#------------------------------------------------------------------------------
#$Date: 2023-10-06 02:44:33 +0300 (Fri, 06 Oct 2023) $
#$Revision: 286702 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/97/1569760.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_1569760
loop_
_publ_author_name
'Xie, Zhu-Lin'
'Gupta, Nikita'
'Niklas, Jens'
'Poluektov, Oleg G.'
'Lynch, Vincent M.'
'Glusac, Ksenija D.'
'Mulfort, Karen L.'
_publ_section_title
;
 Photochemical charge accumulation in a heteroleptic
 copper(i)-anthraquinone molecular dyad via proton-coupled electron
 transfer.
;
_journal_issue                   37
_journal_name_full               'Chemical science'
_journal_page_first              10219
_journal_page_last               10235
_journal_paper_doi               10.1039/d3sc03428c
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C56 H41 Cu N6 O2'
_chemical_formula_sum            'C56 H41 Cu N6 O2'
_chemical_formula_weight         893.49
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-11-10
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2023-06-29 deposited with the CCDC.	2023-08-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.2042(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.4587(2)
_cell_length_b                   13.34870(17)
_cell_length_c                   20.0214(2)
_cell_measurement_reflns_used    12353
_cell_measurement_temperature    100.03(13)
_cell_measurement_theta_max      76.0120
_cell_measurement_theta_min      3.1450
_cell_volume                     4299.34(9)
_computing_cell_refinement       'CrysAlisPro 1.171.42.25a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.42.25a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.42.25a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Shelxtl-Plus/XP, Bruker AXS, Inc. 2009'
_computing_publication_material  'Shelxtl-Plus, Bruker AXS, Inc. 2009'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.03(13)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -72.00  19.00   0.50   14.00    --  -48.57  80.00-146.00  182
  2  ω    -10.00  70.00   0.50   14.00    --   48.57 -80.00  90.00  160
  3  ω     47.00 132.00   0.50   47.00    --  107.75 -80.00  90.00  170
  4  ω    120.00 172.00   0.50   47.00    --  107.75  80.00-146.00  104
  5  ω    -61.00  24.00   0.50   14.00    --  -48.57  38.00 -30.00  170
  6  ω     35.00  66.00   0.50   47.00    --  107.75 -99.00-120.00   62
  7  ω     75.00 105.00   0.50   47.00    --  107.75 -99.00-120.00   60
  8  ω     37.00 123.00   0.50   47.00    --  107.75 -57.00 -60.00  172
  9  ω     95.00 177.00   0.50   47.00    --  107.75 125.00 150.00  164
 10  ω     95.00 178.00   0.50   47.00    --  107.75  19.00-150.00  166
 11  ω     95.00 176.00   0.50   47.00    --  107.75  38.00 150.00  162
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0073425000
_diffrn_orient_matrix_UB_12      -0.0873114000
_diffrn_orient_matrix_UB_13      -0.0512880000
_diffrn_orient_matrix_UB_21      0.0690088000
_diffrn_orient_matrix_UB_22      0.0470986000
_diffrn_orient_matrix_UB_23      -0.0311261000
_diffrn_orient_matrix_UB_31      0.0660066000
_diffrn_orient_matrix_UB_32      -0.0589621000
_diffrn_orient_matrix_UB_33      0.0509614000
_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  0.0212
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            23523
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.042
_diffrn_reflns_theta_min         3.166
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.133
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77120
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.25a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_description       needle
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.071
_refine_diff_density_max         0.955
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     600
_refine_ls_number_reflns         8651
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0481
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0633P)²+3.6102P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1250
_refine_ls_wR_factor_ref         0.1299
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7583
_reflns_number_total             8651
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc03428c2.cif
_cod_data_source_block           76p_auto
_cod_depositor_comments
'Adding full bibliography for 1569760--1569761.cif.'
_cod_original_cell_volume        4299.35(10)
_cod_database_code               1569760
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H N O P F Cu'
_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   0.924
_shelx_estimated_absorpt_t_min   0.797
_reflns_odcompleteness_completeness 99.03
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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
 N5-H5
 0.84 with sigma of 0.02
 O1-H14
 0.84 with sigma of 0.02
 C36-H5 \\sim C35-H5
 with sigma of 0.01
3. Others
 Sof(H14)=1-FVAR(1)
 Sof(H5)=FVAR(1)
 Uiso(H14)=Uiso(H5)=FVAR(2)
4.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5A), C6(H6), C8(H8), C9(H9), C15(H15), C17(H17), C24(H24),
  C26(H26), C31(H31), C32(H32), C33(H33), C40(H40), C41(H41), C42(H42),
 C43(H43), C47(H47), C48(H48), C52(H52), C53(H53), C54(H54)
4.b Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C28(H28A,H28B,
 H28C), C29(H29B,H29C,H29A), C30(H30A,H30B,H30C)
;
_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 1.471
_oxdiff_exptl_absorpt_empirical_full_min 0.617
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
O1 O 0.61091(11) 0.47571(15) 0.51282(8) 0.0447(4) Uani 1 1 d D . . . .
H14 H 0.592(6) 0.443(7) 0.477(3) 0.088(19) Uiso 0.37(5) 1 d D U P A 2
H5 H 0.568(3) 0.388(3) 0.4321(9) 0.088(19) Uiso 0.63(5) 1 d D U P A 1
Cu1 Cu 0.50294(2) 0.24459(2) 0.10218(2) 0.03143(11) Uani 1 1 d . . . B 1
O2 O 0.47094(13) 0.31154(16) 0.71218(8) 0.0537(5) Uani 1 1 d . . . B 1
N1 N 0.47257(11) 0.27441(13) 0.00195(8) 0.0276(4) Uani 1 1 d . . . B 1
N2 N 0.60663(11) 0.18195(14) 0.07503(8) 0.0304(4) Uani 1 1 d . . . B 1
N3 N 0.54147(11) 0.33663(14) 0.18557(8) 0.0291(4) Uani 1 1 d . . . B 1
N4 N 0.44028(12) 0.17747(15) 0.16536(9) 0.0355(4) Uani 1 1 d . . . B 1
N5 N 0.53159(12) 0.34182(15) 0.42530(8) 0.0314(4) Uani 1 1 d D . . B 1
N6 N 0.41404(13) 0.18532(16) 0.40081(9) 0.0381(4) Uani 1 1 d . . . B 1
C1 C 0.40401(13) 0.31809(16) -0.03408(10) 0.0292(4) Uani 1 1 d . . . B 1
C2 C 0.39611(13) 0.34160(18) -0.10385(10) 0.0326(5) Uani 1 1 d . . . B 1
H2 H 0.347809 0.375279 -0.127766 0.039 Uiso 1 1 calc R U . B 1
C3 C 0.45765(14) 0.31620(18) -0.13736(10) 0.0331(5) Uani 1 1 d . . . B 1
H3 H 0.451844 0.330862 -0.184570 0.040 Uiso 1 1 calc R U . B 1
C4 C 0.52947(14) 0.26817(16) -0.10095(10) 0.0299(4) Uani 1 1 d . . . B 1
C5 C 0.59786(15) 0.24015(18) -0.13114(11) 0.0355(5) Uani 1 1 d . . . B 1
H5A H 0.594383 0.251432 -0.178511 0.043 Uiso 1 1 calc R U . B 1
C6 C 0.66717(15) 0.19793(19) -0.09322(11) 0.0393(5) Uani 1 1 d . . . B 1
H6 H 0.712318 0.182256 -0.114124 0.047 Uiso 1 1 calc R U . B 1
C7 C 0.67391(14) 0.17633(18) -0.02201(11) 0.0348(5) Uani 1 1 d . . . B 1
C8 C 0.74404(15) 0.1320(2) 0.02035(12) 0.0419(5) Uani 1 1 d . . . B 1
H8 H 0.791101 0.114604 0.002326 0.050 Uiso 1 1 calc R U . B 1
C9 C 0.74382(16) 0.1144(2) 0.08750(12) 0.0433(6) Uani 1 1 d . . . B 1
H9 H 0.791358 0.086039 0.116618 0.052 Uiso 1 1 calc R U . B 1
C10 C 0.67326(15) 0.13815(17) 0.11358(10) 0.0348(5) Uani 1 1 d . . . B 1
C11 C 0.53412(13) 0.24901(15) -0.03130(10) 0.0276(4) Uani 1 1 d . . . B 1
C12 C 0.60676(14) 0.20116(16) 0.00836(10) 0.0300(4) Uani 1 1 d . . . B 1
C13 C 0.33476(13) 0.33884(17) 0.00167(10) 0.0297(4) Uani 1 1 d . . . B 1
C14 C 0.32436(14) 0.43454(17) 0.02700(10) 0.0323(5) Uani 1 1 d . . . B 1
C15 C 0.25825(14) 0.45156(18) 0.05915(10) 0.0351(5) Uani 1 1 d . . . B 1
H15 H 0.250705 0.516608 0.076104 0.042 Uiso 1 1 calc R U . B 1
C16 C 0.20338(15) 0.3761(2) 0.06696(12) 0.0404(5) Uani 1 1 d . . . B 1
C17 C 0.21525(15) 0.2815(2) 0.04140(13) 0.0419(5) Uani 1 1 d . . . B 1
H17 H 0.178299 0.228942 0.046948 0.050 Uiso 1 1 calc R U . B 1
C18 C 0.27956(15) 0.26130(18) 0.00794(12) 0.0358(5) Uani 1 1 d . . . B 1
C19 C 0.38340(17) 0.5187(2) 0.02077(13) 0.0449(6) Uani 1 1 d . . . B 1
H19A H 0.437524 0.505527 0.050854 0.067 Uiso 1 1 calc R U . B 1
H19B H 0.360994 0.581940 0.034031 0.067 Uiso 1 1 calc R U . B 1
H19C H 0.390067 0.523364 -0.026629 0.067 Uiso 1 1 calc R U . B 1
C20 C 0.13198(19) 0.3963(2) 0.10182(17) 0.0599(8) Uani 1 1 d . . . B 1
H20A H 0.149172 0.380808 0.150606 0.090 Uiso 1 1 calc R U . B 1
H20B H 0.084451 0.354263 0.081294 0.090 Uiso 1 1 calc R U . B 1
H20C H 0.116060 0.467069 0.096133 0.090 Uiso 1 1 calc R U . B 1
C21 C 0.28690(17) 0.15936(19) -0.02231(13) 0.0434(6) Uani 1 1 d . . . B 1
H21A H 0.274163 0.164183 -0.072277 0.065 Uiso 1 1 calc R U . B 1
H21B H 0.247659 0.113298 -0.007713 0.065 Uiso 1 1 calc R U . B 1
H21C H 0.343675 0.134196 -0.006625 0.065 Uiso 1 1 calc R U . B 1
C22 C 0.66643(15) 0.11424(18) 0.18513(11) 0.0357(5) Uani 1 1 d . . . B 1
C23 C 0.70629(14) 0.17506(19) 0.23994(11) 0.0380(5) Uani 1 1 d . . . B 1
C24 C 0.69039(15) 0.1553(2) 0.30424(11) 0.0410(5) Uani 1 1 d . . . B 1
H24 H 0.714888 0.197188 0.341433 0.049 Uiso 1 1 calc R U . B 1
C25 C 0.64040(16) 0.0772(2) 0.31589(11) 0.0433(6) Uani 1 1 d . . . B 1
C26 C 0.60465(17) 0.0156(2) 0.26172(12) 0.0449(6) Uani 1 1 d . . . B 1
H26 H 0.572041 -0.040145 0.269694 0.054 Uiso 1 1 calc R U . B 1
C27 C 0.61607(16) 0.03446(19) 0.19555(12) 0.0423(5) Uani 1 1 d . . . B 1
C28 C 0.76402(16) 0.2580(2) 0.22965(13) 0.0438(6) Uani 1 1 d . . . B 1
H28A H 0.816704 0.229438 0.223313 0.066 Uiso 1 1 calc R U . B 1
H28B H 0.774400 0.301860 0.269833 0.066 Uiso 1 1 calc R U . B 1
H28C H 0.738621 0.296966 0.189105 0.066 Uiso 1 1 calc R U . B 1
C29 C 0.6253(2) 0.0565(3) 0.38712(13) 0.0566(7) Uani 1 1 d . . . B 1
H29B H 0.571592 0.022838 0.383307 0.085 Uiso 1 1 calc R U . B 1
H29C H 0.624861 0.119931 0.411712 0.085 Uiso 1 1 calc R U . B 1
H29A H 0.669677 0.013468 0.412147 0.085 Uiso 1 1 calc R U . B 1
C30 C 0.57376(19) -0.0327(2) 0.13788(13) 0.0513(7) Uani 1 1 d . . . B 1
H30A H 0.543419 -0.085749 0.156086 0.077 Uiso 1 1 calc R U . B 1
H30B H 0.615642 -0.062835 0.115833 0.077 Uiso 1 1 calc R U . B 1
H30C H 0.534770 0.006878 0.104315 0.077 Uiso 1 1 calc R U . B 1
C31 C 0.59352(14) 0.41346(17) 0.19524(10) 0.0342(5) Uani 1 1 d . . . B 1
H31 H 0.611675 0.439951 0.156837 0.041 Uiso 1 1 calc R U . B 1
C32 C 0.62332(14) 0.45786(18) 0.25944(11) 0.0358(5) Uani 1 1 d . . . B 1
H32 H 0.661105 0.512482 0.264105 0.043 Uiso 1 1 calc R U . B 1
C33 C 0.59692(14) 0.42101(18) 0.31534(10) 0.0340(5) Uani 1 1 d . . . B 1
H33 H 0.616318 0.449835 0.359197 0.041 Uiso 1 1 calc R U . B 1
C34 C 0.54123(13) 0.34066(17) 0.30696(10) 0.0305(4) Uani 1 1 d . . . B 1
C35 C 0.50719(13) 0.29970(17) 0.36289(10) 0.0313(4) Uani 1 1 d D . . B 1
C36 C 0.49631(13) 0.30775(17) 0.47577(10) 0.0309(4) Uani 1 1 d D . . B 1
C37 C 0.51921(13) 0.35254(18) 0.54357(10) 0.0322(5) Uani 1 1 d . . . B 1
C38 C 0.57581(14) 0.43349(19) 0.55801(10) 0.0354(5) Uani 1 1 d . . . B 1
C39 C 0.59750(14) 0.47184(19) 0.62793(10) 0.0349(5) Uani 1 1 d . . . B 1
C40 C 0.65192(15) 0.5534(2) 0.64356(12) 0.0422(5) Uani 1 1 d . . . B 1
H40 H 0.673657 0.583742 0.608132 0.051 Uiso 1 1 calc R U . B 1
C41 C 0.67471(16) 0.5908(2) 0.70932(12) 0.0440(6) Uani 1 1 d . . . B 1
H41 H 0.711327 0.646427 0.718818 0.053 Uiso 1 1 calc R U . B 1
C42 C 0.64320(15) 0.5457(2) 0.76175(11) 0.0431(6) Uani 1 1 d . . . B 1
H42 H 0.659299 0.570039 0.807221 0.052 Uiso 1 1 calc R U . B 1
C43 C 0.58906(15) 0.4664(2) 0.74757(11) 0.0412(5) Uani 1 1 d . . . B 1
H43 H 0.567963 0.436732 0.783565 0.049 Uiso 1 1 calc R U . B 1
C44 C 0.56411(15) 0.42805(19) 0.68060(11) 0.0366(5) Uani 1 1 d . . . B 1
C45 C 0.50324(15) 0.34749(19) 0.66601(11) 0.0392(5) Uani 1 1 d . . . B 1
C46 C 0.48216(14) 0.31139(18) 0.59599(10) 0.0331(5) Uani 1 1 d . . . B 1
C47 C 0.42481(15) 0.23186(19) 0.58124(11) 0.0386(5) Uani 1 1 d . . . B 1
H47 H 0.401422 0.205633 0.617089 0.046 Uiso 1 1 calc R U . B 1
C48 C 0.40151(15) 0.1910(2) 0.51759(11) 0.0390(5) Uani 1 1 d . . . B 1
H48 H 0.361816 0.138357 0.509475 0.047 Uiso 1 1 calc R U . B 1
C49 C 0.43714(14) 0.22788(18) 0.46318(11) 0.0353(5) Uani 1 1 d . . . B 1
C50 C 0.44897(15) 0.22228(18) 0.35098(10) 0.0352(5) Uani 1 1 d . . . B 1
C51 C 0.42454(16) 0.17826(19) 0.28303(11) 0.0383(5) Uani 1 1 d . . . B 1
C52 C 0.36788(19) 0.0994(2) 0.26842(13) 0.0539(7) Uani 1 1 d . . . B 1
H52 H 0.341931 0.073317 0.302840 0.065 Uiso 1 1 calc R U . B 1
C53 C 0.3501(2) 0.0599(3) 0.20351(13) 0.0635(9) Uani 1 1 d . . . B 1
H53 H 0.312786 0.005122 0.192778 0.076 Uiso 1 1 calc R U . B 1
C54 C 0.38747(19) 0.1010(2) 0.15394(12) 0.0514(7) Uani 1 1 d . . . B 1
H54 H 0.374584 0.072980 0.109332 0.062 Uiso 1 1 calc R U . B 1
C55 C 0.51562(13) 0.29985(16) 0.24117(10) 0.0296(4) Uani 1 1 d . . . B 1
C56 C 0.45901(14) 0.21668(17) 0.22975(10) 0.0326(4) Uani 1 1 d . . . B 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N2 82.09(7) . . ?
N1 Cu1 N3 131.44(7) . . ?
N1 Cu1 N4 131.94(7) . . ?
N3 Cu1 N2 108.87(7) . . ?
N4 Cu1 N2 123.16(8) . . ?
N4 Cu1 N3 82.33(7) . . ?
C1 N1 Cu1 129.08(14) . . ?
C1 N1 C11 118.21(17) . . ?
C11 N1 Cu1 112.64(13) . . ?
C10 N2 Cu1 130.25(14) . . ?
C10 N2 C12 118.59(19) . . ?
C12 N2 Cu1 110.70(14) . . ?
C31 N3 Cu1 131.20(14) . . ?
C31 N3 C55 117.59(17) . . ?
C55 N3 Cu1 110.53(14) . . ?
C54 N4 Cu1 129.78(15) . . ?
C54 N4 C56 117.78(19) . . ?
C56 N4 Cu1 112.40(15) . . ?
C35 N5 H5 120.8(6) . . ?
C36 N5 H5 121.6(6) . . ?
C36 N5 C35 117.53(19) . . ?
C50 N6 C49 116.7(2) . . ?
N1 C1 C2 121.44(19) . . ?
N1 C1 C13 117.67(17) . . ?
C2 C1 C13 120.87(19) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.5(2) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 H3 120.4 . . ?
C2 C3 C4 119.10(18) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 C5 123.29(19) . . ?
C11 C4 C3 117.49(19) . . ?
C11 C4 C5 119.2(2) . . ?
C4 C5 H5A 119.5 . . ?
C6 C5 C4 121.04(19) . . ?
C6 C5 H5A 119.5 . . ?
C5 C6 H6 119.3 . . ?
C5 C6 C7 121.3(2) . . ?
C7 C6 H6 119.3 . . ?
C8 C7 C6 124.3(2) . . ?
C12 C7 C6 118.6(2) . . ?
C12 C7 C8 117.1(2) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 C7 119.5(2) . . ?
C9 C8 H8 120.3 . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 120.1(2) . . ?
C10 C9 H9 120.0 . . ?
N2 C10 C9 121.7(2) . . ?
N2 C10 C22 115.4(2) . . ?
C9 C10 C22 122.9(2) . . ?
N1 C11 C4 123.24(19) . . ?
N1 C11 C12 117.16(17) . . ?
C4 C11 C12 119.59(19) . . ?
N2 C12 C7 122.9(2) . . ?
N2 C12 C11 116.89(19) . . ?
C7 C12 C11 120.19(18) . . ?
C14 C13 C1 120.48(19) . . ?
C14 C13 C18 120.8(2) . . ?
C18 C13 C1 118.7(2) . . ?
C13 C14 C19 121.4(2) . . ?
C15 C14 C13 118.9(2) . . ?
C15 C14 C19 119.7(2) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 C14 121.7(2) . . ?
C16 C15 H15 119.2 . . ?
C15 C16 C17 118.2(2) . . ?
C15 C16 C20 120.8(2) . . ?
C17 C16 C20 121.0(2) . . ?
C16 C17 H17 118.9 . . ?
C16 C17 C18 122.1(2) . . ?
C18 C17 H17 118.9 . . ?
C13 C18 C21 121.6(2) . . ?
C17 C18 C13 118.3(2) . . ?
C17 C18 C21 120.1(2) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C10 120.4(2) . . ?
C27 C22 C10 118.3(2) . . ?
C27 C22 C23 121.2(2) . . ?
C22 C23 C28 121.4(2) . . ?
C24 C23 C22 117.6(2) . . ?
C24 C23 C28 121.0(2) . . ?
C23 C24 H24 118.8 . . ?
C25 C24 C23 122.4(2) . . ?
C25 C24 H24 118.8 . . ?
C24 C25 C26 119.1(2) . . ?
C24 C25 C29 121.1(2) . . ?
C26 C25 C29 119.8(3) . . ?
C25 C26 H26 119.6 . . ?
C25 C26 C27 120.8(2) . . ?
C27 C26 H26 119.6 . . ?
C22 C27 C26 118.9(2) . . ?
C22 C27 C30 122.2(2) . . ?
C26 C27 C30 118.9(2) . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C29 H29B 109.5 . . ?
C25 C29 H29C 109.5 . . ?
C25 C29 H29A 109.5 . . ?
H29B C29 H29C 109.5 . . ?
H29B C29 H29A 109.5 . . ?
H29C C29 H29A 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N3 C31 H31 118.3 . . ?
N3 C31 C32 123.36(19) . . ?
C32 C31 H31 118.3 . . ?
C31 C32 H32 120.5 . . ?
C33 C32 C31 119.0(2) . . ?
C33 C32 H32 120.5 . . ?
C32 C33 H33 120.4 . . ?
C32 C33 C34 119.28(19) . . ?
C34 C33 H33 120.4 . . ?
C33 C34 C35 122.92(19) . . ?
C33 C34 C55 117.98(19) . . ?
C55 C34 C35 119.08(19) . . ?
N5 C35 C34 117.8(2) . . ?
N5 C35 C50 121.69(19) . . ?
C50 C35 C34 120.49(18) . . ?
N5 C36 C37 119.5(2) . . ?
N5 C36 C49 120.35(19) . . ?
C49 C36 C37 120.14(18) . . ?
C38 C37 C36 122.17(19) . . ?
C38 C37 C46 120.49(19) . . ?
C46 C37 C36 117.3(2) . . ?
O1 C38 C37 123.95(19) . . ?
O1 C38 C39 117.4(2) . . ?
C37 C38 C39 118.66(19) . . ?
C40 C39 C38 120.0(2) . . ?
C40 C39 C44 119.0(2) . . ?
C44 C39 C38 121.0(2) . . ?
C39 C40 H40 119.2 . . ?
C41 C40 C39 121.6(2) . . ?
C41 C40 H40 119.2 . . ?
C40 C41 H41 120.4 . . ?
C40 C41 C42 119.3(3) . . ?
C42 C41 H41 120.4 . . ?
C41 C42 H42 119.9 . . ?
C43 C42 C41 120.2(2) . . ?
C43 C42 H42 119.9 . . ?
C42 C43 H43 119.3 . . ?
C42 C43 C44 121.4(2) . . ?
C44 C43 H43 119.3 . . ?
C39 C44 C45 121.0(2) . . ?
C43 C44 C39 118.5(2) . . ?
C43 C44 C45 120.5(2) . . ?
O2 C45 C44 121.0(2) . . ?
O2 C45 C46 122.1(2) . . ?
C46 C45 C44 116.9(2) . . ?
C37 C46 C45 121.9(2) . . ?
C47 C46 C37 120.41(19) . . ?
C47 C46 C45 117.7(2) . . ?
C46 C47 H47 118.7 . . ?
C48 C47 C46 122.7(2) . . ?
C48 C47 H47 118.7 . . ?
C47 C48 H48 120.2 . . ?
C47 C48 C49 119.7(2) . . ?
C49 C48 H48 120.2 . . ?
N6 C49 C36 121.62(19) . . ?
N6 C49 C48 118.6(2) . . ?
C48 C49 C36 119.8(2) . . ?
N6 C50 C35 122.04(19) . . ?
N6 C50 C51 117.8(2) . . ?
C35 C50 C51 120.12(19) . . ?
C52 C51 C50 122.7(2) . . ?
C52 C51 C56 118.3(2) . . ?
C56 C51 C50 119.0(2) . . ?
C51 C52 H52 120.5 . . ?
C53 C52 C51 119.1(2) . . ?
C53 C52 H52 120.5 . . ?
C52 C53 H53 120.4 . . ?
C52 C53 C54 119.1(3) . . ?
C54 C53 H53 120.4 . . ?
N4 C54 C53 123.6(2) . . ?
N4 C54 H54 118.2 . . ?
C53 C54 H54 118.2 . . ?
N3 C55 C34 122.8(2) . . ?
N3 C55 C56 116.86(17) . . ?
C34 C55 C56 120.33(18) . . ?
N4 C56 C51 122.0(2) . . ?
N4 C56 C55 117.15(18) . . ?
C51 C56 C55 120.86(19) . . ?
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
O1 H14 0.85(2) . ?
O1 C38 1.300(3) . ?
Cu1 N1 2.0027(16) . ?
Cu1 N2 2.0734(18) . ?
Cu1 N3 2.0619(17) . ?
Cu1 N4 2.0046(18) . ?
O2 C45 1.255(3) . ?
N1 C1 1.338(3) . ?
N1 C11 1.367(3) . ?
N2 C10 1.335(3) . ?
N2 C12 1.360(2) . ?
N3 C31 1.324(3) . ?
N3 C55 1.365(3) . ?
N4 C54 1.329(3) . ?
N4 C56 1.365(3) . ?
N5 H5 0.84(2) . ?
N5 C35 1.352(3) . ?
N5 C36 1.347(3) . ?
N6 C49 1.351(3) . ?
N6 C50 1.346(3) . ?
C1 C2 1.411(3) . ?
C1 C13 1.494(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.371(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.405(3) . ?
C4 C5 1.435(3) . ?
C4 C11 1.404(3) . ?
C5 H5A 0.9500 . ?
C5 C6 1.353(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.436(3) . ?
C7 C8 1.410(3) . ?
C7 C12 1.409(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.366(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.406(3) . ?
C10 C22 1.495(3) . ?
C11 C12 1.438(3) . ?
C13 C14 1.398(3) . ?
C13 C18 1.400(3) . ?
C14 C15 1.395(3) . ?
C14 C19 1.508(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.384(3) . ?
C16 C17 1.392(4) . ?
C16 C20 1.512(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.393(3) . ?
C18 C21 1.505(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.411(3) . ?
C22 C27 1.392(4) . ?
C23 C24 1.392(3) . ?
C23 C28 1.502(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.378(4) . ?
C25 C26 1.389(4) . ?
C25 C29 1.524(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.400(3) . ?
C27 C30 1.511(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C29 H29A 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31 0.9500 . ?
C31 C32 1.406(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.374(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.398(3) . ?
C34 C35 1.460(3) . ?
C34 C55 1.405(3) . ?
C35 C50 1.395(3) . ?
C36 C37 1.458(3) . ?
C36 C49 1.430(3) . ?
C37 C38 1.416(3) . ?
C37 C46 1.430(3) . ?
C38 C39 1.462(3) . ?
C39 C40 1.403(4) . ?
C39 C44 1.414(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.383(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.401(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.374(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.413(3) . ?
C44 C45 1.457(4) . ?
C45 C46 1.453(3) . ?
C46 C47 1.410(4) . ?
C47 H47 0.9500 . ?
C47 C48 1.365(3) . ?
C48 H48 0.9500 . ?
C48 C49 1.429(3) . ?
C50 C51 1.458(3) . ?
C51 C52 1.396(4) . ?
C51 C56 1.407(3) . ?
C52 H52 0.9500 . ?
C52 C53 1.375(4) . ?
C53 H53 0.9500 . ?
C53 C54 1.386(4) . ?
C54 H54 0.9500 . ?
C55 C56 1.436(3) . ?
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
O1 C38 C39 C40 2.2(3) . . . . ?
O1 C38 C39 C44 -178.0(2) . . . . ?
Cu1 N1 C1 C2 174.12(16) . . . . ?
Cu1 N1 C1 C13 -7.5(3) . . . . ?
Cu1 N1 C11 C4 -176.10(16) . . . . ?
Cu1 N1 C11 C12 3.4(2) . . . . ?
Cu1 N2 C10 C9 -169.54(18) . . . . ?
Cu1 N2 C10 C22 11.9(3) . . . . ?
Cu1 N2 C12 C7 173.42(17) . . . . ?
Cu1 N2 C12 C11 -6.6(2) . . . . ?
Cu1 N3 C31 C32 -169.14(17) . . . . ?
Cu1 N3 C55 C34 172.25(17) . . . . ?
Cu1 N3 C55 C56 -8.6(2) . . . . ?
Cu1 N4 C54 C53 178.0(3) . . . . ?
Cu1 N4 C56 C51 -177.55(19) . . . . ?
Cu1 N4 C56 C55 2.7(3) . . . . ?
O2 C45 C46 C37 -179.9(2) . . . . ?
O2 C45 C46 C47 -1.4(4) . . . . ?
N1 C1 C2 C3 2.8(3) . . . . ?
N1 C1 C13 C14 99.1(2) . . . . ?
N1 C1 C13 C18 -82.3(3) . . . . ?
N1 C11 C12 N2 2.4(3) . . . . ?
N1 C11 C12 C7 -177.63(19) . . . . ?
N2 C10 C22 C23 -102.7(3) . . . . ?
N2 C10 C22 C27 73.6(3) . . . . ?
N3 C31 C32 C33 -0.7(4) . . . . ?
N3 C55 C56 N4 4.2(3) . . . . ?
N3 C55 C56 C51 -175.6(2) . . . . ?
N5 C35 C50 N6 0.0(4) . . . . ?
N5 C35 C50 C51 -179.6(2) . . . . ?
N5 C36 C37 C38 2.0(3) . . . . ?
N5 C36 C37 C46 -177.9(2) . . . . ?
N5 C36 C49 N6 -0.9(3) . . . . ?
N5 C36 C49 C48 178.7(2) . . . . ?
N6 C50 C51 C52 -0.9(4) . . . . ?
N6 C50 C51 C56 178.9(2) . . . . ?
C1 N1 C11 C4 1.2(3) . . . . ?
C1 N1 C11 C12 -179.33(18) . . . . ?
C1 C2 C3 C4 -1.2(3) . . . . ?
C1 C13 C14 C15 179.01(19) . . . . ?
C1 C13 C14 C19 -1.6(3) . . . . ?
C1 C13 C18 C17 180.0(2) . . . . ?
C1 C13 C18 C21 -2.0(3) . . . . ?
C2 C1 C13 C14 -82.5(3) . . . . ?
C2 C1 C13 C18 96.2(3) . . . . ?
C2 C3 C4 C5 -178.9(2) . . . . ?
C2 C3 C4 C11 -0.2(3) . . . . ?
C3 C4 C5 C6 177.1(2) . . . . ?
C3 C4 C11 N1 0.2(3) . . . . ?
C3 C4 C11 C12 -179.2(2) . . . . ?
C4 C5 C6 C7 2.2(4) . . . . ?
C4 C11 C12 N2 -178.14(19) . . . . ?
C4 C11 C12 C7 1.9(3) . . . . ?
C5 C4 C11 N1 179.0(2) . . . . ?
C5 C4 C11 C12 -0.5(3) . . . . ?
C5 C6 C7 C8 179.7(2) . . . . ?
C5 C6 C7 C12 -0.7(4) . . . . ?
C6 C7 C8 C9 -179.8(3) . . . . ?
C6 C7 C12 N2 178.7(2) . . . . ?
C6 C7 C12 C11 -1.3(3) . . . . ?
C7 C8 C9 C10 1.5(4) . . . . ?
C8 C7 C12 N2 -1.7(3) . . . . ?
C8 C7 C12 C11 178.3(2) . . . . ?
C8 C9 C10 N2 -2.9(4) . . . . ?
C8 C9 C10 C22 175.5(2) . . . . ?
C9 C10 C22 C23 78.8(3) . . . . ?
C9 C10 C22 C27 -104.9(3) . . . . ?
C10 N2 C12 C7 0.4(3) . . . . ?
C10 N2 C12 C11 -179.58(19) . . . . ?
C10 C22 C23 C24 173.3(2) . . . . ?
C10 C22 C23 C28 -6.9(3) . . . . ?
C10 C22 C27 C26 -175.7(2) . . . . ?
C10 C22 C27 C30 4.7(4) . . . . ?
C11 N1 C1 C2 -2.7(3) . . . . ?
C11 N1 C1 C13 175.75(18) . . . . ?
C11 C4 C5 C6 -1.6(3) . . . . ?
C12 N2 C10 C9 1.9(3) . . . . ?
C12 N2 C10 C22 -176.7(2) . . . . ?
C12 C7 C8 C9 0.7(4) . . . . ?
C13 C1 C2 C3 -175.6(2) . . . . ?
C13 C14 C15 C16 0.5(3) . . . . ?
C14 C13 C18 C17 -1.4(3) . . . . ?
C14 C13 C18 C21 176.6(2) . . . . ?
C14 C15 C16 C17 -0.4(4) . . . . ?
C14 C15 C16 C20 -179.8(2) . . . . ?
C15 C16 C17 C18 -0.7(4) . . . . ?
C16 C17 C18 C13 1.6(4) . . . . ?
C16 C17 C18 C21 -176.5(2) . . . . ?
C18 C13 C14 C15 0.4(3) . . . . ?
C18 C13 C14 C19 179.9(2) . . . . ?
C19 C14 C15 C16 -178.9(2) . . . . ?
C20 C16 C17 C18 178.8(3) . . . . ?
C22 C23 C24 C25 2.5(4) . . . . ?
C23 C22 C27 C26 0.6(4) . . . . ?
C23 C22 C27 C30 -179.1(2) . . . . ?
C23 C24 C25 C26 0.2(4) . . . . ?
C23 C24 C25 C29 179.0(2) . . . . ?
C24 C25 C26 C27 -2.7(4) . . . . ?
C25 C26 C27 C22 2.3(4) . . . . ?
C25 C26 C27 C30 -178.1(2) . . . . ?
C27 C22 C23 C24 -2.9(3) . . . . ?
C27 C22 C23 C28 176.9(2) . . . . ?
C28 C23 C24 C25 -177.3(2) . . . . ?
C29 C25 C26 C27 178.5(2) . . . . ?
C31 N3 C55 C34 0.7(3) . . . . ?
C31 N3 C55 C56 179.9(2) . . . . ?
C31 C32 C33 C34 -0.1(4) . . . . ?
C32 C33 C34 C35 -177.2(2) . . . . ?
C32 C33 C34 C55 1.0(3) . . . . ?
C33 C34 C35 N5 -0.4(3) . . . . ?
C33 C34 C35 C50 177.2(2) . . . . ?
C33 C34 C55 N3 -1.4(3) . . . . ?
C33 C34 C55 C56 179.5(2) . . . . ?
C34 C35 C50 N6 -177.5(2) . . . . ?
C34 C35 C50 C51 2.9(3) . . . . ?
C34 C55 C56 N4 -176.6(2) . . . . ?
C34 C55 C56 C51 3.6(3) . . . . ?
C35 N5 C36 C37 -178.56(19) . . . . ?
C35 N5 C36 C49 1.8(3) . . . . ?
C35 C34 C55 N3 176.96(19) . . . . ?
C35 C34 C55 C56 -2.2(3) . . . . ?
C35 C50 C51 C52 178.7(3) . . . . ?
C35 C50 C51 C56 -1.5(4) . . . . ?
C36 N5 C35 C34 176.16(19) . . . . ?
C36 N5 C35 C50 -1.4(3) . . . . ?
C36 C37 C38 O1 1.2(4) . . . . ?
C36 C37 C38 C39 -178.0(2) . . . . ?
C36 C37 C46 C45 177.4(2) . . . . ?
C36 C37 C46 C47 -1.1(3) . . . . ?
C37 C36 C49 N6 179.4(2) . . . . ?
C37 C36 C49 C48 -1.0(3) . . . . ?
C37 C38 C39 C40 -178.6(2) . . . . ?
C37 C38 C39 C44 1.2(3) . . . . ?
C37 C46 C47 C48 -0.4(4) . . . . ?
C38 C37 C46 C45 -2.6(3) . . . . ?
C38 C37 C46 C47 179.0(2) . . . . ?
C38 C39 C40 C41 -179.1(2) . . . . ?
C38 C39 C44 C43 178.3(2) . . . . ?
C38 C39 C44 C45 -3.8(3) . . . . ?
C39 C40 C41 C42 0.5(4) . . . . ?
C39 C44 C45 O2 -176.9(2) . . . . ?
C39 C44 C45 C46 3.1(3) . . . . ?
C40 C39 C44 C43 -2.0(3) . . . . ?
C40 C39 C44 C45 176.0(2) . . . . ?
C40 C41 C42 C43 -1.2(4) . . . . ?
C41 C42 C43 C44 0.3(4) . . . . ?
C42 C43 C44 C39 1.3(4) . . . . ?
C42 C43 C44 C45 -176.7(2) . . . . ?
C43 C44 C45 O2 1.0(4) . . . . ?
C43 C44 C45 C46 -179.0(2) . . . . ?
C44 C39 C40 C41 1.1(4) . . . . ?
C44 C45 C46 C37 0.1(3) . . . . ?
C44 C45 C46 C47 178.6(2) . . . . ?
C45 C46 C47 C48 -178.9(2) . . . . ?
C46 C37 C38 O1 -178.9(2) . . . . ?
C46 C37 C38 C39 1.9(3) . . . . ?
C46 C47 C48 C49 1.3(4) . . . . ?
C47 C48 C49 N6 179.1(2) . . . . ?
C47 C48 C49 C36 -0.5(4) . . . . ?
C49 N6 C50 C35 0.9(4) . . . . ?
C49 N6 C50 C51 -179.5(2) . . . . ?
C49 C36 C37 C38 -178.3(2) . . . . ?
C49 C36 C37 C46 1.8(3) . . . . ?
C50 N6 C49 C36 -0.5(3) . . . . ?
C50 N6 C49 C48 179.9(2) . . . . ?
C50 C51 C52 C53 -177.9(3) . . . . ?
C50 C51 C56 N4 178.5(2) . . . . ?
C50 C51 C56 C55 -1.8(4) . . . . ?
C51 C52 C53 C54 -1.5(5) . . . . ?
C52 C51 C56 N4 -1.7(4) . . . . ?
C52 C51 C56 C55 178.0(2) . . . . ?
C52 C53 C54 N4 0.0(6) . . . . ?
C54 N4 C56 C51 0.3(4) . . . . ?
C54 N4 C56 C55 -179.5(2) . . . . ?
C55 N3 C31 C32 0.4(3) . . . . ?
C55 C34 C35 N5 -178.63(19) . . . . ?
C55 C34 C35 C50 -1.1(3) . . . . ?
C56 N4 C54 C53 0.6(5) . . . . ?
C56 C51 C52 C53 2.3(5) . . . . ?
