#------------------------------------------------------------------------------
#$Date: 2025-01-06 14:34:09 +0200 (Mon, 06 Jan 2025) $
#$Revision: 297122 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/73/7717320.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_7717320
loop_
_publ_author_name
'Chen, Zhun'
'Xu, Wei'
'Zhu, Ruiqin'
'Liu, Li'
'Zhong, Xin-Xin'
'Li, Fa-Bao'
'Zhou, Guijiang'
'Qin, Hai-Mei'
_publ_section_title
;
 Heteroleptic mononuclear Cu(I) halide complexes containing carbazolyl
 substituted phenyl diphosphine and monophosphine: structures and
 photophysical and electroluminescent properties.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              19299
_journal_page_last               19313
_journal_paper_doi               10.1039/d4dt02469a
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C72 H53 Br Cu N2 P3, C H2 Cl2'
_chemical_formula_sum            'C73 H55 Br Cl2 Cu N2 P3'
_chemical_formula_weight         1267.45
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-04-24
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2023-07-24 deposited with the CCDC.	2024-10-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.0320(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.31050(10)
_cell_length_b                   16.27350(10)
_cell_length_c                   37.9409(2)
_cell_measurement_reflns_used    32887
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.5100
_cell_measurement_theta_min      2.3460
_cell_volume                     6350.27(8)
_computing_cell_refinement       'CrysAlisPro 1.171.41.49a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.41.49a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.41.49a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     51.00  76.00   0.50    0.06    --   47.70  65.00 -94.00   50
  2  ω     97.00 123.00   0.50    0.26    --  106.49  30.00-150.00   52
  3  ω    101.00 177.00   0.50    0.26    --  106.49  15.00-180.00  152
  4  ω    147.00 174.00   0.50    0.26    --  106.49  30.00-150.00   54
  5  ω     89.00 154.00   0.50    0.26    --  106.49  65.00 -94.00  130
  6  ω     97.00 161.00   0.50    0.26    --  106.49  15.00  30.00  128
  7  ω     36.00  94.00   0.50    0.06    --   47.70-125.00 120.00  116
  8  ω    -44.00 -18.00   0.50    0.26    --  -86.25  45.00  90.00   52
  9  ω    -46.00 -14.00   0.50    0.26    --  -86.25  45.00  60.00   64
 10  ω    -63.00  22.00   0.50    0.06    --  -47.70  65.00 -94.00  170
 11  ω    -51.00 -25.00   0.50    0.26    --  -86.25  45.00-120.00   52
 12  ω    -67.00 -19.00   0.50    0.26    --  -86.25  65.00 -94.00   96
 13  ω    -65.00 -39.00   0.50    0.06    --  -47.70 -65.00 129.00   52
 14  ω   -119.00 -75.00   0.50    0.06    --  -47.70-125.00 -60.00   88
 15  ω   -159.00-116.00   0.50    0.26    --  -86.25 -94.00-150.00   86
 16  ω   -159.00-103.00   0.50    0.26    --  -86.25-125.00 -30.00  112
 17  ω   -138.00-113.00   0.50    0.26    --  -86.25 -65.00 129.00   50
 18  ω   -113.00 -69.00   0.50    0.06    --  -47.70 -65.00 129.00   88
 19  ω     35.00  85.00   0.50    0.26    --  106.49 -77.00 -30.00  100
 20  ω     34.00 105.00   0.50    0.26    --  106.49 -77.00 120.00  142
 21  ω     34.00  74.00   0.50    0.26    --  106.49 -65.00 129.00   80
 22  ω     37.00  71.00   0.50    0.26    --  106.49 -61.00  60.00   68
 23  ω     44.00  71.00   0.50    0.26    --  106.49 -61.00 -30.00   54
 24  ω     37.00  62.00   0.50    0.26    --  106.49 -61.00 -90.00   50
 25  ω     43.00 105.00   0.50    0.26    --  106.49 -77.00-150.00  124
 26  ω     35.00  60.00   0.50    0.26    --  106.49 -61.00-180.00   50
 27  ω    140.00 169.00   0.50    0.26    --  106.49 125.00  60.00   58
 28  ω     95.00 122.00   0.50    0.26    --  106.49 125.00  60.00   54
 29  ω      2.00  27.00   0.50    0.06    --   47.70 -65.00 129.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0762370000
_diffrn_orient_matrix_UB_12      0.0679350000
_diffrn_orient_matrix_UB_13      -0.0207531000
_diffrn_orient_matrix_UB_21      -0.0713034000
_diffrn_orient_matrix_UB_22      0.0213564000
_diffrn_orient_matrix_UB_23      0.0331501000
_diffrn_orient_matrix_UB_31      0.1074431000
_diffrn_orient_matrix_UB_32      0.0623759000
_diffrn_orient_matrix_UB_33      0.0112675000
_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  0.0434
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            52968
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.704
_diffrn_reflns_theta_min         2.956
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.045
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48555
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.49a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_description       block
_exptl_crystal_F_000             2600
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.653
_refine_diff_density_min         -1.072
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     739
_refine_ls_number_reflns         12814
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0359
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0433P)²+6.3430P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.0941
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11760
_reflns_number_total             12814
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02469a2.cif
_cod_data_source_block           xw-s2-br
_cod_depositor_comments
'Adding full bibliography for 7717316--7717322.cif.'
_cod_database_code               7717320
_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   0.462
_shelx_estimated_absorpt_t_min   0.311
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C73(H73A,H73B)
2.b Aromatic/amide H refined with riding coordinates:
 C48(H48), C45(H45), C18(H18), C30(H30), C6(H6), C20(H20), C71(H71), C38(H38),
 C62(H62), C58(H58), C42(H42), C2(H2), C5(H5), C50(H50), C57(H57), C36(H36),
 C40(H40), C59(H59), C56(H56), C29(H29), C26(H26), C39(H39), C24(H24), C12(H12),
  C8(H8), C32(H32), C33(H33), C63(H63), C41(H41), C21(H21), C10(H10), C70(H70),
 C51(H51), C3(H3), C53(H53), C9(H9), C69(H69), C68(H68), C17(H17), C27(H27),
 C22(H22), C35(H35), C28(H28), C34(H34), C52(H52), C4(H4), C11(H11), C23(H23),
 C65(H65), C64(H64), C14(H14), C16(H16), C15(H15)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.977
_oxdiff_exptl_absorpt_empirical_full_min 0.691
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.01858(2) 0.51724(2) 0.33791(2) 0.01772(6) Uani 1 1 d . . . . .
Cu1 Cu 0.25497(3) 0.50841(2) 0.33886(2) 0.01179(7) Uani 1 1 d . . . . .
P3 P 0.35836(4) 0.52810(3) 0.39340(2) 0.01084(9) Uani 1 1 d . . . . .
P2 P 0.34819(4) 0.62537(3) 0.31950(2) 0.01117(9) Uani 1 1 d . . . . .
P1 P 0.28887(4) 0.39359(3) 0.30707(2) 0.01208(9) Uani 1 1 d . . . . .
Cl2 Cl -0.10974(8) 0.67908(5) 0.42830(3) 0.0588(2) Uani 1 1 d . . . . .
Cl1 Cl 0.06207(10) 0.77788(5) 0.38879(3) 0.0722(3) Uani 1 1 d . . . . .
N1 N 0.50271(16) 0.88896(9) 0.38745(4) 0.0142(3) Uani 1 1 d . . . . .
N2 N 0.45971(16) 0.81448(10) 0.45509(4) 0.0153(3) Uani 1 1 d . . . . .
C48 C 0.44102(18) 0.76016(11) 0.36003(5) 0.0137(4) Uani 1 1 d . . . . .
H48 H 0.448846 0.786087 0.337843 0.016 Uiso 1 1 calc R U . . .
C47 C 0.46691(17) 0.80512(11) 0.39066(5) 0.0131(3) Uani 1 1 d . . . . .
C46 C 0.45127(18) 0.76784(12) 0.42355(5) 0.0143(4) Uani 1 1 d . . . . .
C45 C 0.42170(18) 0.68431(11) 0.42456(5) 0.0137(4) Uani 1 1 d . . . . .
H45 H 0.417287 0.658046 0.446802 0.016 Uiso 1 1 calc R U . . .
C43 C 0.40375(17) 0.67785(11) 0.36081(5) 0.0125(3) Uani 1 1 d . . . . .
C44 C 0.39842(17) 0.63833(11) 0.39376(5) 0.0125(3) Uani 1 1 d . . . . .
C37 C 0.28020(18) 0.50695(11) 0.43422(5) 0.0140(4) Uani 1 1 d . . . . .
C1 C 0.45205(18) 0.34988(12) 0.31185(5) 0.0149(4) Uani 1 1 d . . . . .
C18 C 0.16437(19) 0.46626(12) 0.24781(5) 0.0178(4) Uani 1 1 d . . . . .
H18 H 0.116570 0.494705 0.264509 0.021 Uiso 1 1 calc R U . . .
C49 C 0.62046(19) 0.92441(12) 0.39968(5) 0.0152(4) Uani 1 1 d . . . . .
C30 C 0.4783(2) 0.57858(12) 0.26188(5) 0.0177(4) Uani 1 1 d . . . . .
H30 H 0.393469 0.565966 0.251980 0.021 Uiso 1 1 calc R U . . .
C25 C 0.49432(18) 0.61383(11) 0.29554(5) 0.0143(4) Uani 1 1 d . . . . .
C72 C 0.53235(19) 0.79505(12) 0.48656(5) 0.0154(4) Uani 1 1 d . . . . .
C60 C 0.42664(19) 0.94870(11) 0.36942(5) 0.0139(4) Uani 1 1 d . . . . .
C6 C 0.4788(2) 0.26653(12) 0.30726(5) 0.0192(4) Uani 1 1 d . . . . .
H6 H 0.410337 0.229176 0.300908 0.023 Uiso 1 1 calc R U . . .
C13 C 0.25833(18) 0.40851(12) 0.25938(5) 0.0154(4) Uani 1 1 d . . . . .
C20 C 0.3273(2) 0.76681(12) 0.27619(5) 0.0183(4) Uani 1 1 d . . . . .
H20 H 0.415384 0.757649 0.271484 0.022 Uiso 1 1 calc R U . . .
C55 C 0.49305(19) 1.02441(12) 0.37213(5) 0.0152(4) Uani 1 1 d . . . . .
C61 C 0.37784(19) 0.88061(12) 0.46183(5) 0.0162(4) Uani 1 1 d . . . . .
C19 C 0.26294(19) 0.71013(12) 0.29629(5) 0.0145(4) Uani 1 1 d . . . . .
C71 C 0.6240(2) 0.73326(12) 0.49333(5) 0.0192(4) Uani 1 1 d . . . . .
H71 H 0.644821 0.695534 0.475471 0.023 Uiso 1 1 calc R U . . .
C67 C 0.5012(2) 0.85154(12) 0.51282(5) 0.0184(4) Uani 1 1 d . . . . .
C38 C 0.34616(19) 0.51300(11) 0.46778(5) 0.0157(4) Uani 1 1 d . . . . .
H38 H 0.433739 0.531518 0.469941 0.019 Uiso 1 1 calc R U . . .
C31 C 0.51669(18) 0.47916(12) 0.40309(5) 0.0143(4) Uani 1 1 d . . . . .
C7 C 0.18016(18) 0.30907(11) 0.31707(5) 0.0151(4) Uani 1 1 d . . . . .
C62 C 0.2800(2) 0.91671(12) 0.43974(5) 0.0187(4) Uani 1 1 d . . . . .
H62 H 0.260955 0.897702 0.416272 0.022 Uiso 1 1 calc R U . . .
C58 C 0.2457(2) 1.01319(13) 0.33886(5) 0.0202(4) Uani 1 1 d . . . . .
H58 H 0.161456 1.010524 0.327020 0.024 Uiso 1 1 calc R U . . .
C54 C 0.61823(19) 1.00857(12) 0.39044(5) 0.0158(4) Uani 1 1 d . . . . .
C42 C 0.15254(19) 0.47816(12) 0.43145(5) 0.0166(4) Uani 1 1 d . . . . .
H42 H 0.106740 0.474029 0.408903 0.020 Uiso 1 1 calc R U . . .
C2 C 0.55445(19) 0.40394(13) 0.32063(5) 0.0177(4) Uani 1 1 d . . . . .
H2 H 0.536734 0.460669 0.323739 0.021 Uiso 1 1 calc R U . . .
C5 C 0.6065(2) 0.23853(14) 0.31205(6) 0.0254(5) Uani 1 1 d . . . . .
H5 H 0.624748 0.181780 0.309252 0.030 Uiso 1 1 calc R U . . .
C50 C 0.7301(2) 0.88764(12) 0.41644(5) 0.0193(4) Uani 1 1 d . . . . .
H50 H 0.730549 0.831161 0.422776 0.023 Uiso 1 1 calc R U . . .
C57 C 0.3080(2) 1.08934(13) 0.34258(5) 0.0203(4) Uani 1 1 d . . . . .
H57 H 0.264915 1.137452 0.333724 0.024 Uiso 1 1 calc R U . . .
C36 C 0.5166(2) 0.39625(12) 0.41251(5) 0.0192(4) Uani 1 1 d . . . . .
H36 H 0.436370 0.368825 0.414934 0.023 Uiso 1 1 calc R U . . .
C40 C 0.1575(2) 0.46262(13) 0.49462(6) 0.0215(4) Uani 1 1 d . . . . .
H40 H 0.115522 0.447294 0.515134 0.026 Uiso 1 1 calc R U . . .
C59 C 0.30350(19) 0.94136(12) 0.35202(5) 0.0178(4) Uani 1 1 d . . . . .
H59 H 0.261160 0.889666 0.349293 0.021 Uiso 1 1 calc R U . . .
C56 C 0.4314(2) 1.09539(12) 0.35894(5) 0.0186(4) Uani 1 1 d . . . . .
H56 H 0.473787 1.147158 0.361193 0.022 Uiso 1 1 calc R U . . .
C29 C 0.5854(2) 0.56187(13) 0.24283(6) 0.0237(4) Uani 1 1 d . . . . .
H29 H 0.573642 0.538147 0.219947 0.028 Uiso 1 1 calc R U . . .
C26 C 0.61959(19) 0.63236(12) 0.30967(5) 0.0182(4) Uani 1 1 d . . . . .
H26 H 0.631928 0.656782 0.332400 0.022 Uiso 1 1 calc R U . . .
C39 C 0.2841(2) 0.49206(12) 0.49782(5) 0.0188(4) Uani 1 1 d . . . . .
H39 H 0.328146 0.497881 0.520524 0.023 Uiso 1 1 calc R U . . .
C24 C 0.1323(2) 0.72273(13) 0.30217(5) 0.0200(4) Uani 1 1 d . . . . .
H24 H 0.086845 0.683685 0.315264 0.024 Uiso 1 1 calc R U . . .
C12 C 0.1512(2) 0.29846(12) 0.35220(6) 0.0206(4) Uani 1 1 d . . . . .
H12 H 0.189337 0.333943 0.369909 0.025 Uiso 1 1 calc R U . . .
C8 C 0.12054(19) 0.25801(12) 0.29122(6) 0.0192(4) Uani 1 1 d . . . . .
H8 H 0.139068 0.264574 0.267209 0.023 Uiso 1 1 calc R U . . .
C32 C 0.63470(19) 0.51865(13) 0.39946(5) 0.0173(4) Uani 1 1 d . . . . .
H32 H 0.636295 0.575227 0.393332 0.021 Uiso 1 1 calc R U . . .
C33 C 0.7512(2) 0.47460(14) 0.40488(6) 0.0224(4) Uani 1 1 d . . . . .
H33 H 0.831806 0.501318 0.402098 0.027 Uiso 1 1 calc R U . . .
C63 C 0.2116(2) 0.98157(13) 0.45339(6) 0.0243(4) Uani 1 1 d . . . . .
H63 H 0.144372 1.007327 0.438940 0.029 Uiso 1 1 calc R U . . .
C41 C 0.0921(2) 0.45550(13) 0.46158(6) 0.0206(4) Uani 1 1 d . . . . .
H41 H 0.005577 0.435039 0.459524 0.025 Uiso 1 1 calc R U . . .
C21 C 0.2631(2) 0.83678(13) 0.26297(5) 0.0233(4) Uani 1 1 d . . . . .
H21 H 0.307755 0.875670 0.249606 0.028 Uiso 1 1 calc R U . . .
C10 C 0.0082(2) 0.18636(13) 0.33566(6) 0.0251(5) Uani 1 1 d . . . . .
H10 H -0.049731 0.144314 0.341953 0.030 Uiso 1 1 calc R U . . .
C66 C 0.4035(2) 0.90619(12) 0.49701(5) 0.0196(4) Uani 1 1 d . . . . .
C70 C 0.6839(2) 0.72893(13) 0.52731(6) 0.0234(4) Uani 1 1 d . . . . .
H70 H 0.746062 0.686957 0.532823 0.028 Uiso 1 1 calc R U . . .
C51 C 0.8383(2) 0.93678(14) 0.42347(6) 0.0250(4) Uani 1 1 d . . . . .
H51 H 0.914905 0.913253 0.434611 0.030 Uiso 1 1 calc R U . . .
C3 C 0.6817(2) 0.37596(14) 0.32487(5) 0.0224(4) Uani 1 1 d . . . . .
H3 H 0.750901 0.413320 0.330462 0.027 Uiso 1 1 calc R U . . .
C53 C 0.7286(2) 1.05680(13) 0.39820(6) 0.0217(4) Uani 1 1 d . . . . .
H53 H 0.728625 1.113548 0.392326 0.026 Uiso 1 1 calc R U . . .
C9 C 0.0338(2) 0.19736(13) 0.30055(6) 0.0241(4) Uani 1 1 d . . . . .
H9 H -0.007971 0.163440 0.282808 0.029 Uiso 1 1 calc R U . . .
C69 C 0.6544(2) 0.78529(13) 0.55363(6) 0.0249(5) Uani 1 1 d . . . . .
H69 H 0.697425 0.781201 0.576539 0.030 Uiso 1 1 calc R U . . .
C68 C 0.5640(2) 0.84633(13) 0.54661(5) 0.0239(4) Uani 1 1 d . . . . .
H68 H 0.544452 0.884391 0.564474 0.029 Uiso 1 1 calc R U . . .
C17 C 0.1407(2) 0.48214(13) 0.21196(6) 0.0234(4) Uani 1 1 d . . . . .
H17 H 0.076229 0.521179 0.204323 0.028 Uiso 1 1 calc R U . . .
C27 C 0.7266(2) 0.61501(14) 0.29041(6) 0.0257(5) Uani 1 1 d . . . . .
H27 H 0.811782 0.627421 0.300115 0.031 Uiso 1 1 calc R U . . .
C22 C 0.1342(2) 0.84956(13) 0.26932(6) 0.0248(5) Uani 1 1 d . . . . .
H22 H 0.090461 0.897334 0.260334 0.030 Uiso 1 1 calc R U . . .
C35 C 0.6326(2) 0.35350(14) 0.41838(6) 0.0247(4) Uani 1 1 d . . . . .
H35 H 0.631668 0.297378 0.425249 0.030 Uiso 1 1 calc R U . . .
C28 C 0.7092(2) 0.57983(14) 0.25724(6) 0.0269(5) Uani 1 1 d . . . . .
H28 H 0.782552 0.567949 0.244285 0.032 Uiso 1 1 calc R U . . .
C34 C 0.7497(2) 0.39275(14) 0.41422(6) 0.0252(5) Uani 1 1 d . . . . .
H34 H 0.829060 0.363258 0.417809 0.030 Uiso 1 1 calc R U . . .
C52 C 0.8378(2) 1.02029(14) 0.41458(7) 0.0262(5) Uani 1 1 d . . . . .
H52 H 0.913685 1.052328 0.419903 0.031 Uiso 1 1 calc R U . . .
C4 C 0.7069(2) 0.29272(15) 0.32084(6) 0.0259(5) Uani 1 1 d . . . . .
H4 H 0.793566 0.272938 0.324152 0.031 Uiso 1 1 calc R U . . .
C11 C 0.0673(2) 0.23668(13) 0.36156(6) 0.0256(5) Uani 1 1 d . . . . .
H11 H 0.050336 0.228920 0.385627 0.031 Uiso 1 1 calc R U . . .
C23 C 0.0687(2) 0.79293(14) 0.28874(6) 0.0266(5) Uani 1 1 d . . . . .
H23 H -0.019921 0.801923 0.292935 0.032 Uiso 1 1 calc R U . . .
C65 C 0.3345(2) 0.97230(13) 0.50992(6) 0.0251(5) Uani 1 1 d . . . . .
H65 H 0.352743 0.991215 0.533435 0.030 Uiso 1 1 calc R U . . .
C64 C 0.2394(2) 1.00983(14) 0.48799(6) 0.0275(5) Uani 1 1 d . . . . .
H64 H 0.192567 1.055161 0.496458 0.033 Uiso 1 1 calc R U . . .
C14 C 0.3268(2) 0.36800(17) 0.23437(6) 0.0319(5) Uani 1 1 d . . . . .
H14 H 0.390830 0.328489 0.241790 0.038 Uiso 1 1 calc R U . . .
C16 C 0.2100(2) 0.44175(16) 0.18722(6) 0.0301(5) Uani 1 1 d . . . . .
H16 H 0.193978 0.453200 0.162744 0.036 Uiso 1 1 calc R U . . .
C15 C 0.3026(3) 0.3847(2) 0.19858(6) 0.0410(7) Uani 1 1 d . . . . .
H15 H 0.350319 0.356461 0.181790 0.049 Uiso 1 1 calc R U . . .
C73 C 0.0341(3) 0.68110(18) 0.40626(8) 0.0431(6) Uani 1 1 d . . . . .
H73A H 0.108260 0.665759 0.422967 0.052 Uiso 1 1 calc R U . . .
H73B H 0.028264 0.640101 0.386936 0.052 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'
Br Br -0.6763 1.2805 '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'
P P 0.2955 0.4335 '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
P3 Cu1 Br1 114.043(16) . . ?
P2 Cu1 Br1 112.950(16) . . ?
P2 Cu1 P3 89.676(18) . . ?
P1 Cu1 Br1 103.431(16) . . ?
P1 Cu1 P3 121.26(2) . . ?
P1 Cu1 P2 115.69(2) . . ?
C44 P3 Cu1 103.51(6) . . ?
C37 P3 Cu1 122.42(7) . . ?
C37 P3 C44 106.81(8) . . ?
C37 P3 C31 100.84(9) . . ?
C31 P3 Cu1 118.29(6) . . ?
C31 P3 C44 103.06(9) . . ?
C43 P2 Cu1 103.08(6) . . ?
C25 P2 Cu1 117.20(6) . . ?
C25 P2 C43 104.69(9) . . ?
C25 P2 C19 102.93(9) . . ?
C19 P2 Cu1 125.91(7) . . ?
C19 P2 C43 99.81(8) . . ?
C1 P1 Cu1 116.40(7) . . ?
C1 P1 C13 104.09(9) . . ?
C1 P1 C7 105.09(9) . . ?
C13 P1 Cu1 113.24(6) . . ?
C7 P1 Cu1 112.95(6) . . ?
C7 P1 C13 103.84(9) . . ?
C49 N1 C47 126.46(16) . . ?
C49 N1 C60 108.71(15) . . ?
C60 N1 C47 124.74(16) . . ?
C72 N2 C46 126.70(16) . . ?
C72 N2 C61 108.09(15) . . ?
C61 N2 C46 124.34(16) . . ?
C47 C48 H48 119.1 . . ?
C47 C48 C43 121.83(17) . . ?
C43 C48 H48 119.1 . . ?
C48 C47 N1 118.14(16) . . ?
C48 C47 C46 119.32(17) . . ?
C46 C47 N1 122.47(17) . . ?
C47 C46 N2 120.99(17) . . ?
C45 C46 N2 120.04(17) . . ?
C45 C46 C47 118.91(17) . . ?
C46 C45 H45 119.1 . . ?
C44 C45 C46 121.70(17) . . ?
C44 C45 H45 119.1 . . ?
C48 C43 P2 119.83(14) . . ?
C48 C43 C44 119.00(17) . . ?
C44 C43 P2 120.93(14) . . ?
C45 C44 P3 123.68(14) . . ?
C45 C44 C43 118.89(17) . . ?
C43 C44 P3 117.43(14) . . ?
C38 C37 P3 122.74(15) . . ?
C42 C37 P3 117.99(15) . . ?
C42 C37 C38 119.11(18) . . ?
C6 C1 P1 123.72(16) . . ?
C2 C1 P1 117.04(15) . . ?
C2 C1 C6 119.24(18) . . ?
C13 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C13 120.17(19) . . ?
N1 C49 C54 108.66(16) . . ?
C50 C49 N1 129.37(18) . . ?
C50 C49 C54 121.88(18) . . ?
C25 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C29 C30 C25 120.58(19) . . ?
C30 C25 P2 116.66(15) . . ?
C26 C25 P2 124.13(15) . . ?
C26 C25 C30 119.05(18) . . ?
N2 C72 C67 108.71(16) . . ?
C71 C72 N2 129.50(18) . . ?
C71 C72 C67 121.77(18) . . ?
N1 C60 C55 108.61(16) . . ?
C59 C60 N1 129.28(17) . . ?
C59 C60 C55 122.08(18) . . ?
C1 C6 H6 120.2 . . ?
C5 C6 C1 119.6(2) . . ?
C5 C6 H6 120.2 . . ?
C18 C13 P1 117.82(15) . . ?
C14 C13 P1 123.51(16) . . ?
C14 C13 C18 118.63(18) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C21 C20 C19 120.4(2) . . ?
C60 C55 C54 106.98(16) . . ?
C56 C55 C60 119.41(18) . . ?
C56 C55 C54 133.58(18) . . ?
N2 C61 C66 108.97(17) . . ?
C62 C61 N2 129.25(18) . . ?
C62 C61 C66 121.72(18) . . ?
C20 C19 P2 122.12(15) . . ?
C20 C19 C24 119.46(18) . . ?
C24 C19 P2 118.07(15) . . ?
C72 C71 H71 121.3 . . ?
C72 C71 C70 117.32(19) . . ?
C70 C71 H71 121.3 . . ?
C72 C67 C66 107.18(17) . . ?
C68 C67 C72 119.68(18) . . ?
C68 C67 C66 133.14(19) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 C37 120.35(19) . . ?
C39 C38 H38 119.8 . . ?
C36 C31 P3 117.08(15) . . ?
C32 C31 P3 123.58(15) . . ?
C32 C31 C36 119.22(18) . . ?
C12 C7 P1 117.76(15) . . ?
C8 C7 P1 123.22(15) . . ?
C8 C7 C12 118.94(18) . . ?
C61 C62 H62 121.3 . . ?
C63 C62 C61 117.43(19) . . ?
C63 C62 H62 121.3 . . ?
C57 C58 H58 119.1 . . ?
C59 C58 H58 119.1 . . ?
C59 C58 C57 121.77(19) . . ?
C49 C54 C55 106.88(17) . . ?
C53 C54 C49 119.57(18) . . ?
C53 C54 C55 133.47(18) . . ?
C37 C42 H42 119.9 . . ?
C41 C42 C37 120.18(19) . . ?
C41 C42 H42 119.9 . . ?
C1 C2 H2 119.5 . . ?
C3 C2 C1 120.92(19) . . ?
C3 C2 H2 119.5 . . ?
C6 C5 H5 119.8 . . ?
C4 C5 C6 120.5(2) . . ?
C4 C5 H5 119.8 . . ?
C49 C50 H50 121.4 . . ?
C51 C50 C49 117.22(19) . . ?
C51 C50 H50 121.4 . . ?
C58 C57 H57 119.6 . . ?
C56 C57 C58 120.77(18) . . ?
C56 C57 H57 119.6 . . ?
C31 C36 H36 119.7 . . ?
C35 C36 C31 120.62(19) . . ?
C35 C36 H36 119.7 . . ?
C39 C40 H40 119.9 . . ?
C41 C40 H40 119.9 . . ?
C41 C40 C39 120.20(19) . . ?
C60 C59 H59 121.6 . . ?
C58 C59 C60 116.85(18) . . ?
C58 C59 H59 121.6 . . ?
C55 C56 H56 120.5 . . ?
C57 C56 C55 119.01(19) . . ?
C57 C56 H56 120.5 . . ?
C30 C29 H29 120.1 . . ?
C28 C29 C30 119.9(2) . . ?
C28 C29 H29 120.1 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 120.0(2) . . ?
C27 C26 H26 120.0 . . ?
C38 C39 H39 120.1 . . ?
C40 C39 C38 119.87(19) . . ?
C40 C39 H39 120.1 . . ?
C19 C24 H24 120.1 . . ?
C23 C24 C19 119.7(2) . . ?
C23 C24 H24 120.1 . . ?
C7 C12 H12 119.6 . . ?
C11 C12 C7 120.8(2) . . ?
C11 C12 H12 119.6 . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.1(2) . . ?
C9 C8 H8 119.9 . . ?
C31 C32 H32 120.1 . . ?
C31 C32 C33 119.72(19) . . ?
C33 C32 H32 120.1 . . ?
C32 C33 H33 119.8 . . ?
C34 C33 C32 120.4(2) . . ?
C34 C33 H33 119.8 . . ?
C62 C63 H63 119.3 . . ?
C62 C63 C64 121.5(2) . . ?
C64 C63 H63 119.3 . . ?
C42 C41 H41 119.9 . . ?
C40 C41 C42 120.26(19) . . ?
C40 C41 H41 119.9 . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.9(2) . . ?
C22 C21 H21 120.1 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C11 C10 C9 120.1(2) . . ?
C61 C66 C67 106.96(17) . . ?
C65 C66 C61 119.64(19) . . ?
C65 C66 C67 133.38(19) . . ?
C71 C70 H70 119.3 . . ?
C71 C70 C69 121.43(19) . . ?
C69 C70 H70 119.3 . . ?
C50 C51 H51 119.1 . . ?
C50 C51 C52 121.70(19) . . ?
C52 C51 H51 119.1 . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.3(2) . . ?
C4 C3 H3 120.3 . . ?
C54 C53 H53 120.7 . . ?
C52 C53 C54 118.64(19) . . ?
C52 C53 H53 120.7 . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.2(2) . . ?
C10 C9 H9 119.9 . . ?
C70 C69 H69 119.6 . . ?
C68 C69 C70 120.76(19) . . ?
C68 C69 H69 119.6 . . ?
C67 C68 H68 120.5 . . ?
C69 C68 C67 119.03(19) . . ?
C69 C68 H68 120.5 . . ?
C18 C17 H17 119.6 . . ?
C16 C17 C18 120.8(2) . . ?
C16 C17 H17 119.6 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.3(2) . . ?
C28 C27 H27 119.9 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.2(2) . . ?
C23 C22 H22 119.9 . . ?
C36 C35 H35 120.0 . . ?
C34 C35 C36 119.9(2) . . ?
C34 C35 H35 120.0 . . ?
C29 C28 H28 119.9 . . ?
C27 C28 C29 120.2(2) . . ?
C27 C28 H28 119.9 . . ?
C33 C34 C35 120.05(19) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C51 C52 H52 119.5 . . ?
C53 C52 C51 121.0(2) . . ?
C53 C52 H52 119.5 . . ?
C5 C4 C3 120.38(19) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C12 C11 H11 120.1 . . ?
C10 C11 C12 119.8(2) . . ?
C10 C11 H11 120.1 . . ?
C24 C23 H23 119.8 . . ?
C22 C23 C24 120.3(2) . . ?
C22 C23 H23 119.8 . . ?
C66 C65 H65 120.5 . . ?
C64 C65 C66 119.1(2) . . ?
C64 C65 H65 120.5 . . ?
C63 C64 H64 119.7 . . ?
C65 C64 C63 120.6(2) . . ?
C65 C64 H64 119.7 . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C15 120.7(2) . . ?
C15 C14 H14 119.7 . . ?
C17 C16 H16 120.4 . . ?
C15 C16 C17 119.1(2) . . ?
C15 C16 H16 120.4 . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.6(2) . . ?
C16 C15 H15 119.7 . . ?
Cl2 C73 H73A 109.3 . . ?
Cl2 C73 H73B 109.3 . . ?
Cl1 C73 Cl2 111.51(16) . . ?
Cl1 C73 H73A 109.3 . . ?
Cl1 C73 H73B 109.3 . . ?
H73A C73 H73B 108.0 . . ?
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
Br1 Cu1 2.4394(3) . ?
Cu1 P3 2.2828(5) . ?
Cu1 P2 2.2771(5) . ?
Cu1 P1 2.2643(5) . ?
P3 C44 1.8407(19) . ?
P3 C37 1.8282(19) . ?
P3 C31 1.8303(19) . ?
P2 C43 1.8406(19) . ?
P2 C25 1.823(2) . ?
P2 C19 1.8280(19) . ?
P1 C1 1.8240(19) . ?
P1 C13 1.831(2) . ?
P1 C7 1.831(2) . ?
Cl2 C73 1.754(3) . ?
Cl1 C73 1.741(3) . ?
N1 C47 1.421(2) . ?
N1 C49 1.394(2) . ?
N1 C60 1.397(2) . ?
N2 C46 1.414(2) . ?
N2 C72 1.400(2) . ?
N2 C61 1.402(2) . ?
C48 H48 0.9500 . ?
C48 C47 1.383(3) . ?
C48 C43 1.394(3) . ?
C47 C46 1.407(3) . ?
C46 C45 1.394(3) . ?
C45 H45 0.9500 . ?
C45 C44 1.394(3) . ?
C43 C44 1.410(3) . ?
C37 C38 1.404(3) . ?
C37 C42 1.394(3) . ?
C1 C6 1.398(3) . ?
C1 C2 1.396(3) . ?
C18 H18 0.9500 . ?
C18 C13 1.398(3) . ?
C18 C17 1.389(3) . ?
C49 C54 1.413(3) . ?
C49 C50 1.392(3) . ?
C30 H30 0.9500 . ?
C30 C25 1.399(3) . ?
C30 C29 1.388(3) . ?
C25 C26 1.396(3) . ?
C72 C71 1.391(3) . ?
C72 C67 1.409(3) . ?
C60 C55 1.410(3) . ?
C60 C59 1.394(3) . ?
C6 H6 0.9500 . ?
C6 C5 1.393(3) . ?
C13 C14 1.388(3) . ?
C20 H20 0.9500 . ?
C20 C19 1.394(3) . ?
C20 C21 1.393(3) . ?
C55 C54 1.445(3) . ?
C55 C56 1.394(3) . ?
C61 C62 1.395(3) . ?
C61 C66 1.406(3) . ?
C19 C24 1.396(3) . ?
C71 H71 0.9500 . ?
C71 C70 1.392(3) . ?
C67 C66 1.442(3) . ?
C67 C68 1.397(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.388(3) . ?
C31 C36 1.396(3) . ?
C31 C32 1.391(3) . ?
C7 C12 1.397(3) . ?
C7 C8 1.395(3) . ?
C62 H62 0.9500 . ?
C62 C63 1.390(3) . ?
C58 H58 0.9500 . ?
C58 C57 1.399(3) . ?
C58 C59 1.389(3) . ?
C54 C53 1.397(3) . ?
C42 H42 0.9500 . ?
C42 C41 1.390(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.387(3) . ?
C5 H5 0.9500 . ?
C5 C4 1.383(3) . ?
C50 H50 0.9500 . ?
C50 C51 1.383(3) . ?
C57 H57 0.9500 . ?
C57 C56 1.379(3) . ?
C36 H36 0.9500 . ?
C36 C35 1.388(3) . ?
C40 H40 0.9500 . ?
C40 C39 1.388(3) . ?
C40 C41 1.386(3) . ?
C59 H59 0.9500 . ?
C56 H56 0.9500 . ?
C29 H29 0.9500 . ?
C29 C28 1.385(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.394(3) . ?
C39 H39 0.9500 . ?
C24 H24 0.9500 . ?
C24 C23 1.396(3) . ?
C12 H12 0.9500 . ?
C12 C11 1.389(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.394(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.402(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.379(3) . ?
C63 H63 0.9500 . ?
C63 C64 1.402(3) . ?
C41 H41 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.383(3) . ?
C10 H10 0.9500 . ?
C10 C9 1.387(3) . ?
C10 C11 1.387(3) . ?
C66 C65 1.397(3) . ?
C70 H70 0.9500 . ?
C70 C69 1.405(3) . ?
C51 H51 0.9500 . ?
C51 C52 1.400(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.390(3) . ?
C53 H53 0.9500 . ?
C53 C52 1.381(3) . ?
C9 H9 0.9500 . ?
C69 H69 0.9500 . ?
C69 C68 1.376(3) . ?
C68 H68 0.9500 . ?
C17 H17 0.9500 . ?
C17 C16 1.385(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.383(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.385(3) . ?
C35 H35 0.9500 . ?
C35 C34 1.385(3) . ?
C28 H28 0.9500 . ?
C34 H34 0.9500 . ?
C52 H52 0.9500 . ?
C4 H4 0.9500 . ?
C11 H11 0.9500 . ?
C23 H23 0.9500 . ?
C65 H65 0.9500 . ?
C65 C64 1.383(3) . ?
C64 H64 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.390(3) . ?
C16 H16 0.9500 . ?
C16 C15 1.379(4) . ?
C15 H15 0.9500 . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
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 P3 C44 C45 157.49(15) . . . . ?
Cu1 P3 C44 C43 -21.60(15) . . . . ?
Cu1 P3 C37 C38 175.09(13) . . . . ?
Cu1 P3 C37 C42 -0.32(18) . . . . ?
Cu1 P3 C31 C36 -80.61(16) . . . . ?
Cu1 P3 C31 C32 95.38(17) . . . . ?
Cu1 P2 C43 C48 -166.14(14) . . . . ?
Cu1 P2 C43 C44 8.18(16) . . . . ?
Cu1 P2 C25 C30 69.47(16) . . . . ?
Cu1 P2 C25 C26 -105.79(16) . . . . ?
Cu1 P2 C19 C20 -160.22(13) . . . . ?
Cu1 P2 C19 C24 26.65(18) . . . . ?
Cu1 P1 C1 C6 152.31(15) . . . . ?
Cu1 P1 C1 C2 -27.65(17) . . . . ?
Cu1 P1 C13 C18 -30.37(17) . . . . ?
Cu1 P1 C13 C14 147.05(18) . . . . ?
Cu1 P1 C7 C12 -38.34(17) . . . . ?
Cu1 P1 C7 C8 138.35(15) . . . . ?
P3 C37 C38 C39 -176.59(15) . . . . ?
P3 C37 C42 C41 175.30(15) . . . . ?
P3 C31 C36 C35 176.46(16) . . . . ?
P3 C31 C32 C33 -175.16(15) . . . . ?
P2 C43 C44 P3 9.2(2) . . . . ?
P2 C43 C44 C45 -169.90(14) . . . . ?
P2 C25 C26 C27 174.57(16) . . . . ?
P2 C19 C24 C23 171.52(16) . . . . ?
P1 C1 C6 C5 -178.93(16) . . . . ?
P1 C1 C2 C3 179.86(15) . . . . ?
P1 C13 C14 C15 -177.3(2) . . . . ?
P1 C7 C12 C11 178.64(16) . . . . ?
P1 C7 C8 C9 -176.83(15) . . . . ?
N1 C47 C46 N2 5.5(3) . . . . ?
N1 C47 C46 C45 -177.15(17) . . . . ?
N1 C49 C54 C55 0.5(2) . . . . ?
N1 C49 C54 C53 -176.60(18) . . . . ?
N1 C49 C50 C51 175.2(2) . . . . ?
N1 C60 C55 C54 4.1(2) . . . . ?
N1 C60 C55 C56 -174.19(17) . . . . ?
N1 C60 C59 C58 174.54(19) . . . . ?
N2 C46 C45 C44 172.81(17) . . . . ?
N2 C72 C71 C70 178.8(2) . . . . ?
N2 C72 C67 C66 1.5(2) . . . . ?
N2 C72 C67 C68 -178.33(19) . . . . ?
N2 C61 C62 C63 179.1(2) . . . . ?
N2 C61 C66 C67 -2.3(2) . . . . ?
N2 C61 C66 C65 179.3(2) . . . . ?
C48 C47 C46 N2 -171.45(17) . . . . ?
C48 C47 C46 C45 5.9(3) . . . . ?
C48 C43 C44 P3 -176.39(14) . . . . ?
C48 C43 C44 C45 4.5(3) . . . . ?
C47 N1 C49 C54 178.60(17) . . . . ?
C47 N1 C49 C50 2.3(3) . . . . ?
C47 N1 C60 C55 179.52(17) . . . . ?
C47 N1 C60 C59 1.6(3) . . . . ?
C47 C48 C43 P2 171.31(14) . . . . ?
C47 C48 C43 C44 -3.1(3) . . . . ?
C47 C46 C45 C44 -4.5(3) . . . . ?
C46 N2 C72 C71 8.9(3) . . . . ?
C46 N2 C72 C67 -172.48(18) . . . . ?
C46 N2 C61 C62 -3.9(3) . . . . ?
C46 N2 C61 C66 173.12(18) . . . . ?
C46 C45 C44 P3 -179.75(14) . . . . ?
C46 C45 C44 C43 -0.7(3) . . . . ?
C43 P2 C25 C30 -177.09(14) . . . . ?
C43 P2 C25 C26 7.65(19) . . . . ?
C43 P2 C19 C20 85.65(17) . . . . ?
C43 P2 C19 C24 -87.47(16) . . . . ?
C43 C48 C47 N1 -179.22(17) . . . . ?
C43 C48 C47 C46 -2.1(3) . . . . ?
C44 P3 C37 C38 -66.15(17) . . . . ?
C44 P3 C37 C42 118.44(15) . . . . ?
C44 P3 C31 C36 165.98(15) . . . . ?
C44 P3 C31 C32 -18.03(18) . . . . ?
C37 P3 C44 C45 27.05(18) . . . . ?
C37 P3 C44 C43 -152.04(14) . . . . ?
C37 P3 C31 C36 55.69(17) . . . . ?
C37 P3 C31 C32 -128.31(17) . . . . ?
C37 C38 C39 C40 2.0(3) . . . . ?
C37 C42 C41 C40 1.1(3) . . . . ?
C1 P1 C13 C18 -157.72(15) . . . . ?
C1 P1 C13 C14 19.7(2) . . . . ?
C1 P1 C7 C12 89.56(16) . . . . ?
C1 P1 C7 C8 -93.76(17) . . . . ?
C1 C6 C5 C4 -0.9(3) . . . . ?
C1 C2 C3 C4 -1.0(3) . . . . ?
C18 C13 C14 C15 0.1(4) . . . . ?
C18 C17 C16 C15 0.6(4) . . . . ?
C49 N1 C47 C48 -117.8(2) . . . . ?
C49 N1 C47 C46 65.2(3) . . . . ?
C49 N1 C60 C55 -3.8(2) . . . . ?
C49 N1 C60 C59 178.29(19) . . . . ?
C49 C54 C53 C52 0.4(3) . . . . ?
C49 C50 C51 C52 0.8(3) . . . . ?
C30 C25 C26 C27 -0.6(3) . . . . ?
C30 C29 C28 C27 -0.6(3) . . . . ?
C25 P2 C43 C48 70.77(16) . . . . ?
C25 P2 C43 C44 -114.92(15) . . . . ?
C25 P2 C19 C20 -22.03(18) . . . . ?
C25 P2 C19 C24 164.84(15) . . . . ?
C25 C30 C29 C28 0.3(3) . . . . ?
C25 C26 C27 C28 0.3(3) . . . . ?
C72 N2 C46 C47 -131.8(2) . . . . ?
C72 N2 C46 C45 50.9(3) . . . . ?
C72 N2 C61 C62 -173.7(2) . . . . ?
C72 N2 C61 C66 3.3(2) . . . . ?
C72 C71 C70 C69 -0.8(3) . . . . ?
C72 C67 C66 C61 0.5(2) . . . . ?
C72 C67 C66 C65 178.6(2) . . . . ?
C72 C67 C68 C69 -0.6(3) . . . . ?
C60 N1 C47 C48 58.3(3) . . . . ?
C60 N1 C47 C46 -118.7(2) . . . . ?
C60 N1 C49 C54 2.0(2) . . . . ?
C60 N1 C49 C50 -174.3(2) . . . . ?
C60 C55 C54 C49 -2.8(2) . . . . ?
C60 C55 C54 C53 173.8(2) . . . . ?
C60 C55 C56 C57 -1.9(3) . . . . ?
C6 C1 C2 C3 -0.1(3) . . . . ?
C6 C5 C4 C3 -0.3(3) . . . . ?
C13 P1 C1 C6 -82.32(18) . . . . ?
C13 P1 C1 C2 97.71(16) . . . . ?
C13 P1 C7 C12 -161.42(15) . . . . ?
C13 P1 C7 C8 15.27(18) . . . . ?
C13 C18 C17 C16 -0.5(3) . . . . ?
C13 C14 C15 C16 0.0(5) . . . . ?
C20 C19 C24 C23 -1.8(3) . . . . ?
C20 C21 C22 C23 -0.1(3) . . . . ?
C55 C60 C59 C58 -3.1(3) . . . . ?
C55 C54 C53 C52 -175.8(2) . . . . ?
C61 N2 C46 C47 60.2(3) . . . . ?
C61 N2 C46 C45 -117.1(2) . . . . ?
C61 N2 C72 C71 178.5(2) . . . . ?
C61 N2 C72 C67 -2.9(2) . . . . ?
C61 C62 C63 C64 0.0(3) . . . . ?
C61 C66 C65 C64 1.9(3) . . . . ?
C19 P2 C43 C48 -35.50(17) . . . . ?
C19 P2 C43 C44 138.81(15) . . . . ?
C19 P2 C25 C30 -73.15(16) . . . . ?
C19 P2 C25 C26 111.59(17) . . . . ?
C19 C20 C21 C22 -1.0(3) . . . . ?
C19 C24 C23 C22 0.7(3) . . . . ?
C71 C72 C67 C66 -179.77(19) . . . . ?
C71 C72 C67 C68 0.4(3) . . . . ?
C71 C70 C69 C68 0.6(4) . . . . ?
C67 C72 C71 C70 0.3(3) . . . . ?
C67 C66 C65 C64 -176.0(2) . . . . ?
C38 C37 C42 C41 -0.3(3) . . . . ?
C31 P3 C44 C45 -78.72(17) . . . . ?
C31 P3 C44 C43 102.19(15) . . . . ?
C31 P3 C37 C38 41.20(17) . . . . ?
C31 P3 C37 C42 -134.21(15) . . . . ?
C31 C36 C35 C34 -1.3(3) . . . . ?
C31 C32 C33 C34 -0.8(3) . . . . ?
C7 P1 C1 C6 26.53(19) . . . . ?
C7 P1 C1 C2 -153.43(15) . . . . ?
C7 P1 C13 C18 92.51(16) . . . . ?
C7 P1 C13 C14 -90.1(2) . . . . ?
C7 C12 C11 C10 -2.0(3) . . . . ?
C7 C8 C9 C10 -1.3(3) . . . . ?
C62 C61 C66 C67 174.94(19) . . . . ?
C62 C61 C66 C65 -3.5(3) . . . . ?
C62 C63 C64 C65 -1.6(4) . . . . ?
C58 C57 C56 C55 -0.7(3) . . . . ?
C54 C49 C50 C51 -0.6(3) . . . . ?
C54 C55 C56 C57 -179.6(2) . . . . ?
C54 C53 C52 C51 -0.3(3) . . . . ?
C42 C37 C38 C39 -1.2(3) . . . . ?
C2 C1 C6 C5 1.0(3) . . . . ?
C2 C3 C4 C5 1.2(3) . . . . ?
C50 C49 C54 C55 177.18(18) . . . . ?
C50 C49 C54 C53 0.0(3) . . . . ?
C50 C51 C52 C53 -0.3(4) . . . . ?
C57 C58 C59 C60 0.5(3) . . . . ?
C36 C31 C32 C33 0.8(3) . . . . ?
C36 C35 C34 C33 1.2(3) . . . . ?
C59 C60 C55 C54 -177.84(18) . . . . ?
C59 C60 C55 C56 3.9(3) . . . . ?
C59 C58 C57 C56 1.4(3) . . . . ?
C56 C55 C54 C49 175.1(2) . . . . ?
C56 C55 C54 C53 -8.3(4) . . . . ?
C29 C30 C25 P2 -175.22(16) . . . . ?
C29 C30 C25 C26 0.3(3) . . . . ?
C26 C27 C28 C29 0.3(3) . . . . ?
C39 C40 C41 C42 -0.3(3) . . . . ?
C12 C7 C8 C9 -0.2(3) . . . . ?
C8 C7 C12 C11 1.8(3) . . . . ?
C32 C31 C36 C35 0.3(3) . . . . ?
C32 C33 C34 C35 -0.1(3) . . . . ?
C41 C40 C39 C38 -1.2(3) . . . . ?
C21 C20 C19 P2 -171.06(15) . . . . ?
C21 C20 C19 C24 2.0(3) . . . . ?
C21 C22 C23 C24 0.3(3) . . . . ?
C66 C61 C62 C63 2.5(3) . . . . ?
C66 C67 C68 C69 179.6(2) . . . . ?
C66 C65 C64 C63 0.6(4) . . . . ?
C70 C69 C68 C67 0.1(3) . . . . ?
C9 C10 C11 C12 0.5(3) . . . . ?
C68 C67 C66 C61 -179.7(2) . . . . ?
C68 C67 C66 C65 -1.6(4) . . . . ?
C17 C18 C13 P1 177.66(16) . . . . ?
C17 C18 C13 C14 0.1(3) . . . . ?
C17 C16 C15 C14 -0.3(4) . . . . ?
C11 C10 C9 C8 1.1(3) . . . . ?
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 -0.088 0.229 0.483 124.6 42.9 '1 CH2Cl2'
2 -0.088 0.271 -0.017 124.6 42.9 '1 CH2Cl2'
3 0.088 0.729 0.017 124.6 43.0 '1 CH2Cl2'
4 0.088 0.771 0.517 124.6 42.9 '1 CH2Cl2'
5 0.201 0.252 0.150 16.5 0.3 ?
6 0.201 0.248 0.650 16.5 0.0 ?
7 0.799 0.748 0.850 16.5 0.4 ?
8 0.799 0.752 0.350 16.5 0.4 ?
