.8 . . ?
C29 C28 C33 122.4(7) . . ?
C29 C28 H28 118.8 . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.4(7) . . ?
C9 C8 H8 119.8 . . ?
C7 C12 H12 120.5 . . ?
C7 C12 C11 119.0(7) . . ?
C11 C12 H12 120.5 . . ?
C17 C19 C22 105.9(5) . . ?
C17 C19 C20 113.2(6) . . ?
C17 C19 C21 108.3(5) . . ?
C22 C19 C21 108.9(6) . . ?
C20 C19 C22 112.0(6) . . ?
C20 C19 C21 108.3(6) . . ?
C59 C60 H60 119.9 . . ?
C61 C60 C59 120.1(7) . . ?
C61 C60 H60 119.9 . . ?
C54 C53 P3 118.9(5) . . ?
C54 C53 C58 118.3(7) . . ?
C58 C53 P3 122.8(5) . . ?
N11 C02L N10 125.5(7) . . ?
N11 C02L H02L 117.2 . . ?
N10 C02L H02L 117.2 . . ?
C59 C64 H64 119.8 . . ?
C59 C64 C63 120.4(7) . . ?
C63 C64 H64 119.8 . . ?
C49 C50 H50 120.2 . . ?
C49 C50 C51 119.6(7) . . ?
C51 C50 H50 120.2 . . ?
C1 C6 H6 119.6 . . ?
C5 C6 C1 120.8(7) . . ?
C5 C6 H6 119.6 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C53 C54 H54 119.9 . . ?
C53 C54 C55 120.1(7) . . ?
C55 C54 H54 119.9 . . ?
C67 C68 H68 119.9 . . ?
C69 C68 H68 119.9 . . ?
C69 C68 C67 120.2(6) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 C16 119.2(6) . . ?
C14 C15 H15 120.4 . . ?
C52 C51 C50 120.2(7) . . ?
C52 C51 H51 119.9 . . ?
C50 C51 H51 119.9 . . ?
C66 C67 C68 119.4(6) . . ?
C66 C67 H67 120.3 . . ?
C68 C67 H67 120.3 . . ?
C70 C69 H69 120.0 . . ?
C68 C69 C70 120.1(6) . . ?
C68 C69 H69 120.0 . . ?
C38 C37 H37 120.1 . . ?
C38 C37 C36 119.7(7) . . ?
C36 C37 H37 120.1 . . ?
C12 C11 H11 119.4 . . ?
C10 C11 C12 121.2(7) . . ?
C10 C11 H11 119.4 . . ?
C60 C61 H61 120.0 . . ?
C62 C61 C60 119.9(7) . . ?
C62 C61 H61 120.0 . . ?
N12 C93 C94 123.9(7) . . ?
C92 C93 N12 106.0(6) . . ?
C92 C93 C94 130.0(7) . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.1(6) . . ?
C36 C35 H35 120.0 . . ?
C31 C30 H30 119.9 . . ?
C29 C30 C31 120.2(7) . . ?
C29 C30 H30 119.9 . . ?
C61 C62 H62 120.0 . . ?
C63 C62 C61 120.1(7) . . ?
C63 C62 H62 120.0 . . ?
N8 C46 N7 127.1(7) . . ?
N8 C46 H46 116.4 . . ?
N7 C46 H46 116.4 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0(7) . . ?
C10 C9 H9 120.0 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C41 C42 H42 125.5 . . ?
C43 C42 C41 108.9(6) . . ?
C43 C42 H42 125.5 . . ?
C37 C36 H36 119.7 . . ?
C35 C36 C37 120.6(7) . . ?
C35 C36 H36 119.7 . . ?
C53 C58 H58 119.4 . . ?
C57 C58 C53 121.3(7) . . ?
C57 C58 H58 119.4 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.3(7) . . ?
C4 C3 H3 119.9 . . ?
C64 C63 H63 119.7 . . ?
C62 C63 C64 120.7(7) . . ?
C62 C63 H63 119.7 . . ?
C11 C10 C9 120.0(7) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C57 C56 H56 119.6 . . ?
C55 C56 H56 119.6 . . ?
C55 C56 C57 120.7(7) . . ?
C41 C40 H40A 109.5 . . ?
C41 C40 H40B 109.5 . . ?
C41 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Cl8 C88 H88 108.6 . . ?
Cl9 C88 Cl8 110.4(4) . . ?
Cl9 C88 H88 108.6 . . ?
Cl7 C88 Cl8 110.7(4) . . ?
Cl7 C88 Cl9 110.0(4) . . ?
Cl7 C88 H88 108.6 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C58 C57 C56 119.6(8) . . ?
C58 C57 H57 120.2 . . ?
C56 C57 H57 120.2 . . ?
C91 C92 H92 126.3 . . ?
C93 C92 C91 107.5(6) . . ?
C93 C92 H92 126.3 . . ?
C54 C55 H55 120.0 . . ?
C56 C55 C54 119.9(7) . . ?
C56 C55 H55 120.0 . . ?
C6 C5 H5 119.3 . . ?
C6 C5 C4 121.3(8) . . ?
C4 C5 H5 119.3 . . ?
C91 C90 H90A 109.5 . . ?
C91 C90 H90B 109.5 . . ?
C91 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C3 C4 C5 119.2(7) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
Cl14 C86 Cl13 110.1(5) . . ?
Cl14 C86 H86 108.1 . . ?
Cl13 C86 H86 108.1 . . ?
Cl12 C86 Cl14 110.6(5) . . ?
Cl12 C86 Cl13 111.7(5) . . ?
Cl12 C86 H86 108.1 . . ?
Cl2 C87 H87 109.0 . . ?
Cl4 C87 Cl2 109.8(5) . . ?
Cl4 C87 H87 109.0 . . ?
Cl3 C87 Cl2 111.2(5) . . ?
Cl3 C87 Cl4 108.9(5) . . ?
Cl3 C87 H87 109.0 . . ?
O3 Cl1A O6 105.0(6) . . ?
O3 Cl1A O4A 113.9(14) . . ?
O3 Cl1A O5A 116(3) . . ?
O4A Cl1A O6 112.0(12) . . ?
O4A Cl1A O5A 111(3) . . ?
O5A Cl1A O6 98(2) . . ?
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 P2 2.2284(19) . ?
Cu1 P1 2.284(2) . ?
Cu1 N2 2.073(6) . ?
Cu1 N1 2.050(6) . ?
Cu2 P3 2.2170(18) . ?
Cu2 P4 2.2707(19) . ?
Cu2 N4 2.060(5) . ?
Cu2 N3 2.063(6) . ?
P3 C47 1.818(7) . ?
P3 C82 1.825(7) . ?
P3 C53 1.813(7) . ?
P2 C33 1.811(7) . ?
P2 C34 1.822(7) . ?
P2 C26 1.824(7) . ?
P4 C71 1.822(7) . ?
P4 C65 1.826(7) . ?
P4 C59 1.818(7) . ?
P1 C13 1.817(7) . ?
P1 C7 1.824(7) . ?
P1 C1 1.829(7) . ?
Cl10 O8 1.439(6) . ?
Cl10 O7 1.444(7) . ?
Cl10 O9 1.378(9) . ?
Cl10 O10 1.433(8) . ?
Cl10 O9A 1.452(18) . ?
Cl10 O10A 1.407(17) . ?
Cl10 O7A 1.468(18) . ?
Cl8 C88 1.764(8) . ?
Cl9 C88 1.757(8) . ?
Cl7 C88 1.745(8) . ?
Cl14 C86 1.761(9) . ?
Cl1 O6 1.401(5) . ?
Cl1 O3 1.455(6) . ?
Cl1 O5 1.438(8) . ?
Cl1 O4 1.411(7) . ?
Cl2 C87 1.749(9) . ?
Cl4 C87 1.748(9) . ?
Cl13 C86 1.764(9) . ?
Cl3 C87 1.736(9) . ?
Cl12 C86 1.722(9) . ?
O2 C76 1.388(7) . ?
O2 C81 1.389(7) . ?
O1 C18 1.387(7) . ?
O1 C018 1.401(7) . ?
O6 Cl1A 1.577(9) . ?
N4 N11 1.323(7) . ?
N4 C89 1.353(8) . ?
N11 C02L 1.324(9) . ?
N12 N3 1.373(8) . ?
N12 C89 1.371(8) . ?
N12 C93 1.393(8) . ?
N5 N1 1.366(8) . ?
N5 C45 1.383(9) . ?
N5 C43 1.400(8) . ?
N2 N8 1.341(8) . ?
N2 C45 1.349(8) . ?
N3 C91 1.316(9) . ?
N1 C41 1.328(8) . ?
N8 C46 1.323(9) . ?
O3 Cl1A 1.384(9) . ?
N6 N7 1.334(9) . ?
N6 C45 1.309(9) . ?
N9 N10 1.327(9) . ?
N9 C89 1.322(9) . ?
N10 C02L 1.340(9) . ?
C80 C81 1.391(9) . ?
C80 C85 1.394(9) . ?
C80 C77 1.528(9) . ?
C47 C48 1.391(9) . ?
C47 C52 1.397(9) . ?
C76 C75 1.392(9) . ?
C76 C71 1.379(9) . ?
C81 C82 1.384(9) . ?
C18 C13 1.380(9) . ?
C18 C17 1.403(9) . ?
C018 C22 1.395(9) . ?
C018 C26 1.384(9) . ?
C85 H85 0.9500 . ?
C85 C84 1.386(9) . ?
C33 C32 1.399(9) . ?
C33 C28 1.393(9) . ?
C25 H25 0.9500 . ?
C25 C24 1.398(9) . ?
C25 C26 1.390(9) . ?
C83 H83 0.9500 . ?
C83 C84 1.376(9) . ?
C83 C82 1.403(9) . ?
C13 C14 1.396(9) . ?
C84 H84 0.9500 . ?
C17 C16 1.385(9) . ?
C17 C19 1.512(9) . ?
C16 H16 0.9500 . ?
C16 C15 1.387(10) . ?
N7 C46 1.345(9) . ?
C75 C77 1.523(9) . ?
C75 C74 1.392(9) . ?
C71 C72 1.398(9) . ?
C23 H23 0.9500 . ?
C23 C24 1.371(10) . ?
C23 C22 1.394(9) . ?
C24 H24 0.9500 . ?
C34 C39 1.396(9) . ?
C34 C35 1.396(9) . ?
C22 C19 1.531(9) . ?
C65 C70 1.398(9) . ?
C65 C66 1.388(9) . ?
C14 H14 0.9500 . ?
C14 C15 1.381(9) . ?
C39 H39 0.9500 . ?
C39 C38 1.402(10) . ?
C77 C78 1.552(9) . ?
C77 C79 1.534(9) . ?
C48 H48 0.9500 . ?
C48 C49 1.381(10) . ?
C32 H32 0.9500 . ?
C32 C31 1.382(10) . ?
C72 H72 0.9500 . ?
C72 C73 1.374(9) . ?
C70 H70 0.9500 . ?
C70 C69 1.389(10) . ?
C73 H73 0.9500 . ?
C73 C74 1.388(10) . ?
C7 C8 1.392(9) . ?
C7 C12 1.394(9) . ?
C41 C42 1.415(10) . ?
C41 C40 1.492(10) . ?
C59 C60 1.409(9) . ?
C59 C64 1.388(9) . ?
C66 H66 0.9500 . ?
C66 C67 1.379(9) . ?
C31 H31 0.9500 . ?
C31 C30 1.383(11) . ?
C91 C92 1.419(11) . ?
C91 C90 1.490(10) . ?
C29 H29 0.9500 . ?
C29 C28 1.367(10) . ?
C29 C30 1.376(10) . ?
C1 C2 1.412(9) . ?
C1 C6 1.398(9) . ?
C52 H52 0.9500 . ?
C52 C51 1.378(10) . ?
C49 H49 0.9500 . ?
C49 C50 1.382(10) . ?
C2 H2 0.9500 . ?
C2 C3 1.379(10) . ?
C74 H74 0.9500 . ?
C38 H38 0.9500 . ?
C38 C37 1.364(10) . ?
C43 C44 1.481(10) . ?
C43 C42 1.346(11) . ?
C28 H28 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.385(10) . ?
C12 H12 0.9500 . ?
C12 C11 1.397(10) . ?
C19 C20 1.524(9) . ?
C19 C21 1.545(9) . ?
C60 H60 0.9500 . ?
C60 C61 1.400(10) . ?
C53 C54 1.387(9) . ?
C53 C58 1.397(10) . ?
C02L H02L 0.9500 . ?
C64 H64 0.9500 . ?
C64 C63 1.392(10) . ?
C50 H50 0.9500 . ?
C50 C51 1.385(10) . ?
C6 H6 0.9500 . ?
C6 C5 1.354(10) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C54 H54 0.9500 . ?
C54 C55 1.403(10) . ?
C68 H68 0.9500 . ?
C68 C67 1.391(10) . ?
C68 C69 1.377(10) . ?
C15 H15 0.9500 . ?
C51 H51 0.9500 . ?
C67 H67 0.9500 . ?
C69 H69 0.9500 . ?
C37 H37 0.9500 . ?
C37 C36 1.387(10) . ?
C11 H11 0.9500 . ?
C11 C10 1.362(11) . ?
C61 H61 0.9500 . ?
C61 C62 1.385(11) . ?
C93 C92 1.345(10) . ?
C93 C94 1.491(10) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C35 H35 0.9500 . ?
C35 C36 1.378(10) . ?
C30 H30 0.9500 . ?
C62 H62 0.9500 . ?
C62 C63 1.376(11) . ?
C46 H46 0.9500 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C9 H9 0.9500 . ?
C9 C10 1.379(11) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C42 H42 0.9500 . ?
C36 H36 0.9500 . ?
C58 H58 0.9500 . ?
C58 C57 1.375(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.376(11) . ?
C63 H63 0.9500 . ?
C10 H10 0.9500 . ?
C56 H56 0.9500 . ?
C56 C57 1.375(11) . ?
C56 C55 1.366(12) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C88 H88 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C57 H57 0.9500 . ?
C92 H92 0.9500 . ?
C55 H55 0.9500 . ?
C5 H5 0.9500 . ?
C5 C4 1.390(11) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C4 H4 0.9500 . ?
C86 H86 1.0000 . ?
C87 H87 1.0000 . ?
Cl1A O4A 1.425(13) . ?
Cl1A O5A 1.442(15) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 P2 C33 C32 171.9(5) . . . . ?
Cu1 P2 C33 C28 -6.0(6) . . . . ?
Cu1 P2 C34 C39 -36.3(6) . . . . ?
Cu1 P2 C34 C35 144.2(5) . . . . ?
Cu1 P2 C26 C018 -53.8(6) . . . . ?
Cu1 P2 C26 C25 120.9(5) . . . . ?
Cu1 P1 C13 C18 43.0(6) . . . . ?
Cu1 P1 C13 C14 -131.9(5) . . . . ?
Cu1 P1 C7 C8 62.1(6) . . . . ?
Cu1 P1 C7 C12 -113.9(5) . . . . ?
Cu1 P1 C1 C2 51.2(6) . . . . ?
Cu1 P1 C1 C6 -127.7(6) . . . . ?
Cu1 N2 N8 C46 -169.1(5) . . . . ?
Cu1 N2 C45 N5 -10.9(8) . . . . ?
Cu1 N2 C45 N6 167.4(6) . . . . ?
Cu1 N1 C41 C42 159.7(6) . . . . ?
Cu1 N1 C41 C40 -19.8(11) . . . . ?
Cu2 P3 C47 C48 17.7(6) . . . . ?
Cu2 P3 C47 C52 -158.2(5) . . . . ?
Cu2 P3 C82 C81 50.9(5) . . . . ?
Cu2 P3 C82 C83 -127.2(5) . . . . ?
Cu2 P3 C53 C54 35.2(6) . . . . ?
Cu2 P3 C53 C58 -142.6(5) . . . . ?
Cu2 P4 C71 C76 -40.4(6) . . . . ?
Cu2 P4 C71 C72 134.4(5) . . . . ?
Cu2 P4 C65 C70 -55.0(6) . . . . ?
Cu2 P4 C65 C66 120.5(6) . . . . ?
Cu2 P4 C59 C60 -52.6(6) . . . . ?
Cu2 P4 C59 C64 125.7(5) . . . . ?
Cu2 N4 N11 C02L 165.1(5) . . . . ?
Cu2 N4 C89 N12 15.7(8) . . . . ?
Cu2 N4 C89 N9 -161.6(6) . . . . ?
Cu2 N3 C91 C92 -166.4(6) . . . . ?
Cu2 N3 C91 C90 14.0(12) . . . . ?
P3 C47 C48 C49 -176.2(5) . . . . ?
P3 C47 C52 C51 176.7(5) . . . . ?
P3 C53 C54 C55 -178.0(6) . . . . ?
P3 C53 C58 C57 178.0(6) . . . . ?
P2 C33 C32 C31 179.4(5) . . . . ?
P2 C33 C28 C29 179.1(5) . . . . ?
P2 C34 C39 C38 179.5(5) . . . . ?
P2 C34 C35 C36 180.0(5) . . . . ?
P4 C71 C72 C73 -173.6(5) . . . . ?
P4 C65 C70 C69 175.8(5) . . . . ?
P4 C65 C66 C67 -175.9(6) . . . . ?
P4 C59 C60 C61 178.2(5) . . . . ?
P4 C59 C64 C63 -177.8(6) . . . . ?
P1 C13 C14 C15 173.0(5) . . . . ?
P1 C7 C8 C9 -177.7(5) . . . . ?
P1 C7 C12 C11 176.7(5) . . . . ?
P1 C1 C2 C3 -179.9(6) . . . . ?
P1 C1 C6 C5 179.5(6) . . . . ?
O2 C76 C75 C77 -0.1(9) . . . . ?
O2 C76 C75 C74 -178.9(5) . . . . ?
O2 C76 C71 P4 -7.0(8) . . . . ?
O2 C76 C71 C72 177.8(5) . . . . ?
O2 C81 C82 P3 1.3(7) . . . . ?
O2 C81 C82 C83 179.5(5) . . . . ?
O1 C18 C13 P1 4.6(8) . . . . ?
O1 C18 C13 C14 179.8(5) . . . . ?
O1 C18 C17 C16 -178.6(6) . . . . ?
O1 C18 C17 C19 0.2(9) . . . . ?
O1 C018 C22 C23 176.1(6) . . . . ?
O1 C018 C22 C19 -5.3(9) . . . . ?
O1 C018 C26 P2 -0.3(8) . . . . ?
O1 C018 C26 C25 -175.4(6) . . . . ?
N4 N11 C02L N10 -4.9(11) . . . . ?
N11 N4 C89 N12 -176.9(6) . . . . ?
N11 N4 C89 N9 5.9(10) . . . . ?
N12 N3 C91 C92 0.0(8) . . . . ?
N12 N3 C91 C90 -179.6(7) . . . . ?
N12 C93 C92 C91 1.1(9) . . . . ?
N5 N1 C41 C42 -1.0(8) . . . . ?
N5 N1 C41 C40 179.5(6) . . . . ?
N5 C43 C42 C41 -1.4(8) . . . . ?
N2 N8 C46 N7 2.0(11) . . . . ?
N3 N12 C89 N4 -4.9(9) . . . . ?
N3 N12 C89 N9 172.6(6) . . . . ?
N3 N12 C93 C92 -1.2(8) . . . . ?
N3 N12 C93 C94 176.5(7) . . . . ?
N3 C91 C92 C93 -0.7(9) . . . . ?
N1 N5 C45 N2 -2.3(9) . . . . ?
N1 N5 C45 N6 179.3(6) . . . . ?
N1 N5 C43 C44 -178.0(7) . . . . ?
N1 N5 C43 C42 0.8(8) . . . . ?
N1 C41 C42 C43 1.5(9) . . . . ?
N8 N2 C45 N5 177.5(6) . . . . ?
N8 N2 C45 N6 -4.3(11) . . . . ?
N6 N7 C46 N8 -2.6(12) . . . . ?
N9 N10 C02L N11 4.9(12) . . . . ?
N10 N9 C89 N4 -5.9(11) . . . . ?
N10 N9 C89 N12 176.9(6) . . . . ?
C80 C81 C82 P3 -178.3(5) . . . . ?
C80 C81 C82 C83 -0.1(9) . . . . ?
C80 C85 C84 C83 -0.6(10) . . . . ?
C47 P3 C82 C81 177.5(5) . . . . ?
C47 P3 C82 C83 -0.6(6) . . . . ?
C47 P3 C53 C54 -93.4(6) . . . . ?
C47 P3 C53 C58 88.7(6) . . . . ?
C47 C48 C49 C50 -1.3(10) . . . . ?
C47 C52 C51 C50 -0.2(11) . . . . ?
C76 O2 C81 C80 37.9(7) . . . . ?
C76 O2 C81 C82 -141.8(6) . . . . ?
C76 C75 C77 C80 34.9(8) . . . . ?
C76 C75 C77 C78 -81.8(7) . . . . ?
C76 C75 C77 C79 159.4(6) . . . . ?
C76 C75 C74 C73 1.0(9) . . . . ?
C76 C71 C72 C73 1.3(10) . . . . ?
C81 O2 C76 C75 -38.2(8) . . . . ?
C81 O2 C76 C71 141.9(6) . . . . ?
C81 C80 C85 C84 0.5(9) . . . . ?
C81 C80 C77 C75 -35.2(7) . . . . ?
C81 C80 C77 C78 81.0(7) . . . . ?
C81 C80 C77 C79 -159.5(6) . . . . ?
C18 O1 C018 C22 -37.4(8) . . . . ?
C18 O1 C018 C26 139.8(6) . . . . ?
C18 C13 C14 C15 -2.0(10) . . . . ?
C18 C17 C16 C15 -0.5(10) . . . . ?
C18 C17 C19 C22 -38.7(8) . . . . ?
C18 C17 C19 C20 -161.8(6) . . . . ?
C18 C17 C19 C21 78.0(7) . . . . ?
C018 O1 C18 C13 -137.6(6) . . . . ?
C018 O1 C18 C17 40.2(8) . . . . ?
C018 C22 C19 C17 41.2(8) . . . . ?
C018 C22 C19 C20 165.1(6) . . . . ?
C018 C22 C19 C21 -75.1(7) . . . . ?
C85 C80 C81 O2 -179.7(5) . . . . ?
C85 C80 C81 C82 -0.1(9) . . . . ?
C85 C80 C77 C75 145.5(6) . . . . ?
C85 C80 C77 C78 -98.3(7) . . . . ?
C85 C80 C77 C79 21.2(9) . . . . ?
C33 P2 C34 C39 92.2(5) . . . . ?
C33 P2 C34 C35 -87.2(6) . . . . ?
C33 P2 C26 C018 176.9(5) . . . . ?
C33 P2 C26 C25 -8.4(6) . . . . ?
C33 C32 C31 C30 2.9(10) . . . . ?
C89 N4 N11 C02L -0.3(9) . . . . ?
C89 N12 N3 Cu2 -8.2(7) . . . . ?
C89 N12 N3 C91 -178.9(6) . . . . ?
C89 N12 C93 C92 178.4(7) . . . . ?
C89 N12 C93 C94 -4.0(13) . . . . ?
C89 N9 N10 C02L 0.6(11) . . . . ?
C13 P1 C7 C8 -168.8(5) . . . . ?
C13 P1 C7 C12 15.2(6) . . . . ?
C13 P1 C1 C2 -75.3(6) . . . . ?
C13 P1 C1 C6 105.7(7) . . . . ?
C13 C18 C17 C16 -1.0(10) . . . . ?
C13 C18 C17 C19 177.8(6) . . . . ?
C13 C14 C15 C16 0.6(10) . . . . ?
C84 C83 C82 P3 178.1(5) . . . . ?
C84 C83 C82 C81 -0.1(9) . . . . ?
C17 C18 C13 P1 -173.0(5) . . . . ?
C17 C18 C13 C14 2.2(10) . . . . ?
C17 C16 C15 C14 0.7(10) . . . . ?
C16 C17 C19 C22 140.0(7) . . . . ?
C16 C17 C19 C20 16.8(10) . . . . ?
C16 C17 C19 C21 -103.3(7) . . . . ?
N7 N6 C45 N5 -178.1(6) . . . . ?
N7 N6 C45 N2 3.8(11) . . . . ?
C75 C76 C71 P4 173.1(5) . . . . ?
C75 C76 C71 C72 -2.1(10) . . . . ?
C71 P4 C65 C70 69.0(6) . . . . ?
C71 P4 C65 C66 -115.5(6) . . . . ?
C71 P4 C59 C60 179.8(5) . . . . ?
C71 P4 C59 C64 -1.9(6) . . . . ?
C71 C76 C75 C77 179.8(6) . . . . ?
C71 C76 C75 C74 0.9(10) . . . . ?
C71 C72 C73 C74 0.5(10) . . . . ?
C23 C22 C19 C17 -140.3(7) . . . . ?
C23 C22 C19 C20 -16.4(9) . . . . ?
C23 C22 C19 C21 103.4(8) . . . . ?
C24 C25 C26 P2 -175.6(5) . . . . ?
C24 C25 C26 C018 -0.9(9) . . . . ?
C24 C23 C22 C018 -0.6(10) . . . . ?
C24 C23 C22 C19 -179.1(6) . . . . ?
C34 P2 C33 C32 47.5(6) . . . . ?
C34 P2 C33 C28 -130.4(5) . . . . ?
C34 P2 C26 C018 67.5(6) . . . . ?
C34 P2 C26 C25 -117.8(6) . . . . ?
C34 C39 C38 C37 0.2(10) . . . . ?
C34 C35 C36 C37 0.7(11) . . . . ?
C82 P3 C47 C48 -106.4(5) . . . . ?
C82 P3 C47 C52 77.7(6) . . . . ?
C82 P3 C53 C54 156.8(5) . . . . ?
C82 P3 C53 C58 -21.1(7) . . . . ?
C82 C83 C84 C85 0.4(10) . . . . ?
C22 C018 C26 P2 176.8(5) . . . . ?
C22 C018 C26 C25 1.7(10) . . . . ?
C22 C23 C24 C25 1.3(10) . . . . ?
C65 P4 C71 C76 -162.4(5) . . . . ?
C65 P4 C71 C72 12.4(6) . . . . ?
C65 P4 C59 C60 70.8(6) . . . . ?
C65 P4 C59 C64 -110.9(6) . . . . ?
C65 C70 C69 C68 -0.3(11) . . . . ?
C65 C66 C67 C68 1.0(11) . . . . ?
C39 C34 C35 C36 0.5(10) . . . . ?
C39 C38 C37 C36 1.0(11) . . . . ?
C77 C80 C81 O2 0.9(8) . . . . ?
C77 C80 C81 C82 -179.5(6) . . . . ?
C77 C80 C85 C84 179.7(6) . . . . ?
C77 C75 C74 C73 -177.7(6) . . . . ?
C48 C47 C52 C51 0.8(10) . . . . ?
C48 C49 C50 C51 2.0(10) . . . . ?
C32 C33 C28 C29 1.0(10) . . . . ?
C32 C31 C30 C29 -1.4(10) . . . . ?
C72 C73 C74 C75 -1.7(10) . . . . ?
C70 C65 C66 C67 -0.4(10) . . . . ?
C7 P1 C13 C18 -83.5(6) . . . . ?
C7 P1 C13 C14 101.6(6) . . . . ?
C7 P1 C1 C2 173.7(6) . . . . ?
C7 P1 C1 C6 -5.3(7) . . . . ?
C7 C8 C9 C10 1.3(11) . . . . ?
C7 C12 C11 C10 0.4(11) . . . . ?
C59 P4 C71 C76 87.2(6) . . . . ?
C59 P4 C71 C72 -98.0(6) . . . . ?
C59 P4 C65 C70 179.6(5) . . . . ?
C59 P4 C65 C66 -4.8(7) . . . . ?
C59 C60 C61 C62 0.3(11) . . . . ?
C59 C64 C63 C62 -0.9(11) . . . . ?
C66 C65 C70 C69 0.0(10) . . . . ?
C45 N5 N1 Cu1 14.3(7) . . . . ?
C45 N5 N1 C41 -179.5(6) . . . . ?
C45 N5 C43 C44 1.5(12) . . . . ?
C45 N5 C43 C42 -179.6(7) . . . . ?
C45 N2 N8 C46 1.2(9) . . . . ?
C45 N6 N7 C46 -0.3(10) . . . . ?
C1 P1 C13 C18 167.3(5) . . . . ?
C1 P1 C13 C14 -7.6(6) . . . . ?
C1 P1 C7 C8 -61.1(6) . . . . ?
C1 P1 C7 C12 122.9(6) . . . . ?
C1 C2 C3 C4 1.2(12) . . . . ?
C1 C6 C5 C4 -0.5(13) . . . . ?
C52 C47 C48 C49 -0.1(10) . . . . ?
C49 C50 C51 C52 -1.2(11) . . . . ?
C26 P2 C33 C32 -61.9(6) . . . . ?
C26 P2 C33 C28 120.2(5) . . . . ?
C26 P2 C34 C39 -158.8(5) . . . . ?
C26 P2 C34 C35 21.8(6) . . . . ?
C26 C018 C22 C23 -0.9(10) . . . . ?
C26 C018 C22 C19 177.7(6) . . . . ?
C26 C25 C24 C23 -0.5(10) . . . . ?
C2 C1 C6 C5 0.5(11) . . . . ?
C2 C3 C4 C5 -1.1(13) . . . . ?
C74 C75 C77 C80 -146.4(6) . . . . ?
C74 C75 C77 C78 96.9(7) . . . . ?
C74 C75 C77 C79 -21.9(9) . . . . ?
C38 C37 C36 C35 -1.4(11) . . . . ?
C43 N5 N1 Cu1 -166.0(4) . . . . ?
C43 N5 N1 C41 0.1(8) . . . . ?
C43 N5 C45 N2 178.1(7) . . . . ?
C43 N5 C45 N6 -0.2(11) . . . . ?
C28 C33 C32 C31 -2.6(9) . . . . ?
C28 C29 C30 C31 -0.2(10) . . . . ?
C8 C7 C12 C11 0.7(10) . . . . ?
C8 C9 C10 C11 -0.2(11) . . . . ?
C12 C7 C8 C9 -1.6(10) . . . . ?
C12 C11 C10 C9 -0.7(12) . . . . ?
C19 C17 C16 C15 -179.2(6) . . . . ?
C60 C59 C64 C63 0.5(10) . . . . ?
C60 C61 C62 C63 -0.7(11) . . . . ?
C53 P3 C47 C48 146.2(5) . . . . ?
C53 P3 C47 C52 -29.7(6) . . . . ?
C53 P3 C82 C81 -73.2(5) . . . . ?
C53 P3 C82 C83 108.6(6) . . . . ?
C53 C54 C55 C56 0.8(11) . . . . ?
C53 C58 C57 C56 -1.0(13) . . . . ?
C64 C59 C60 C61 -0.1(10) . . . . ?
C6 C1 C2 C3 -0.9(11) . . . . ?
C6 C5 C4 C3 0.7(13) . . . . ?
C54 C53 C58 C57 0.1(11) . . . . ?
C67 C68 C69 C70 1.0(11) . . . . ?
C69 C68 C67 C66 -1.3(11) . . . . ?
C61 C62 C63 C64 1.1(12) . . . . ?
C93 N12 N3 Cu2 171.3(5) . . . . ?
C93 N12 N3 C91 0.7(8) . . . . ?
C93 N12 C89 N4 175.7(7) . . . . ?
C93 N12 C89 N9 -6.9(12) . . . . ?
C35 C34 C39 C38 -1.0(10) . . . . ?
C30 C29 C28 C33 0.4(10) . . . . ?
C44 C43 C42 C41 177.3(8) . . . . ?
C58 C53 C54 C55 -0.1(10) . . . . ?
C40 C41 C42 C43 -179.0(8) . . . . ?
C57 C56 C55 C54 -1.7(12) . . . . ?
C55 C56 C57 C58 1.8(13) . . . . ?
C90 C91 C92 C93 178.8(8) . . . . ?
C94 C93 C92 C91 -176.3(8) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 37.4 0.0 ?
2 0.074 0.077 0.015 57.9 0.0 ?
3 0.076 0.444 0.823 199.4 59.1 '1 CHCl3'
4 -0.076 0.556 0.177 199.4 59.4 '1 CHCl3'
5 -0.074 0.923 -0.015 57.9 0.0 ?
6 0.424 -0.056 0.677 199.4 59.0 '1 CHCl3'
7 0.426 0.577 0.485 57.9 0.0 ?
8 0.500 0.500 0.000 37.4 0.0 ?
9 0.576 0.056 0.323 199.4 58.6 '1 CHCl3'
10 0.574 0.423 0.515 57.9 0.0 ?
