#------------------------------------------------------------------------------
#$Date: 2021-10-06 18:43:56 +0300 (Wed, 06 Oct 2021) $
#$Revision: 269735 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/80/7708005.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_7708005
loop_
_publ_author_name
'Devonport, Jack'
'Spencer, John'
'Kostakis, George E.'
_publ_section_title
;
 Breaking the symmetry: C₁-salans with (N-H) backbones.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12069
_journal_page_last               12073
_journal_paper_doi               10.1039/d1dt01950c
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety
'2(C21 H26 Cu N2 O3), C42 H54 Cu2 N4 O7, 2(C H4 O), 2(O), 4(H2 O)'
_chemical_formula_sum            'C86 H122 Cu4 N8 O21'
_chemical_formula_weight         1858.07
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2021-05-17
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-05-26 deposited with the CCDC.	2021-07-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.7456(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.19436(19)
_cell_length_b                   14.08347(11)
_cell_length_c                   25.8393(3)
_cell_measurement_reflns_used    26034
_cell_measurement_temperature    173
_cell_measurement_theta_max      67.7720
_cell_measurement_theta_min      3.6830
_cell_volume                     8743.55(14)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/1 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      173.0
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -89.00  79.00   1.00    5.00    --    0.00  60.00 120.00  168
  2  ω    -57.00   0.00   1.00   15.00    --  -89.00  60.00-167.78   57
  3  ω   -171.00   0.00   1.00   15.00    --  -89.00  60.00-139.31  171
  4  ω    -69.00  -1.00   1.00   15.00    --  -89.00  58.00-176.87   68
  5  ω   -157.00-113.00   1.00   15.00    --  -89.00  58.00  49.63   44
  6  ω    -89.00 -58.00   1.00   15.00    --  -89.00  58.00  49.63   31
  7  ω    -40.00   0.00   1.00   15.00    --  -89.00  58.00  49.63   40
  8  ω   -177.00-108.00   1.00   15.00    --  -89.00  58.00 128.37   69
  9  ω    -75.00  -1.00   1.00   15.00    --  -89.00  58.00 128.37   74
 10  ω    -29.00   0.00   1.00   15.00    --  -89.00  57.00-116.05   29
 11  ω   -175.00-143.00   1.00   15.00    --  -89.00  10.00-180.00   32
 12  ω    -98.00 -71.00   1.00   15.00    --  -89.00  10.00-180.00   27
 13  ω    -47.00 -20.00   1.00   15.00    --  -89.00  10.00-180.00   27
 14  ω   -178.00 -20.00   1.00   15.00    --  -89.00  40.00 150.00  158
 15  ω   -150.00-118.00   1.00   15.00    --  -89.00  58.00-176.87   32
 16  ω    -73.00   0.00   1.00   15.00    --  -89.00  58.00 -44.31   73
 17  ω   -166.00-141.00   1.00   15.00    --  -89.00  60.00 103.63   25
 18  ω   -112.00 -85.00   1.00   15.00    --  -89.00  60.00 103.63   27
 19  ω    -73.00  -2.00   1.00   15.00    --  -89.00  60.00 103.63   71
 20  ω   -125.00 -39.00   1.00   15.00    --  -89.00  57.00-116.05   86
 21  ω   -119.00 -94.00   1.00   15.00    --  -89.00  60.00-167.78   25
 22  ω   -130.00-105.00   1.00   15.00    --  -89.00  59.00-152.26   25
 23  ω    -25.00   0.00   1.00   15.00    --  -89.00  59.00-152.26   25
 24  ω    -27.00  -2.00   1.00   15.00    --  -89.00  59.00-132.37   25
 25  ω   -107.00 -82.00   1.00   15.00    --  -89.00  10.00  30.00   25
 26  ω    -29.00  -2.00   1.00   15.00    --  -89.00  10.00  30.00   27
 27  ω   -155.00-130.00   1.00   15.00    --  -89.00  60.00 -58.19   25
 28  ω   -163.00-136.00   1.00   15.00    --  -89.00  60.00 164.50   27
 29  ω    -25.00   0.00   1.00   15.00    --  -89.00  60.00-160.93   25
 30  ω    -26.00  -1.00   1.00   15.00    --  -89.00  60.00-124.08   25
 31  ω    -40.00   0.00   1.00   15.00    --  -89.00  58.00-122.75   40
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0176689000
_diffrn_orient_matrix_UB_12      -0.0380436000
_diffrn_orient_matrix_UB_13      -0.0514910000
_diffrn_orient_matrix_UB_21      -0.0201144000
_diffrn_orient_matrix_UB_22      -0.0999684000
_diffrn_orient_matrix_UB_23      0.0131696000
_diffrn_orient_matrix_UB_31      -0.0582672000
_diffrn_orient_matrix_UB_32      0.0228839000
_diffrn_orient_matrix_UB_33      -0.0279141000
_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  0.0283
_diffrn_reflns_av_unetI/netI     0.0141
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            54226
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.009
_diffrn_reflns_theta_min         4.862
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.714
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63556
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_description       block
_exptl_crystal_F_000             3912
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.674
_refine_diff_density_min         -0.754
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         7901
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0697
_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)+(0.0924P)²+28.7852P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1919
_refine_ls_wR_factor_ref         0.1934
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7581
_reflns_number_total             7901
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt01950c2.cif
_cod_data_source_block           jd511a
_cod_depositor_comments
'Adding full bibliography for 7708002--7708009.cif.'
_cod_original_cell_volume        8743.56(13)
_cod_database_code               7708005
_shelxl_version_number           2014-1
_chemical_oxdiff_formula         'C122 H122 N122 O122 Cu122 '
_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   0.983
_shelx_estimated_absorpt_t_min   0.919
_reflns_odcompleteness_completeness 99.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Others
 Fixed Sof: O8(0.5) H8A(0.5) H8B(0.5)
2.a Free rotating group:
 O9(H9C,H9D), O12(H12C,H12D)
2.b Ternary CH refined with riding coordinates:
 N1(H1), N2(H2), C8(H8), C13(H13), N3(H3), N4(H4), C29(H29), C34(H34)
2.c Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B),
 C14(H14A,H14B), C28(H28A,H28B), C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B),
  C33(H33A,H33B), C35(H35A,H35B), O8(H8A,H8B)
2.d Aromatic/amide H refined with riding coordinates:
 C2(H2A), C3(H3A), C4(H4A), C5(H5), C16(H16), C17(H17), C18(H18), C23(H23),
 C24(H24), C25(H25), C26(H26), C37(H37), C38(H38), C39(H39)
2.e Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C42(H42A,H42B,H42C), C01N(H01A,H01B,H01C)
2.f Idealised tetrahedral OH refined as rotating group:
 O10(H10)
;
_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 1.635
_oxdiff_exptl_absorpt_empirical_full_min 0.663
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.69043(2) 0.37000(4) 0.47270(2) 0.0512(2) Uani 1 1 d . . . . .
O1 O 0.66736(12) 0.4540(2) 0.52365(12) 0.0615(7) Uani 1 1 d . . . . .
O2 O 0.64120(13) 0.28035(19) 0.49679(13) 0.0619(7) Uani 1 1 d . . . . .
O3 O 0.56378(14) 0.1919(2) 0.53893(12) 0.0642(8) Uani 1 1 d . . . . .
N1 N 0.75016(13) 0.4587(2) 0.45439(13) 0.0496(7) Uani 1 1 d . . . . .
H1 H 0.7843 0.4465 0.4793 0.060 Uiso 1 1 calc R U . . .
N2 N 0.70941(13) 0.2897(2) 0.41365(13) 0.0506(7) Uani 1 1 d . . . . .
H2 H 0.6805 0.3018 0.3834 0.061 Uiso 1 1 calc R U . . .
C1 C 0.69906(17) 0.5246(3) 0.54669(19) 0.0573(10) Uani 1 1 d . . . . .
C2 C 0.69802(19) 0.5437(3) 0.59970(19) 0.0636(11) Uani 1 1 d . . . . .
H2A H 0.6761 0.5058 0.6199 0.076 Uiso 1 1 calc R U . . .
C3 C 0.7295(2) 0.6189(4) 0.6227(2) 0.0730(13) Uani 1 1 d . . . . .
H3A H 0.7281 0.6329 0.6585 0.088 Uiso 1 1 calc R U . . .
C4 C 0.76248(19) 0.6730(4) 0.5946(2) 0.0721(13) Uani 1 1 d . . . . .
H4A H 0.7838 0.7238 0.6108 0.087 Uiso 1 1 calc R U . . .
C5 C 0.76426(18) 0.6531(3) 0.5430(2) 0.0669(12) Uani 1 1 d . . . . .
H5 H 0.7877 0.6901 0.5239 0.080 Uiso 1 1 calc R U . . .
C6 C 0.73264(16) 0.5801(3) 0.51735(17) 0.0545(9) Uani 1 1 d . . . . .
C7 C 0.73349(17) 0.5598(3) 0.46104(19) 0.0582(10) Uani 1 1 d . . . . .
H7A H 0.7602 0.6026 0.4465 0.070 Uiso 1 1 calc R U . . .
H7B H 0.6961 0.5711 0.4420 0.070 Uiso 1 1 calc R U . . .
C8 C 0.76291(15) 0.4322(3) 0.40155(16) 0.0528(9) Uani 1 1 d . . . . .
H8 H 0.7319 0.4556 0.3757 0.063 Uiso 1 1 calc R U . . .
C9 C 0.81690(17) 0.4746(3) 0.38748(17) 0.0596(10) Uani 1 1 d . . . . .
H9A H 0.8475 0.4581 0.4149 0.072 Uiso 1 1 calc R U . . .
H9B H 0.8135 0.5447 0.3863 0.072 Uiso 1 1 calc R U . . .
C10 C 0.8311(2) 0.4387(4) 0.33494(19) 0.0700(12) Uani 1 1 d . . . . .
H10A H 0.8027 0.4613 0.3069 0.084 Uiso 1 1 calc R U . . .
H10B H 0.8677 0.4646 0.3282 0.084 Uiso 1 1 calc R U . . .
C11 C 0.8333(2) 0.3306(4) 0.3341(2) 0.0692(12) Uani 1 1 d . . . . .
H11A H 0.8640 0.3081 0.3599 0.083 Uiso 1 1 calc R U . . .
H11B H 0.8408 0.3087 0.2991 0.083 Uiso 1 1 calc R U . . .
C12 C 0.77772(19) 0.2886(3) 0.34697(19) 0.0654(11) Uani 1 1 d . . . . .
H12A H 0.7476 0.3067 0.3195 0.079 Uiso 1 1 calc R U . . .
H12B H 0.7803 0.2184 0.3477 0.079 Uiso 1 1 calc R U . . .
C13 C 0.76405(16) 0.3237(3) 0.39851(16) 0.0520(9) Uani 1 1 d . . . . .
H13 H 0.7940 0.3008 0.4257 0.062 Uiso 1 1 calc R U . . .
C14 C 0.71085(17) 0.1855(3) 0.42315(19) 0.0581(10) Uani 1 1 d . . . . .
H14A H 0.7439 0.1709 0.4482 0.070 Uiso 1 1 calc R U . . .
H14B H 0.7158 0.1531 0.3900 0.070 Uiso 1 1 calc R U . . .
C15 C 0.66036(16) 0.1447(3) 0.44378(15) 0.0493(9) Uani 1 1 d . . . . .
C16 C 0.64673(18) 0.0504(3) 0.43037(17) 0.0575(10) Uani 1 1 d . . . . .
H16 H 0.6666 0.0186 0.4059 0.069 Uiso 1 1 calc R U . . .
C17 C 0.6055(2) 0.0031(3) 0.45169(18) 0.0630(11) Uani 1 1 d . . . . .
H17 H 0.5968 -0.0607 0.4419 0.076 Uiso 1 1 calc R U . . .
C18 C 0.57650(17) 0.0484(3) 0.48749(17) 0.0549(9) Uani 1 1 d . . . . .
H18 H 0.5479 0.0156 0.5024 0.066 Uiso 1 1 calc R U . . .
C19 C 0.58891(16) 0.1412(3) 0.50166(16) 0.0500(9) Uani 1 1 d . . . . .
C20 C 0.63111(15) 0.1922(3) 0.47949(16) 0.0486(8) Uani 1 1 d . . . . .
C21 C 0.5270(2) 0.1426(3) 0.56880(19) 0.0676(12) Uani 1 1 d . . . . .
H21A H 0.4939 0.1222 0.5459 0.101 Uiso 1 1 calc R U . . .
H21B H 0.5158 0.1848 0.5959 0.101 Uiso 1 1 calc R U . . .
H21C H 0.5459 0.0868 0.5852 0.101 Uiso 1 1 calc R U . . .
Cu2 Cu 0.56496(2) 0.29329(4) 0.35095(3) 0.0552(2) Uani 1 1 d . . . . .
O4 O 0.60961(14) 0.2126(2) 0.31338(15) 0.0749(9) Uani 1 1 d . . . . .
O5 O 0.62119(11) 0.3886(2) 0.34741(13) 0.0635(8) Uani 1 1 d . . . . .
O6 O 0.67310(14) 0.5108(3) 0.29277(15) 0.0845(11) Uani 1 1 d . . . . .
N3 N 0.51524(13) 0.1862(2) 0.36769(12) 0.0481(7) Uani 1 1 d . . . . .
H3 H 0.5360 0.1472 0.3959 0.058 Uiso 1 1 calc R U . . .
N4 N 0.51694(13) 0.3740(2) 0.39195(13) 0.0486(7) Uani 1 1 d . . . . .
H4 H 0.4894 0.4078 0.3665 0.058 Uiso 1 1 calc R U . . .
C22 C 0.6039(2) 0.1189(4) 0.30660(19) 0.0680(12) Uani 1 1 d . . . . .
C23 C 0.6505(3) 0.0654(5) 0.2960(2) 0.0873(17) Uani 1 1 d . . . . .
H23 H 0.6846 0.0970 0.2926 0.105 Uiso 1 1 calc R U . . .
C24 C 0.6476(3) -0.0309(5) 0.2906(2) 0.0904(18) Uani 1 1 d . . . . .
H24 H 0.6797 -0.0656 0.2839 0.108 Uiso 1 1 calc R U . . .
C25 C 0.5983(3) -0.0785(4) 0.2948(2) 0.0904(18) Uani 1 1 d . . . . .
H25 H 0.5966 -0.1455 0.2910 0.108 Uiso 1 1 calc R U . . .
C26 C 0.5518(3) -0.0285(4) 0.30469(19) 0.0798(15) Uani 1 1 d . . . . .
H26 H 0.5180 -0.0613 0.3077 0.096 Uiso 1 1 calc R U . . .
C27 C 0.5540(2) 0.0715(3) 0.31032(17) 0.0652(11) Uani 1 1 d . . . . .
C28 C 0.50236(19) 0.1245(3) 0.32118(17) 0.0601(10) Uani 1 1 d . . . . .
H28A H 0.4886 0.1638 0.2906 0.072 Uiso 1 1 calc R U . . .
H28B H 0.4728 0.0786 0.3274 0.072 Uiso 1 1 calc R U . . .
C29 C 0.46563(15) 0.2269(3) 0.38840(16) 0.0486(8) Uani 1 1 d . . . . .
H29 H 0.4401 0.2525 0.3584 0.058 Uiso 1 1 calc R U . . .
C30 C 0.43363(17) 0.1541(3) 0.41668(18) 0.0566(10) Uani 1 1 d . . . . .
H30A H 0.4590 0.1245 0.4450 0.068 Uiso 1 1 calc R U . . .
H30B H 0.4195 0.1035 0.3920 0.068 Uiso 1 1 calc R U . . .
C31 C 0.38493(18) 0.2002(3) 0.4395(2) 0.0641(11) Uani 1 1 d . . . . .
H31A H 0.3575 0.2234 0.4109 0.077 Uiso 1 1 calc R U . . .
H31B H 0.3663 0.1524 0.4596 0.077 Uiso 1 1 calc R U . . .
C32 C 0.4044(2) 0.2824(3) 0.4748(2) 0.0671(12) Uani 1 1 d . . . . .
H32A H 0.4285 0.2581 0.5055 0.081 Uiso 1 1 calc R U . . .
H32B H 0.3717 0.3134 0.4873 0.081 Uiso 1 1 calc R U . . .
C33 C 0.43653(18) 0.3555(3) 0.44633(19) 0.0607(10) Uani 1 1 d . . . . .
H33A H 0.4112 0.3850 0.4180 0.073 Uiso 1 1 calc R U . . .
H33B H 0.4507 0.4061 0.4710 0.073 Uiso 1 1 calc R U . . .
C34 C 0.48535(16) 0.3090(3) 0.42344(16) 0.0492(8) Uani 1 1 d . . . . .
H34 H 0.5117 0.2837 0.4529 0.059 Uiso 1 1 calc R U . . .
C35 C 0.54903(18) 0.4470(3) 0.42433(17) 0.0621(11) Uani 1 1 d . . . . .
H35A H 0.5771 0.4153 0.4495 0.075 Uiso 1 1 calc R U . . .
H35B H 0.5235 0.4829 0.4444 0.075 Uiso 1 1 calc R U . . .
C36 C 0.57790(19) 0.5150(3) 0.39096(18) 0.0616(11) Uani 1 1 d . . . . .
C37 C 0.5708(2) 0.6133(3) 0.3987(2) 0.0757(14) Uani 1 1 d . . . . .
H37 H 0.5469 0.6356 0.4227 0.091 Uiso 1 1 calc R U . . .
C38 C 0.5993(3) 0.6765(4) 0.3705(2) 0.0842(16) Uani 1 1 d . . . . .
H38 H 0.5954 0.7427 0.3760 0.101 Uiso 1 1 calc R U . . .
C39 C 0.6329(2) 0.6457(4) 0.3352(2) 0.0757(15) Uani 1 1 d . . . . .
H39 H 0.6518 0.6905 0.3161 0.091 Uiso 1 1 calc R U . . .
C40 C 0.63968(19) 0.5497(3) 0.32690(19) 0.0660(12) Uani 1 1 d . . . . .
C41 C 0.61182(17) 0.4810(3) 0.35578(18) 0.0618(12) Uani 1 1 d . . . . .
C42 C 0.7011(2) 0.5746(5) 0.2607(3) 0.114(3) Uani 1 1 d . . . . .
H42A H 0.7257 0.6169 0.2830 0.171 Uiso 1 1 calc R U . . .
H42B H 0.6735 0.6124 0.2389 0.171 Uiso 1 1 calc R U . . .
H42C H 0.7233 0.5377 0.2384 0.171 Uiso 1 1 calc R U . . .
O10 O 0.5888(2) 0.3900(4) 0.67396(19) 0.1059(13) Uani 1 1 d . . . . .
H10 H 0.5756 0.4431 0.6642 0.159 Uiso 1 1 calc R U . . .
C01N C 0.5495(3) 0.3398(7) 0.6978(3) 0.115(3) Uani 1 1 d . . . . .
H01A H 0.5125 0.3666 0.6873 0.173 Uiso 1 1 calc R U . . .
H01B H 0.5583 0.3443 0.7357 0.173 Uiso 1 1 calc R U . . .
H01C H 0.5500 0.2730 0.6872 0.173 Uiso 1 1 calc R U . . .
O7 O 0.5731(2) 0.5772(3) 0.69321(16) 0.1051(14) Uani 1 1 d . . . . .
O9 O 0.6606(2) 0.6713(4) 0.7471(2) 0.1138(16) Uani 1 1 d G . . . .
H9C H 0.6290 0.6441 0.7367 0.171 Uiso 1 1 d G U . . .
H9D H 0.6530 0.7111 0.7711 0.171 Uiso 1 1 d G U . . .
O8 O 0.5079(3) 0.3389(4) 0.2691(2) 0.0694(17) Uani 0.5 1 d . . P . .
H8A H 0.4716 0.3363 0.2831 0.083 Uiso 0.5 1 calc R U P . .
H8B H 0.5175 0.4073 0.2709 0.083 Uiso 0.5 1 calc R U P . .
O12 O 0.57824(16) 0.3860(2) 0.56913(15) 0.0779(10) Uani 1 1 d G . . . .
H12C H 0.6088 0.4142 0.5665 0.117 Uiso 1 1 d G U . . .
H12D H 0.5795 0.3300 0.5570 0.117 Uiso 1 1 d G U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 N1 93.09(13) . . ?
O1 Cu1 N2 173.93(14) . . ?
O2 Cu1 O1 86.56(12) . . ?
O2 Cu1 N1 172.54(14) . . ?
O2 Cu1 N2 94.80(13) . . ?
N2 Cu1 N1 86.32(13) . . ?
C1 O1 Cu1 124.4(3) . . ?
C20 O2 Cu1 127.6(3) . . ?
C19 O3 C21 118.4(3) . . ?
Cu1 N1 H1 107.7 . . ?
C7 N1 Cu1 110.7(2) . . ?
C7 N1 H1 107.7 . . ?
C8 N1 Cu1 107.1(2) . . ?
C8 N1 H1 107.7 . . ?
C8 N1 C7 115.7(3) . . ?
Cu1 N2 H2 107.3 . . ?
C13 N2 Cu1 107.9(2) . . ?
C13 N2 H2 107.3 . . ?
C14 N2 Cu1 115.8(3) . . ?
C14 N2 H2 107.3 . . ?
C14 N2 C13 110.7(3) . . ?
O1 C1 C2 119.9(4) . . ?
O1 C1 C6 120.3(4) . . ?
C2 C1 C6 119.8(4) . . ?
C1 C2 H2A 120.3 . . ?
C3 C2 C1 119.4(5) . . ?
C3 C2 H2A 120.3 . . ?
C2 C3 H3A 119.4 . . ?
C4 C3 C2 121.2(5) . . ?
C4 C3 H3A 119.4 . . ?
C3 C4 H4A 120.3 . . ?
C5 C4 C3 119.3(4) . . ?
C5 C4 H4A 120.3 . . ?
C4 C5 H5 118.9 . . ?
C4 C5 C6 122.3(4) . . ?
C6 C5 H5 118.9 . . ?
C1 C6 C7 119.6(4) . . ?
C5 C6 C1 118.0(4) . . ?
C5 C6 C7 122.4(4) . . ?
N1 C7 H7A 109.8 . . ?
N1 C7 H7B 109.8 . . ?
C6 C7 N1 109.3(3) . . ?
C6 C7 H7A 109.8 . . ?
C6 C7 H7B 109.8 . . ?
H7A C7 H7B 108.3 . . ?
N1 C8 H8 108.1 . . ?
N1 C8 C9 113.5(3) . . ?
N1 C8 C13 107.8(3) . . ?
C9 C8 H8 108.1 . . ?
C9 C8 C13 111.1(4) . . ?
C13 C8 H8 108.1 . . ?
C8 C9 H9A 109.2 . . ?
C8 C9 H9B 109.2 . . ?
C8 C9 C10 111.9(4) . . ?
H9A C9 H9B 107.9 . . ?
C10 C9 H9A 109.2 . . ?
C10 C9 H9B 109.2 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 108.0 . . ?
C11 C10 C9 110.9(4) . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
C10 C11 H11A 109.6 . . ?
C10 C11 H11B 109.6 . . ?
C10 C11 C12 110.4(4) . . ?
H11A C11 H11B 108.1 . . ?
C12 C11 H11A 109.6 . . ?
C12 C11 H11B 109.6 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
C13 C12 C11 110.9(4) . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
N2 C13 C8 106.5(3) . . ?
N2 C13 H13 107.5 . . ?
C8 C13 H13 107.5 . . ?
C12 C13 N2 114.9(3) . . ?
C12 C13 C8 112.5(3) . . ?
C12 C13 H13 107.5 . . ?
N2 C14 H14A 108.4 . . ?
N2 C14 H14B 108.4 . . ?
N2 C14 C15 115.6(3) . . ?
H14A C14 H14B 107.4 . . ?
C15 C14 H14A 108.4 . . ?
C15 C14 H14B 108.4 . . ?
C16 C15 C14 116.9(4) . . ?
C20 C15 C14 123.2(3) . . ?
C20 C15 C16 119.6(4) . . ?
C15 C16 H16 119.2 . . ?
C17 C16 C15 121.6(4) . . ?
C17 C16 H16 119.2 . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.8(4) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.2(4) . . ?
C19 C18 H18 119.9 . . ?
O3 C19 C20 114.3(3) . . ?
C18 C19 O3 124.7(4) . . ?
C18 C19 C20 121.0(4) . . ?
O2 C20 C15 125.5(3) . . ?
O2 C20 C19 116.5(4) . . ?
C15 C20 C19 117.9(3) . . ?
O3 C21 H21A 109.5 . . ?
O3 C21 H21B 109.5 . . ?
O3 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O4 Cu2 O5 86.87(15) . . ?
O4 Cu2 N3 92.96(14) . . ?
O4 Cu2 N4 177.84(13) . . ?
O4 Cu2 O8 90.7(2) . . ?
O5 Cu2 N3 168.74(13) . . ?
O5 Cu2 N4 94.96(13) . . ?
O5 Cu2 O8 96.03(18) . . ?
N3 Cu2 N4 85.03(12) . . ?
N3 Cu2 O8 95.23(18) . . ?
N4 Cu2 O8 90.27(19) . . ?
C22 O4 Cu2 126.8(3) . . ?
C41 O5 Cu2 122.4(3) . . ?
C40 O6 C42 118.1(5) . . ?
Cu2 N3 H3 107.9 . . ?
C28 N3 Cu2 109.8(2) . . ?
C28 N3 H3 107.9 . . ?
C29 N3 Cu2 108.5(2) . . ?
C29 N3 H3 107.9 . . ?
C29 N3 C28 114.6(3) . . ?
Cu2 N4 H4 107.7 . . ?
C34 N4 Cu2 107.7(2) . . ?
C34 N4 H4 107.7 . . ?
C35 N4 Cu2 113.0(3) . . ?
C35 N4 H4 107.7 . . ?
C35 N4 C34 112.6(3) . . ?
O4 C22 C23 118.8(5) . . ?
O4 C22 C27 122.7(4) . . ?
C27 C22 C23 118.5(5) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 C22 121.2(6) . . ?
C24 C23 H23 119.4 . . ?
C23 C24 H24 119.7 . . ?
C23 C24 C25 120.6(6) . . ?
C25 C24 H24 119.7 . . ?
C24 C25 H25 120.1 . . ?
C26 C25 C24 119.9(6) . . ?
C26 C25 H25 120.1 . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.3(6) . . ?
C27 C26 H26 119.8 . . ?
C22 C27 C26 119.5(5) . . ?
C22 C27 C28 121.3(4) . . ?
C26 C27 C28 119.2(5) . . ?
N3 C28 C27 109.9(4) . . ?
N3 C28 H28A 109.7 . . ?
N3 C28 H28B 109.7 . . ?
C27 C28 H28A 109.7 . . ?
C27 C28 H28B 109.7 . . ?
H28A C28 H28B 108.2 . . ?
N3 C29 H29 108.2 . . ?
N3 C29 C30 113.0(3) . . ?
N3 C29 C34 107.4(3) . . ?
C30 C29 H29 108.2 . . ?
C34 C29 H29 108.2 . . ?
C34 C29 C30 111.7(3) . . ?
C29 C30 H30A 109.4 . . ?
C29 C30 H30B 109.4 . . ?
C29 C30 C31 111.0(3) . . ?
H30A C30 H30B 108.0 . . ?
C31 C30 H30A 109.4 . . ?
C31 C30 H30B 109.4 . . ?
C30 C31 H31A 109.4 . . ?
C30 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
C32 C31 C30 111.1(4) . . ?
C32 C31 H31A 109.4 . . ?
C32 C31 H31B 109.4 . . ?
C31 C32 H32A 109.4 . . ?
C31 C32 H32B 109.4 . . ?
C31 C32 C33 111.4(4) . . ?
H32A C32 H32B 108.0 . . ?
C33 C32 H32A 109.4 . . ?
C33 C32 H32B 109.4 . . ?
C32 C33 H33A 109.4 . . ?
C32 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
C34 C33 C32 111.0(3) . . ?
C34 C33 H33A 109.4 . . ?
C34 C33 H33B 109.4 . . ?
N4 C34 C29 106.8(3) . . ?
N4 C34 C33 114.6(3) . . ?
N4 C34 H34 108.2 . . ?
C29 C34 C33 110.8(3) . . ?
C29 C34 H34 108.2 . . ?
C33 C34 H34 108.2 . . ?
N4 C35 H35A 109.4 . . ?
N4 C35 H35B 109.4 . . ?
N4 C35 C36 111.3(4) . . ?
H35A C35 H35B 108.0 . . ?
C36 C35 H35A 109.4 . . ?
C36 C35 H35B 109.4 . . ?
C37 C36 C35 117.9(5) . . ?
C41 C36 C35 120.4(4) . . ?
C41 C36 C37 121.7(4) . . ?
C36 C37 H37 120.7 . . ?
C38 C37 C36 118.6(6) . . ?
C38 C37 H37 120.7 . . ?
C37 C38 H38 119.3 . . ?
C39 C38 C37 121.4(5) . . ?
C39 C38 H38 119.3 . . ?
C38 C39 H39 119.8 . . ?
C38 C39 C40 120.4(5) . . ?
C40 C39 H39 119.8 . . ?
O6 C40 C39 125.2(4) . . ?
O6 C40 C41 114.3(4) . . ?
C39 C40 C41 120.5(5) . . ?
O5 C41 C36 124.6(4) . . ?
O5 C41 C40 118.1(5) . . ?
C36 C41 C40 117.4(4) . . ?
O6 C42 H42A 109.5 . . ?
O6 C42 H42B 109.5 . . ?
O6 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C01N O10 H10 109.5 . . ?
O10 C01N H01A 109.5 . . ?
O10 C01N H01B 109.5 . . ?
O10 C01N H01C 109.5 . . ?
H01A C01N H01B 109.5 . . ?
H01A C01N H01C 109.5 . . ?
H01B C01N H01C 109.5 . . ?
H9C O9 H9D 104.5 . . ?
Cu2 O8 H8A 96.1 . . ?
Cu2 O8 H8B 96.1 . . ?
O8 O8 Cu2 160.1(7) 2_655 . ?
O8 O8 H8A 96.1 2_655 . ?
O8 O8 H8B 96.1 2_655 . ?
H8A O8 H8B 103.4 . . ?
H12C O12 H12D 109.6 . . ?
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 O1 1.902(3) . ?
Cu1 O2 1.891(3) . ?
Cu1 N1 2.009(3) . ?
Cu1 N2 1.996(4) . ?
O1 C1 1.350(5) . ?
O2 C20 1.333(5) . ?
O3 C19 1.394(5) . ?
O3 C21 1.426(5) . ?
N1 H1 1.0000 . ?
N1 C7 1.495(5) . ?
N1 C8 1.483(5) . ?
N2 H2 1.0000 . ?
N2 C13 1.500(5) . ?
N2 C14 1.487(5) . ?
C1 C2 1.399(7) . ?
C1 C6 1.411(6) . ?
C2 H2A 0.9500 . ?
C2 C3 1.397(6) . ?
C3 H3A 0.9500 . ?
C3 C4 1.372(7) . ?
C4 H4A 0.9500 . ?
C4 C5 1.368(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.401(6) . ?
C6 C7 1.486(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8 1.0000 . ?
C8 C9 1.519(5) . ?
C8 C13 1.531(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.526(7) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.523(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.542(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.494(6) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.503(5) . ?
C15 C16 1.402(5) . ?
C15 C20 1.397(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.368(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.381(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.381(5) . ?
C19 C20 1.422(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
Cu2 O4 1.910(3) . ?
Cu2 O5 1.921(3) . ?
Cu2 N3 2.008(3) . ?
Cu2 N4 2.013(3) . ?
Cu2 O8 2.472(6) . ?
O4 C22 1.336(6) . ?
O5 C41 1.343(6) . ?
O6 C40 1.378(7) . ?
O6 C42 1.444(6) . ?
N3 H3 1.0000 . ?
N3 C28 1.486(5) . ?
N3 C29 1.486(5) . ?
N4 H4 1.0000 . ?
N4 C34 1.493(5) . ?
N4 C35 1.486(5) . ?
C22 C23 1.409(7) . ?
C22 C27 1.393(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.364(9) . ?
C24 H24 0.9500 . ?
C24 C25 1.382(9) . ?
C25 H25 0.9500 . ?
C25 C26 1.378(8) . ?
C26 H26 0.9500 . ?
C26 C27 1.417(7) . ?
C27 C28 1.509(6) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29 1.0000 . ?
C29 C30 1.522(5) . ?
C29 C34 1.511(5) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.524(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.513(7) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.530(6) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.529(6) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.513(6) . ?
C36 C37 1.412(7) . ?
C36 C41 1.380(7) . ?
C37 H37 0.9500 . ?
C37 C38 1.385(7) . ?
C38 H38 0.9500 . ?
C38 C39 1.364(8) . ?
C39 H39 0.9500 . ?
C39 C40 1.381(8) . ?
C40 C41 1.437(6) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
O10 H10 0.8400 . ?
O10 C01N 1.385(8) . ?
C01N H01A 0.9800 . ?
C01N H01B 0.9800 . ?
C01N H01C 0.9800 . ?
O9 H9C 0.8699 . ?
O9 H9D 0.8703 . ?
O8 O8 1.014(12) 2_655 ?
O8 H8A 0.9900 . ?
O8 H8B 0.9900 . ?
O12 H12C 0.8497 . ?
O12 H12D 0.8504 . ?
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 O1 C1 C2 -141.0(3) . . . . ?
Cu1 O1 C1 C6 39.9(5) . . . . ?
Cu1 O2 C20 C15 8.1(6) . . . . ?
Cu1 O2 C20 C19 -175.4(3) . . . . ?
Cu1 N1 C7 C6 68.7(3) . . . . ?
Cu1 N1 C8 C9 -165.0(3) . . . . ?
Cu1 N1 C8 C13 -41.6(3) . . . . ?
Cu1 N2 C13 C8 -40.0(3) . . . . ?
Cu1 N2 C13 C12 -165.3(3) . . . . ?
Cu1 N2 C14 C15 50.9(4) . . . . ?
O1 Cu1 O2 C20 179.8(3) . . . . ?
O1 C1 C2 C3 -177.9(4) . . . . ?
O1 C1 C6 C5 179.3(4) . . . . ?
O1 C1 C6 C7 -0.7(6) . . . . ?
O3 C19 C20 O2 0.0(5) . . . . ?
O3 C19 C20 C15 176.7(3) . . . . ?
N1 C8 C9 C10 174.9(3) . . . . ?
N1 C8 C13 N2 54.4(4) . . . . ?
N1 C8 C13 C12 -178.9(3) . . . . ?
N2 Cu1 O2 C20 5.7(4) . . . . ?
N2 C14 C15 C16 150.2(4) . . . . ?
N2 C14 C15 C20 -37.0(6) . . . . ?
C1 C2 C3 C4 -1.5(7) . . . . ?
C1 C6 C7 N1 -56.8(5) . . . . ?
C2 C1 C6 C5 0.2(6) . . . . ?
C2 C1 C6 C7 -179.8(4) . . . . ?
C2 C3 C4 C5 0.3(8) . . . . ?
C3 C4 C5 C6 1.2(7) . . . . ?
C4 C5 C6 C1 -1.5(7) . . . . ?
C4 C5 C6 C7 178.6(4) . . . . ?
C5 C6 C7 N1 123.2(4) . . . . ?
C6 C1 C2 C3 1.2(6) . . . . ?
C7 N1 C8 C9 71.0(4) . . . . ?
C7 N1 C8 C13 -165.5(3) . . . . ?
C8 N1 C7 C6 -169.3(3) . . . . ?
C8 C9 C10 C11 -55.6(5) . . . . ?
C9 C8 C13 N2 179.3(3) . . . . ?
C9 C8 C13 C12 -53.9(5) . . . . ?
C9 C10 C11 C12 56.5(5) . . . . ?
C10 C11 C12 C13 -56.8(5) . . . . ?
C11 C12 C13 N2 177.7(4) . . . . ?
C11 C12 C13 C8 55.6(5) . . . . ?
C13 N2 C14 C15 174.1(3) . . . . ?
C13 C8 C9 C10 53.2(5) . . . . ?
C14 N2 C13 C8 -167.7(3) . . . . ?
C14 N2 C13 C12 67.0(5) . . . . ?
C14 C15 C16 C17 172.6(4) . . . . ?
C14 C15 C20 O2 5.0(6) . . . . ?
C14 C15 C20 C19 -171.4(4) . . . . ?
C15 C16 C17 C18 -0.3(7) . . . . ?
C16 C15 C20 O2 177.6(4) . . . . ?
C16 C15 C20 C19 1.2(5) . . . . ?
C16 C17 C18 C19 0.2(7) . . . . ?
C17 C18 C19 O3 -177.2(4) . . . . ?
C17 C18 C19 C20 0.6(6) . . . . ?
C18 C19 C20 O2 -178.0(4) . . . . ?
C18 C19 C20 C15 -1.3(6) . . . . ?
C20 C15 C16 C17 -0.4(6) . . . . ?
C21 O3 C19 C18 7.1(6) . . . . ?
C21 O3 C19 C20 -170.9(4) . . . . ?
Cu2 O4 C22 C23 -156.1(4) . . . . ?
Cu2 O4 C22 C27 23.0(7) . . . . ?
Cu2 O5 C41 C36 34.7(5) . . . . ?
Cu2 O5 C41 C40 -146.5(3) . . . . ?
Cu2 N3 C28 C27 69.2(4) . . . . ?
Cu2 N3 C29 C30 -163.4(3) . . . . ?
Cu2 N3 C29 C34 -39.7(3) . . . . ?
Cu2 N4 C34 C29 -42.4(3) . . . . ?
Cu2 N4 C34 C33 -165.5(3) . . . . ?
Cu2 N4 C35 C36 60.8(4) . . . . ?
O4 C22 C23 C24 177.6(5) . . . . ?
O4 C22 C27 C26 -177.5(4) . . . . ?
O4 C22 C27 C28 1.4(7) . . . . ?
O6 C40 C41 O5 0.7(5) . . . . ?
O6 C40 C41 C36 179.6(4) . . . . ?
N3 C29 C30 C31 177.1(4) . . . . ?
N3 C29 C34 N4 54.3(4) . . . . ?
N3 C29 C34 C33 179.8(3) . . . . ?
N4 C35 C36 C37 129.5(4) . . . . ?
N4 C35 C36 C41 -53.1(5) . . . . ?
C22 C23 C24 C25 0.7(9) . . . . ?
C22 C27 C28 N3 -51.3(5) . . . . ?
C23 C22 C27 C26 1.5(7) . . . . ?
C23 C22 C27 C28 -179.6(4) . . . . ?
C23 C24 C25 C26 -0.1(9) . . . . ?
C24 C25 C26 C27 0.2(8) . . . . ?
C25 C26 C27 C22 -1.0(7) . . . . ?
C25 C26 C27 C28 -179.9(4) . . . . ?
C26 C27 C28 N3 127.6(4) . . . . ?
C27 C22 C23 C24 -1.4(8) . . . . ?
C28 N3 C29 C30 73.4(4) . . . . ?
C28 N3 C29 C34 -162.8(3) . . . . ?
C29 N3 C28 C27 -168.4(3) . . . . ?
C29 C30 C31 C32 -55.4(5) . . . . ?
C30 C29 C34 N4 178.8(3) . . . . ?
C30 C29 C34 C33 -55.8(4) . . . . ?
C30 C31 C32 C33 55.6(5) . . . . ?
C31 C32 C33 C34 -55.6(5) . . . . ?
C32 C33 C34 N4 176.2(4) . . . . ?
C32 C33 C34 C29 55.3(5) . . . . ?
C34 N4 C35 C36 -176.8(3) . . . . ?
C34 C29 C30 C31 55.8(5) . . . . ?
C35 N4 C34 C29 -167.7(3) . . . . ?
C35 N4 C34 C33 69.2(4) . . . . ?
C35 C36 C37 C38 176.5(4) . . . . ?
C35 C36 C41 O5 1.3(6) . . . . ?
C35 C36 C41 C40 -177.5(4) . . . . ?
C36 C37 C38 C39 1.3(8) . . . . ?
C37 C36 C41 O5 178.6(4) . . . . ?
C37 C36 C41 C40 -0.3(6) . . . . ?
C37 C38 C39 C40 -0.6(8) . . . . ?
C38 C39 C40 O6 -179.0(4) . . . . ?
C38 C39 C40 C41 -0.6(7) . . . . ?
C39 C40 C41 O5 -178.0(4) . . . . ?
C39 C40 C41 C36 1.0(6) . . . . ?
C41 C36 C37 C38 -0.8(7) . . . . ?
C42 O6 C40 C39 -3.7(7) . . . . ?
C42 O6 C40 C41 177.8(4) . . . . ?
