# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cc1exp116
_database_code_depnum_ccdc_archive 'CCDC 2153939'
loop_
_audit_author_name
_audit_author_address
'Michel Giorgi'
;Aix Marseille Univ CNRS FSCM Spectropole Marseille
France
;
_audit_update_record             
;
2022-02-22 deposited with the CCDC.	2022-04-18 downloaded from the CCDC.
;
_audit_creation_date             2019-05-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H51 N13 O6, 1.5(C4 H10 O)'
_chemical_formula_sum            'C60 H66 N13 O7.50'
_chemical_formula_weight         1089.25
_chemical_melting_point          ?
_chemical_oxdiff_formula         'c54 h51 n13 o6'
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'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.7425(2)
_cell_length_b                   15.3879(3)
_cell_length_c                   20.5147(5)
_cell_angle_alpha                106.615(2)
_cell_angle_beta                 95.925(2)
_cell_angle_gamma                102.708(2)
_cell_volume                     2829.13(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    15734
_cell_measurement_temperature    203.00(10)
_cell_measurement_theta_max      71.2770
_cell_measurement_theta_min      4.3490
_shelx_estimated_absorpt_T_max   0.979
_shelx_estimated_absorpt_T_min   0.827
_exptl_absorpt_coefficient_mu    0.705
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68590
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1154
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            47874
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.901
_diffrn_reflns_theta_min         3.105
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      203.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3048
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -1.00  24.00   1.00    5.00    --   38.00  94.00  98.81   25
  2  ω    -89.00  -8.00   1.00    5.00    --  -40.32 -77.00   0.00   81
  3  ω    -40.00  31.00   1.00    5.00    --  -40.32  57.00  30.00   71
  4  ω    -89.00 -15.00   1.00    5.00    --  -40.32 -57.00-150.00   74
  5  ω   -113.00 -16.00   1.00    5.00    --  -40.32 -38.00  90.00   97
  6  ω    -73.00  31.00   1.00    5.00    --  -40.32  77.00 150.00  104
  7  ω    -86.00  -7.00   1.00    5.00    --  -40.32 125.00-120.00   79
  8  ω     10.00  91.00   1.00    5.00    --   40.32  19.00 -60.00   81
  9  ω     11.00  36.00   1.00    5.00    --   46.00  84.00  23.80   25
 10  ω     11.00  36.00   1.00    5.00    --   46.00  84.00 -88.49   25
 11  ω     17.00  42.00   1.00    5.00    --   50.00  80.00 -29.32   25
 12  ω     16.00  43.00   1.00    5.00    --   50.00  81.00-166.52   27
 13  ω     16.00  41.00   1.00    5.00    --   50.00  81.00 115.18   25
 14  ω     17.00  45.00   1.00    5.00    --   50.00  78.00-110.37   28
 15  ω     16.00  41.00   1.00    5.00    --   50.00  82.00  68.35   25
 16  ω     30.00  58.00   1.00    5.00    --   62.00  76.00 139.35   28
 17  ω     34.00  61.00   1.00    5.00    --   66.00  76.00-156.65   27
 18  ω     34.00  63.00   1.00    5.00    --   66.00  76.00 165.09   29
 19  ω     34.00  62.00   1.00    5.00    --   66.00  77.00 110.40   28
 20  ω     33.00 108.00   1.00    5.00    --   66.00  77.00  63.23   75
 21  ω     35.00  61.00   1.00    5.00    --   66.00  75.00  30.22   26
 22  ω     33.00  60.00   1.00    5.00    --   66.00  77.00 -85.10   27
 23  ω     91.00 143.00   1.00    5.00    --   70.00  77.00 -13.24   52
 24  ω    108.00 136.00   1.00    5.00    --   70.00  77.00-126.90   28
 25  ω     39.00  67.00   1.00    5.00    --   70.00  77.00 -13.24   28
 26  ω     40.00  68.00   1.00    5.00    --   70.00  64.00  48.07   28
 27  ω     37.00  79.00   1.00    5.00    --   70.00  77.00-126.90   42
 28  ω     38.00  68.00   1.00    5.00    --   70.00  76.00 -33.66   30
 29  ω     41.00  89.00   1.00   20.00    --   74.00  77.00 -61.46   48
 30  ω     62.00  92.00   1.00   20.00    --   90.00  54.00-143.17   30
 31  ω     71.00  97.00   1.00   20.00    --  102.66  77.00 120.00   26
 32  ω    133.00 160.00   1.00   20.00    --  102.66  61.00  90.00   27
 33  ω     73.00 178.00   1.00   20.00    --  102.66  77.00-180.00  105
 34  ω     74.00 102.00   1.00   20.00    --  102.66  61.00  90.00   28
 35  ω    110.00 174.00   1.00   20.00    --  102.66  77.00 -60.00   64
 36  ω     74.00 115.00   1.00   20.00    --  102.66  61.00 150.00   41
 37  ω     75.00 105.00   1.00   20.00    --  102.66  61.00 -30.00   30
 38  ω     71.00  97.00   1.00   20.00    --  102.66  77.00 -60.00   26
 39  ω     29.00 118.00   1.00   20.00    --  102.66-125.00 -60.00   89
 40  ω     35.00 108.00   1.00   20.00    --  102.66 -94.00  90.00   73
 41  ω     94.00 172.00   1.00   20.00    --  102.66 125.00  90.00   78
 42  ω     70.00 177.00   1.00   20.00    --  102.66  77.00  60.00  107
 43  ω     70.00 173.00   1.00   20.00    --  102.66  77.00-120.00  103
 44  ω     72.00  97.00   1.00   20.00    --  102.66  77.00  90.00   25
 45  ω    150.00 175.00   1.00   20.00    --  102.66  61.00 120.00   25
 46  ω     70.00 124.00   1.00   20.00    --  102.66  77.00  30.00   54
 47  ω     70.00 172.00   1.00   20.00    --  102.66  77.00 150.00  102
 48  ω     76.00 118.00   1.00   20.00    --  102.66  61.00 120.00   42
 49  ω     70.00 174.00   1.00   20.00    --  102.66  77.00 -90.00  104
 50  ω     75.00 103.00   1.00   20.00    --  102.66  61.00  30.00   28
 51  ω     64.00 134.00   1.00   20.00    --  102.66 -77.00  90.00   70
 52  ω     74.00 134.00   1.00   20.00    --  102.66  61.00  60.00   60
 53  ω     70.00 178.00   1.00   20.00    --  102.66  77.00   0.00  108
 54  ω     58.00 118.00   1.00   20.00    --  102.66-125.00  60.00   60
 55  ω     70.00 164.00   1.00   20.00    --  102.66  77.00 -30.00   94
 56  ω     70.00 155.00   1.00   20.00    --  102.66  77.00-150.00   85
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1267296000
_diffrn_orient_matrix_UB_12      -0.0840635000
_diffrn_orient_matrix_UB_13      -0.0069625000
_diffrn_orient_matrix_UB_21      -0.0988304000
_diffrn_orient_matrix_UB_22      0.0405042000
_diffrn_orient_matrix_UB_23      -0.0397552000
_diffrn_orient_matrix_UB_31      0.0361271000
_diffrn_orient_matrix_UB_32      -0.0548758000
_diffrn_orient_matrix_UB_33      -0.0686501000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7825
_reflns_number_total             10823
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     64.99
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.577
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     746
_refine_ls_number_reflns         10823
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0863
_refine_ls_R_factor_gt           0.0592
_refine_ls_restrained_S_all      1.055
_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)+(0.0781P)²+1.9455P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1529
_refine_ls_wR_factor_ref         0.1726
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Restrained distances
 O8-C61
 1.45 with sigma of 0.01
 O8-C60
 1.45 with sigma of 0.01
 C61-C59
 1.54 with sigma of 0.01
 C60-C59
 1.54 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C56 \\sim C55: within 1.7A with sigma of 0.001 and sigma for terminal atoms of
0.002
Uanis(C35) = Uanis(C355)
4. Rigid body (RIGU) restrains
 O8, C59, C60, C61
 with sigma for 1-2 distances of 0.0005 and sigma for 1-3 distances of 0.0005
5. Others
 Fixed Sof: C35(0.5) H35A(0.5) H35B(0.5) H35C(0.5) H59D(0.5) H59E(0.5)
 H59F(0.5) H59A(0.5) H59B(0.5) H59C(0.5) C60(0.5) H60A(0.5) H60B(0.5) C61(0.5)
 H61A(0.5) H61B(0.5) C355(0.5) H35D(0.5) H35E(0.5) H35F(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C7(H7A,H7B), C10(H10A,H10B), C18(H18A,H18B), C19(H19A,H19B),
 C25(H25A,H25B), C28(H28A,H28B), C36(H36A,H36B), C37(H37A,H37B), C43(H43A,H43B),
  C46(H46A,H46B), C54(H54A,H54B), C56(H56A,H56B), C57(H57A,H57B), C60(H60A,
 H60B), C61(H61A,H61B)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C8(H8), C12(H12), C15(H15), C21(H21), C22(H22),
 C23(H23), C26(H26), C30(H30), C33(H33), C39(H39), C40(H40), C41(H41), C44(H44),
  C48(H48), C51(H51)
6.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C35(H35A,H35B,H35C), C53(H53A,H53B,H53C), C55(H55A,H55B,
 H55C), C58(H58A,H58B,H58C), C59(H59D,H59E,H59F), C59(H59A,H59B,H59C),
 C355(H35D,H35E,H35F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.69722(19) 0.58920(13) 0.90552(9) 0.0459(4) Uani 1 1 d . . . . .
O2 O 0.83169(19) 0.68963(13) 0.83409(10) 0.0489(5) Uani 1 1 d . . . . .
O3 O 0.0923(2) 0.10600(12) 0.66178(10) 0.0511(5) Uani 1 1 d . . . . .
O4 O 0.1553(3) 0.20323(14) 0.79146(10) 0.0711(7) Uani 1 1 d . . . . .
O5 O 0.70376(17) 0.39167(13) 0.50109(9) 0.0408(4) Uani 1 1 d . . . . .
O6 O 0.4908(2) 0.24601(13) 0.44947(10) 0.0504(5) Uani 1 1 d . . . . .
N1 N 0.5942(2) 0.06348(15) 0.79080(12) 0.0437(5) Uani 1 1 d . . . . .
N2 N 0.7386(2) 0.21752(15) 0.93636(11) 0.0447(5) Uani 1 1 d . . . . .
N3 N 0.8631(2) 0.41424(15) 1.00719(11) 0.0424(5) Uani 1 1 d . . . . .
N4 N 0.8393(3) 0.47069(17) 1.06552(11) 0.0515(6) Uani 1 1 d . . . . .
N5 N 0.7558(3) 0.51926(17) 1.04710(12) 0.0523(6) Uani 1 1 d . . . . .
N6 N 0.4152(2) -0.13257(14) 0.71180(11) 0.0399(5) Uani 1 1 d . . . . .
N7 N 0.1495(2) -0.16565(14) 0.60927(11) 0.0417(5) Uani 1 1 d . . . . .
N8 N 0.0179(3) -0.19269(18) 0.57337(16) 0.0679(8) Uani 1 1 d . . . . .
N9 N -0.0133(3) -0.11749(18) 0.56371(16) 0.0675(8) Uani 1 1 d . . . . .
N10 N 0.7767(2) 0.28921(14) 0.77564(11) 0.0384(5) Uani 1 1 d . . . . .
N11 N 0.8864(2) 0.47302(14) 0.70993(11) 0.0386(5) Uani 1 1 d . . . . .
N12 N 0.9409(2) 0.56375(15) 0.71607(13) 0.0477(6) Uani 1 1 d . . . . .
N13 N 0.9300(2) 0.56919(16) 0.65271(13) 0.0464(5) Uani 1 1 d . . . . .
C1 C 0.5392(3) 0.10179(18) 0.85379(14) 0.0456(6) Uani 1 1 d . . . . .
H1A H 0.457897 0.054197 0.856254 0.055 Uiso 1 1 calc R . . . .
H1B H 0.504596 0.154784 0.849663 0.055 Uiso 1 1 calc R . . . .
C2 C 0.6435(3) 0.13367(18) 0.92087(14) 0.0454(6) Uani 1 1 d . . . . .
C3 C 0.6446(4) 0.0789(2) 0.96437(16) 0.0623(9) Uani 1 1 d . . . . .
H3 H 0.578365 0.020880 0.952811 0.075 Uiso 1 1 calc R . . . .
C4 C 0.7436(5) 0.1107(2) 1.02435(17) 0.0726(10) Uani 1 1 d . . . . .
H4 H 0.745360 0.074717 1.053811 0.087 Uiso 1 1 calc R . . . .
C5 C 0.8402(4) 0.1971(2) 1.03987(17) 0.0639(9) Uani 1 1 d . . . . .
H5 H 0.908351 0.220652 1.080175 0.077 Uiso 1 1 calc R . . . .
C6 C 0.8345(3) 0.24795(19) 0.99500(14) 0.0466(6) Uani 1 1 d . . . . .
C7 C 0.9387(3) 0.3427(2) 1.00942(16) 0.0516(7) Uani 1 1 d . . . . .
H7A H 0.997652 0.360615 1.054646 0.062 Uiso 1 1 calc R . . . .
H7B H 1.000955 0.338632 0.975314 0.062 Uiso 1 1 calc R . . . .
C8 C 0.7938(3) 0.42558(19) 0.95136(13) 0.0459(6) Uani 1 1 d . . . . .
H8 H 0.792391 0.394170 0.905146 0.055 Uiso 1 1 calc R . . . .
C9 C 0.7266(3) 0.49277(18) 0.97709(13) 0.0430(6) Uani 1 1 d . . . . .
C10 C 0.6242(3) 0.5285(2) 0.93952(17) 0.0560(8) Uani 1 1 d . . . . .
H10A H 0.554263 0.475845 0.905604 0.067 Uiso 1 1 calc R . . . .
H10B H 0.573675 0.562519 0.971948 0.067 Uiso 1 1 calc R . . . .
C11 C 0.6180(3) 0.59196(17) 0.84649(12) 0.0371(5) Uani 1 1 d . . . . .
C12 C 0.4732(3) 0.55207(16) 0.82532(12) 0.0351(5) Uani 1 1 d . . . . .
H12 H 0.421464 0.527213 0.854443 0.042 Uiso 1 1 calc R . . . .
C13 C 0.4015(3) 0.54782(15) 0.76137(12) 0.0329(5) Uani 1 1 d . . . . .
C14 C 0.4800(2) 0.58401(15) 0.71747(12) 0.0318(5) Uani 1 1 d . . . . .
C15 C 0.6238(3) 0.63199(17) 0.74215(13) 0.0366(5) Uani 1 1 d . . . . .
H15 H 0.674671 0.660169 0.714323 0.044 Uiso 1 1 calc R . . . .
C16 C 0.6932(3) 0.63913(17) 0.80643(13) 0.0377(5) Uani 1 1 d . . . . .
C17 C 0.8901(3) 0.7568(2) 0.80117(18) 0.0596(8) Uani 1 1 d . . . . .
H17A H 0.900240 0.724232 0.755180 0.089 Uiso 1 1 calc GR . . . .
H17B H 0.982024 0.794724 0.827268 0.089 Uiso 1 1 calc GR . . . .
H17C H 0.827052 0.796260 0.799088 0.089 Uiso 1 1 calc GR . . . .
C18 C 0.2413(2) 0.50488(16) 0.74381(13) 0.0340(5) Uani 1 1 d . . . . .
H18A H 0.201130 0.528569 0.709291 0.041 Uiso 1 1 calc R . . . .
H18B H 0.200658 0.525696 0.784918 0.041 Uiso 1 1 calc R . . . .
C19 C 0.6299(3) -0.02533(18) 0.78706(15) 0.0467(7) Uani 1 1 d . . . . .
H19A H 0.689556 -0.017813 0.830217 0.056 Uiso 1 1 calc R . . . .
H19B H 0.684649 -0.040090 0.750394 0.056 Uiso 1 1 calc R . . . .
C20 C 0.4993(3) -0.10624(17) 0.77374(14) 0.0429(6) Uani 1 1 d . . . . .
C21 C 0.4703(4) -0.15226(19) 0.82155(16) 0.0563(8) Uani 1 1 d . . . . .
H21 H 0.532016 -0.133680 0.863648 0.068 Uiso 1 1 calc R . . . .
C22 C 0.3494(4) -0.22591(19) 0.80659(16) 0.0583(8) Uani 1 1 d . . . . .
H22 H 0.328442 -0.257457 0.838304 0.070 Uiso 1 1 calc R . . . .
C23 C 0.2610(3) -0.25155(18) 0.74419(16) 0.0494(7) Uani 1 1 d . . . . .
H23 H 0.177269 -0.299580 0.733273 0.059 Uiso 1 1 calc R . . . .
C24 C 0.2986(3) -0.20450(17) 0.69720(14) 0.0404(6) Uani 1 1 d . . . . .
C25 C 0.2133(3) -0.23647(18) 0.62546(15) 0.0471(6) Uani 1 1 d . . . . .
H25A H 0.275030 -0.253788 0.592508 0.056 Uiso 1 1 calc R . . . .
H25B H 0.137626 -0.292236 0.619844 0.056 Uiso 1 1 calc R . . . .
C26 C 0.2037(3) -0.07385(19) 0.62234(16) 0.0554(8) Uani 1 1 d . . . . .
H26 H 0.294253 -0.037904 0.646106 0.066 Uiso 1 1 calc R . . . .
C27 C 0.0983(3) -0.04353(18) 0.59355(13) 0.0448(6) Uani 1 1 d . . . . .
C28 C 0.0963(4) 0.05256(19) 0.59349(14) 0.0534(7) Uani 1 1 d . . . . .
H28A H 0.181211 0.081043 0.578484 0.064 Uiso 1 1 calc R . . . .
H28B H 0.012973 0.050115 0.562088 0.064 Uiso 1 1 calc R . . . .
C29 C 0.1218(3) 0.20198(17) 0.67644(13) 0.0395(6) Uani 1 1 d . . . . .
C30 C 0.1230(2) 0.24833(18) 0.62808(13) 0.0368(5) Uani 1 1 d . . . . .
H30 H 0.097291 0.213402 0.581418 0.044 Uiso 1 1 calc R . . . .
C31 C 0.1619(2) 0.34658(17) 0.64718(12) 0.0329(5) Uani 1 1 d . . . . .
C32 C 0.1964(2) 0.39830(16) 0.71683(12) 0.0331(5) Uani 1 1 d . . . . .
C33 C 0.1901(3) 0.35057(17) 0.76594(13) 0.0393(6) Uani 1 1 d . . . . .
H33 H 0.209745 0.385113 0.812694 0.047 Uiso 1 1 calc R . . . .
C34 C 0.1556(3) 0.25404(18) 0.74664(13) 0.0425(6) Uani 1 1 d . . . . .
C35 C 0.2500(12) 0.2551(7) 0.8615(5) 0.077(3) Uani 0.5 1 d . . . A 1
H35A H 0.339618 0.290194 0.855463 0.115 Uiso 0.5 1 calc GR . . A 1
H35B H 0.266797 0.210607 0.883957 0.115 Uiso 0.5 1 calc GR . . A 1
H35C H 0.203728 0.297251 0.889341 0.115 Uiso 0.5 1 calc GR . . A 1
C36 C 0.1700(2) 0.39102(18) 0.58967(12) 0.0349(5) Uani 1 1 d . . . . .
H36A H 0.095596 0.352782 0.550411 0.042 Uiso 1 1 calc R . . . .
H36B H 0.152842 0.452751 0.605811 0.042 Uiso 1 1 calc R . . . .
C37 C 0.7121(3) 0.13038(19) 0.77816(15) 0.0455(6) Uani 1 1 d . . . . .
H37A H 0.750666 0.097508 0.739518 0.055 Uiso 1 1 calc R . . . .
H37B H 0.787496 0.154692 0.818503 0.055 Uiso 1 1 calc R . . . .
C38 C 0.6687(3) 0.21225(18) 0.76255(13) 0.0396(6) Uani 1 1 d . . . . .
C39 C 0.5311(3) 0.2060(2) 0.73301(15) 0.0475(7) Uani 1 1 d . . . . .
H39 H 0.458598 0.151290 0.724124 0.057 Uiso 1 1 calc R . . . .
C40 C 0.5030(3) 0.2825(2) 0.71693(15) 0.0479(7) Uani 1 1 d . . . . .
H40 H 0.411123 0.280162 0.697508 0.058 Uiso 1 1 calc R . . . .
C41 C 0.6128(3) 0.3622(2) 0.73003(14) 0.0429(6) Uani 1 1 d . . . . .
H41 H 0.596610 0.414629 0.719791 0.051 Uiso 1 1 calc R . . . .
C42 C 0.7482(3) 0.36255(17) 0.75888(12) 0.0361(5) Uani 1 1 d . . . . .
C43 C 0.8751(3) 0.44532(19) 0.77240(14) 0.0438(6) Uani 1 1 d . . . . .
H43A H 0.865183 0.497682 0.809683 0.053 Uiso 1 1 calc R . . . .
H43B H 0.961651 0.429037 0.786512 0.053 Uiso 1 1 calc R . . . .
C44 C 0.8427(3) 0.42090(18) 0.64340(14) 0.0400(6) Uani 1 1 d . . . . .
H44 H 0.802592 0.356346 0.625755 0.048 Uiso 1 1 calc R . . . .
C45 C 0.8695(2) 0.48238(18) 0.60693(14) 0.0375(5) Uani 1 1 d . . . . .
C46 C 0.8293(3) 0.46659(19) 0.53181(14) 0.0425(6) Uani 1 1 d . . . . .
H46A H 0.813353 0.523729 0.525112 0.051 Uiso 1 1 calc R . . . .
H46B H 0.907664 0.452331 0.508890 0.051 Uiso 1 1 calc R . . . .
C47 C 0.5786(2) 0.40003(17) 0.52506(12) 0.0328(5) Uani 1 1 d . . . . .
C48 C 0.5587(2) 0.47945(17) 0.57091(12) 0.0339(5) Uani 1 1 d . . . . .
H48 H 0.634362 0.533309 0.587836 0.041 Uiso 1 1 calc R . . . .
C49 C 0.4271(2) 0.48107(16) 0.59266(12) 0.0310(5) Uani 1 1 d . . . . .
C50 C 0.3143(2) 0.40029(17) 0.56688(12) 0.0320(5) Uani 1 1 d . . . . .
C51 C 0.3344(3) 0.32128(17) 0.51859(12) 0.0364(5) Uani 1 1 d . . . . .
H51 H 0.258129 0.267935 0.500252 0.044 Uiso 1 1 calc R . . . .
C52 C 0.4634(3) 0.32001(17) 0.49737(12) 0.0369(5) Uani 1 1 d . . . . .
C53 C 0.3737(4) 0.1659(3) 0.4170(2) 0.0852(13) Uani 1 1 d . . . . .
H53A H 0.405113 0.119145 0.384477 0.128 Uiso 1 1 calc GR . . . .
H53B H 0.299780 0.183726 0.393292 0.128 Uiso 1 1 calc GR . . . .
H53C H 0.337066 0.140713 0.451380 0.128 Uiso 1 1 calc GR . . . .
C54 C 0.4172(3) 0.57235(16) 0.64360(13) 0.0342(5) Uani 1 1 d . . . . .
H54A H 0.467671 0.624849 0.630604 0.041 Uiso 1 1 calc R . . . .
H54B H 0.317699 0.573501 0.641067 0.041 Uiso 1 1 calc R . . . .
O7 O 0.1828(4) 0.06423(19) 0.91072(14) 0.0812(8) Uani 1 1 d . . . . .
C55 C 0.3035(9) 0.1711(4) 1.0202(3) 0.150(2) Uani 1 1 d . U . . .
H55A H 0.366208 0.131001 1.020776 0.225 Uiso 1 1 calc GR . . . .
H55B H 0.290905 0.199852 1.066545 0.225 Uiso 1 1 calc GR . . . .
H55C H 0.344489 0.218978 1.001218 0.225 Uiso 1 1 calc GR . . . .
C56 C 0.1611(10) 0.1138(4) 0.9766(3) 0.149(2) Uani 1 1 d . U . . .
H56A H 0.114247 0.069965 0.998349 0.179 Uiso 1 1 calc R . . . .
H56B H 0.100367 0.154731 0.972124 0.179 Uiso 1 1 calc R . . . .
C57 C 0.0580(5) 0.0187(3) 0.8609(3) 0.1090(18) Uani 1 1 d . . . . .
H57A H 0.004859 0.063682 0.856340 0.131 Uiso 1 1 calc R . . . .
H57B H -0.002336 -0.029144 0.875148 0.131 Uiso 1 1 calc R . . . .
C58 C 0.0971(6) -0.0252(3) 0.7935(3) 0.1004(15) Uani 1 1 d . . . . .
H58A H 0.011969 -0.055807 0.759322 0.151 Uiso 1 1 calc GR . . . .
H58B H 0.147940 -0.070668 0.798029 0.151 Uiso 1 1 calc GR . . . .
H58C H 0.156894 0.022316 0.779644 0.151 Uiso 1 1 calc GR . . . .
O8 O 0.500000 0.000000 0.500000 0.1336(19) Uani 1 2 d DS TU P . .
C59 C 0.3034(9) -0.1328(6) 0.4292(4) 0.177(3) Uani 1 1 d D U . . .
H59D H 0.311704 -0.166966 0.461305 0.266 Uiso 0.5 1 calc GR . . B 1
H59E H 0.277543 -0.175878 0.382937 0.266 Uiso 0.5 1 calc GR . . B 1
H59F H 0.231076 -0.099790 0.438672 0.266 Uiso 0.5 1 calc GR . . B 1
H59A H 0.250338 -0.104143 0.403328 0.266 Uiso 0.5 1 calc GR . . C -2
H59B H 0.239273 -0.184753 0.436621 0.266 Uiso 0.5 1 calc GR . . C -2
H59C H 0.373237 -0.154898 0.403923 0.266 Uiso 0.5 1 calc GR . . C -2
C60 C 0.4376(15) -0.0668(10) 0.4363(5) 0.168(6) Uani 0.5 1 d D U . D 1
H60A H 0.505837 -0.102597 0.421989 0.202 Uiso 0.5 1 calc R . . D 1
H60B H 0.425414 -0.033387 0.403471 0.202 Uiso 0.5 1 calc R . . D 1
C61 C 0.3753(19) -0.0639(14) 0.4957(7) 0.248(12) Uani 0.5 1 d D U . D -2
H61A H 0.308018 -0.029088 0.513376 0.297 Uiso 0.5 1 calc R . . D -2
H61B H 0.393767 -0.098398 0.527061 0.297 Uiso 0.5 1 calc R . . D -2
C355 C 0.1594(12) 0.2563(7) 0.8608(5) 0.077(3) Uani 0.5 1 d . . . A 2
H35D H 0.251955 0.299698 0.879036 0.115 Uiso 0.5 1 calc GR . . A 2
H35E H 0.141502 0.214738 0.887900 0.115 Uiso 0.5 1 calc GR . . A 2
H35F H 0.087610 0.290341 0.862560 0.115 Uiso 0.5 1 calc GR . . A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 C10 1.432(3) . ?
O1 C11 1.384(3) . ?
O2 C16 1.369(3) . ?
O2 C17 1.438(3) . ?
O3 C28 1.417(3) . ?
O3 C29 1.377(3) . ?
O4 C34 1.367(3) . ?
O4 C35 1.516(11) . ?
O4 C355 1.415(11) . ?
O5 C46 1.424(3) . ?
O5 C47 1.380(3) . ?
O6 C52 1.371(3) . ?
O6 C53 1.421(4) . ?
N1 C1 1.467(4) . ?
N1 C19 1.466(3) . ?
N1 C37 1.463(3) . ?
N2 C2 1.343(3) . ?
N2 C6 1.339(3) . ?
N3 N4 1.339(3) . ?
N3 C7 1.461(4) . ?
N3 C8 1.343(3) . ?
N4 N5 1.315(3) . ?
N5 C9 1.356(3) . ?
N6 C20 1.340(3) . ?
N6 C24 1.338(3) . ?
N7 N8 1.325(3) . ?
N7 C25 1.465(3) . ?
N7 C26 1.331(3) . ?
N8 N9 1.321(4) . ?
N9 C27 1.331(4) . ?
N10 C38 1.339(3) . ?
N10 C42 1.345(3) . ?
N11 N12 1.344(3) . ?
N11 C43 1.469(3) . ?
N11 C44 1.338(3) . ?
N12 N13 1.321(3) . ?
N13 C45 1.355(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.508(4) . ?
C2 C3 1.392(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.373(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.380(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.372(4) . ?
C6 C7 1.512(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8 0.9300 . ?
C8 C9 1.354(4) . ?
C9 C10 1.488(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.377(3) . ?
C11 C16 1.404(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.398(3) . ?
C13 C14 1.396(3) . ?
C13 C18 1.515(3) . ?
C14 C15 1.396(3) . ?
C14 C54 1.519(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.382(3) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C32 1.518(3) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.510(4) . ?
C20 C21 1.382(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.380(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.367(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.394(4) . ?
C24 C25 1.501(4) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26 0.9300 . ?
C26 C27 1.365(4) . ?
C27 C28 1.483(4) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.377(3) . ?
C29 C34 1.397(4) . ?
C30 H30 0.9300 . ?
C30 C31 1.401(3) . ?
C31 C32 1.386(3) . ?
C31 C36 1.524(3) . ?
C32 C33 1.405(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.376(4) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C50 1.517(3) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.518(4) . ?
C38 C39 1.385(4) . ?
C39 H39 0.9300 . ?
C39 C40 1.384(4) . ?
C40 H40 0.9300 . ?
C40 C41 1.377(4) . ?
C41 H41 0.9300 . ?
C41 C42 1.387(3) . ?
C42 C43 1.504(3) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 H44 0.9300 . ?
C44 C45 1.363(3) . ?
C45 C46 1.486(4) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 C48 1.378(4) . ?
C47 C52 1.399(3) . ?
C48 H48 0.9300 . ?
C48 C49 1.403(3) . ?
C49 C50 1.392(3) . ?
C49 C54 1.522(3) . ?
C50 C51 1.398(4) . ?
C51 H51 0.9300 . ?
C51 C52 1.375(4) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
O7 C56 1.412(6) . ?
O7 C57 1.405(6) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C55 C56 1.502(10) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 C58 1.483(7) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
O8 C60 1.388(8) 2_656 ?
O8 C60 1.388(8) . ?
O8 C61 1.362(9) . ?
C59 H59D 0.9600 . ?
C59 H59E 0.9600 . ?
C59 H59F 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C59 C60 1.433(9) . ?
C59 C61 1.457(9) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C355 H35D 0.9600 . ?
C355 H35E 0.9600 . ?
C355 H35F 0.9600 . ?

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
C11 O1 C10 115.5(2) . . ?
C16 O2 C17 114.8(2) . . ?
C29 O3 C28 116.9(2) . . ?
C34 O4 C35 115.1(4) . . ?
C34 O4 C355 113.7(4) . . ?
C47 O5 C46 118.2(2) . . ?
C52 O6 C53 116.8(2) . . ?
C19 N1 C1 112.7(2) . . ?
C37 N1 C1 114.1(2) . . ?
C37 N1 C19 111.4(2) . . ?
C6 N2 C2 118.5(2) . . ?
N4 N3 C7 120.5(2) . . ?
N4 N3 C8 111.0(2) . . ?
C8 N3 C7 127.9(2) . . ?
N5 N4 N3 106.8(2) . . ?
N4 N5 C9 108.8(2) . . ?
C24 N6 C20 118.2(2) . . ?
N8 N7 C25 118.9(2) . . ?
N8 N7 C26 110.2(2) . . ?
C26 N7 C25 130.8(2) . . ?
N9 N8 N7 107.4(2) . . ?
N8 N9 C27 108.9(2) . . ?
C38 N10 C42 117.7(2) . . ?
N12 N11 C43 119.5(2) . . ?
C44 N11 N12 110.8(2) . . ?
C44 N11 C43 129.6(2) . . ?
N13 N12 N11 106.6(2) . . ?
N12 N13 C45 109.2(2) . . ?
N1 C1 H1A 108.2 . . ?
N1 C1 H1B 108.2 . . ?
N1 C1 C2 116.2(2) . . ?
H1A C1 H1B 107.4 . . ?
C2 C1 H1A 108.2 . . ?
C2 C1 H1B 108.2 . . ?
N2 C2 C1 116.6(2) . . ?
N2 C2 C3 121.0(3) . . ?
C3 C2 C1 122.4(3) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0(3) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.8 . . ?
C3 C4 C5 118.4(3) . . ?
C5 C4 H4 120.8 . . ?
C4 C5 H5 120.5 . . ?
C6 C5 C4 119.1(3) . . ?
C6 C5 H5 120.5 . . ?
N2 C6 C5 122.9(3) . . ?
N2 C6 C7 116.0(2) . . ?
C5 C6 C7 121.1(3) . . ?
N3 C7 C6 110.9(2) . . ?
N3 C7 H7A 109.5 . . ?
N3 C7 H7B 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 108.0 . . ?
N3 C8 H8 127.5 . . ?
N3 C8 C9 104.9(2) . . ?
C9 C8 H8 127.5 . . ?
N5 C9 C10 122.3(3) . . ?
C8 C9 N5 108.5(2) . . ?
C8 C9 C10 129.0(3) . . ?
O1 C10 C9 110.9(2) . . ?
O1 C10 H10A 109.5 . . ?
O1 C10 H10B 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 108.0 . . ?
O1 C11 C16 116.4(2) . . ?
C12 C11 O1 124.5(2) . . ?
C12 C11 C16 119.1(2) . . ?
C11 C12 H12 119.0 . . ?
C11 C12 C13 122.0(2) . . ?
C13 C12 H12 119.0 . . ?
C12 C13 C18 117.8(2) . . ?
C14 C13 C12 118.7(2) . . ?
C14 C13 C18 123.4(2) . . ?
C13 C14 C15 118.5(2) . . ?
C13 C14 C54 123.2(2) . . ?
C15 C14 C54 118.3(2) . . ?
C14 C15 H15 118.8 . . ?
C16 C15 C14 122.4(2) . . ?
C16 C15 H15 118.8 . . ?
O2 C16 C11 117.3(2) . . ?
O2 C16 C15 124.2(2) . . ?
C15 C16 C11 118.5(2) . . ?
O2 C17 H17A 109.5 . . ?
O2 C17 H17B 109.5 . . ?
O2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 108.6 . . ?
C13 C18 H18B 108.6 . . ?
C13 C18 C32 114.68(19) . . ?
H18A C18 H18B 107.6 . . ?
C32 C18 H18A 108.6 . . ?
C32 C18 H18B 108.6 . . ?
N1 C19 H19A 109.0 . . ?
N1 C19 H19B 109.0 . . ?
N1 C19 C20 112.8(2) . . ?
H19A C19 H19B 107.8 . . ?
C20 C19 H19A 109.0 . . ?
C20 C19 H19B 109.0 . . ?
N6 C20 C19 115.9(2) . . ?
N6 C20 C21 121.9(2) . . ?
C21 C20 C19 122.2(2) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.7(3) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 120.7 . . ?
C23 C22 C21 118.6(3) . . ?
C23 C22 H22 120.7 . . ?
C22 C23 H23 120.5 . . ?
C22 C23 C24 118.9(3) . . ?
C24 C23 H23 120.5 . . ?
N6 C24 C23 122.5(2) . . ?
N6 C24 C25 116.5(2) . . ?
C23 C24 C25 120.8(2) . . ?
N7 C25 C24 113.9(2) . . ?
N7 C25 H25A 108.8 . . ?
N7 C25 H25B 108.8 . . ?
C24 C25 H25A 108.8 . . ?
C24 C25 H25B 108.8 . . ?
H25A C25 H25B 107.7 . . ?
N7 C26 H26 127.2 . . ?
N7 C26 C27 105.6(2) . . ?
C27 C26 H26 127.2 . . ?
N9 C27 C26 107.9(2) . . ?
N9 C27 C28 122.3(3) . . ?
C26 C27 C28 129.7(3) . . ?
O3 C28 C27 107.8(2) . . ?
O3 C28 H28A 110.1 . . ?
O3 C28 H28B 110.1 . . ?
C27 C28 H28A 110.1 . . ?
C27 C28 H28B 110.1 . . ?
H28A C28 H28B 108.5 . . ?
O3 C29 C30 125.3(2) . . ?
O3 C29 C34 115.4(2) . . ?
C30 C29 C34 119.3(2) . . ?
C29 C30 H30 119.1 . . ?
C29 C30 C31 121.9(2) . . ?
C31 C30 H30 119.1 . . ?
C30 C31 C36 117.8(2) . . ?
C32 C31 C30 118.8(2) . . ?
C32 C31 C36 123.3(2) . . ?
C31 C32 C18 123.7(2) . . ?
C31 C32 C33 119.0(2) . . ?
C33 C32 C18 117.3(2) . . ?
C32 C33 H33 119.2 . . ?
C34 C33 C32 121.7(2) . . ?
C34 C33 H33 119.2 . . ?
O4 C34 C29 115.9(2) . . ?
O4 C34 C33 124.8(2) . . ?
C33 C34 C29 119.2(2) . . ?
O4 C35 H35A 109.5 . . ?
O4 C35 H35B 109.5 . . ?
O4 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C31 C36 H36A 109.2 . . ?
C31 C36 H36B 109.2 . . ?
H36A C36 H36B 107.9 . . ?
C50 C36 C31 111.85(18) . . ?
C50 C36 H36A 109.2 . . ?
C50 C36 H36B 109.2 . . ?
N1 C37 H37A 108.9 . . ?
N1 C37 H37B 108.9 . . ?
N1 C37 C38 113.5(2) . . ?
H37A C37 H37B 107.7 . . ?
C38 C37 H37A 108.9 . . ?
C38 C37 H37B 108.9 . . ?
N10 C38 C37 114.4(2) . . ?
N10 C38 C39 122.6(2) . . ?
C39 C38 C37 122.9(2) . . ?
C38 C39 H39 120.5 . . ?
C40 C39 C38 118.9(2) . . ?
C40 C39 H39 120.5 . . ?
C39 C40 H40 120.4 . . ?
C41 C40 C39 119.2(2) . . ?
C41 C40 H40 120.4 . . ?
C40 C41 H41 120.8 . . ?
C40 C41 C42 118.4(2) . . ?
C42 C41 H41 120.8 . . ?
N10 C42 C41 123.1(2) . . ?
N10 C42 C43 115.0(2) . . ?
C41 C42 C43 121.9(2) . . ?
N11 C43 C42 110.4(2) . . ?
N11 C43 H43A 109.6 . . ?
N11 C43 H43B 109.6 . . ?
C42 C43 H43A 109.6 . . ?
C42 C43 H43B 109.6 . . ?
H43A C43 H43B 108.1 . . ?
N11 C44 H44 127.3 . . ?
N11 C44 C45 105.5(2) . . ?
C45 C44 H44 127.3 . . ?
N13 C45 C44 107.9(2) . . ?
N13 C45 C46 122.1(2) . . ?
C44 C45 C46 129.7(2) . . ?
O5 C46 C45 112.0(2) . . ?
O5 C46 H46A 109.2 . . ?
O5 C46 H46B 109.2 . . ?
C45 C46 H46A 109.2 . . ?
C45 C46 H46B 109.2 . . ?
H46A C46 H46B 107.9 . . ?
O5 C47 C52 114.8(2) . . ?
C48 C47 O5 125.8(2) . . ?
C48 C47 C52 119.4(2) . . ?
C47 C48 H48 119.2 . . ?
C47 C48 C49 121.7(2) . . ?
C49 C48 H48 119.2 . . ?
C48 C49 C54 117.3(2) . . ?
C50 C49 C48 118.8(2) . . ?
C50 C49 C54 123.9(2) . . ?
C49 C50 C36 123.9(2) . . ?
C49 C50 C51 118.9(2) . . ?
C51 C50 C36 117.1(2) . . ?
C50 C51 H51 119.0 . . ?
C52 C51 C50 122.0(2) . . ?
C52 C51 H51 119.0 . . ?
O6 C52 C47 115.4(2) . . ?
O6 C52 C51 125.4(2) . . ?
C51 C52 C47 119.1(2) . . ?
O6 C53 H53A 109.5 . . ?
O6 C53 H53B 109.5 . . ?
O6 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C14 C54 C49 112.33(18) . . ?
C14 C54 H54A 109.1 . . ?
C14 C54 H54B 109.1 . . ?
C49 C54 H54A 109.1 . . ?
C49 C54 H54B 109.1 . . ?
H54A C54 H54B 107.9 . . ?
C57 O7 C56 115.3(5) . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C56 C55 H55A 109.5 . . ?
C56 C55 H55B 109.5 . . ?
C56 C55 H55C 109.5 . . ?
O7 C56 C55 108.9(6) . . ?
O7 C56 H56A 109.9 . . ?
O7 C56 H56B 109.9 . . ?
C55 C56 H56A 109.9 . . ?
C55 C56 H56B 109.9 . . ?
H56A C56 H56B 108.3 . . ?
O7 C57 H57A 109.8 . . ?
O7 C57 H57B 109.8 . . ?
O7 C57 C58 109.4(4) . . ?
H57A C57 H57B 108.2 . . ?
C58 C57 H57A 109.8 . . ?
C58 C57 H57B 109.8 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C60 O8 C60 180.0 . 2_656 ?
H59D C59 H59E 109.5 . . ?
H59D C59 H59F 109.5 . . ?
H59E C59 H59F 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C60 C59 H59D 109.5 . . ?
C60 C59 H59E 109.5 . . ?
C60 C59 H59F 109.5 . . ?
C61 C59 H59A 109.5 . . ?
C61 C59 H59B 109.5 . . ?
C61 C59 H59C 109.5 . . ?
O8 C60 C59 119.9(9) . . ?
O8 C60 H60A 107.4 . . ?
O8 C60 H60B 107.4 . . ?
C59 C60 H60A 107.4 . . ?
C59 C60 H60B 107.4 . . ?
H60A C60 H60B 106.9 . . ?
O8 C61 C59 120.0(10) . . ?
O8 C61 H61A 107.3 . . ?
O8 C61 H61B 107.3 . . ?
C59 C61 H61A 107.3 . . ?
C59 C61 H61B 107.3 . . ?
H61A C61 H61B 106.9 . . ?
O4 C355 H35D 109.5 . . ?
O4 C355 H35E 109.5 . . ?
O4 C355 H35F 109.5 . . ?
H35D C355 H35E 109.5 . . ?
H35D C355 H35F 109.5 . . ?
H35E C355 H35F 109.5 . . ?

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 C11 C12 C13 -172.7(2) . . . . ?
O1 C11 C16 O2 -9.5(3) . . . . ?
O1 C11 C16 C15 170.6(2) . . . . ?
O3 C29 C30 C31 -176.4(2) . . . . ?
O3 C29 C34 O4 0.1(4) . . . . ?
O3 C29 C34 C33 178.4(2) . . . . ?
O5 C47 C48 C49 -179.6(2) . . . . ?
O5 C47 C52 O6 -1.4(3) . . . . ?
O5 C47 C52 C51 179.4(2) . . . . ?
N1 C1 C2 N2 78.4(3) . . . . ?
N1 C1 C2 C3 -100.3(3) . . . . ?
N1 C19 C20 N6 66.6(3) . . . . ?
N1 C19 C20 C21 -115.3(3) . . . . ?
N1 C37 C38 N10 156.7(2) . . . . ?
N1 C37 C38 C39 -27.3(4) . . . . ?
N2 C2 C3 C4 0.3(5) . . . . ?
N2 C6 C7 N3 54.2(3) . . . . ?
N3 N4 N5 C9 0.4(3) . . . . ?
N3 C8 C9 N5 -0.5(3) . . . . ?
N3 C8 C9 C10 -174.4(3) . . . . ?
N4 N3 C7 C6 97.3(3) . . . . ?
N4 N3 C8 C9 0.8(3) . . . . ?
N4 N5 C9 C8 0.1(3) . . . . ?
N4 N5 C9 C10 174.5(2) . . . . ?
N5 C9 C10 O1 111.4(3) . . . . ?
N6 C20 C21 C22 -1.9(5) . . . . ?
N6 C24 C25 N7 -63.9(3) . . . . ?
N7 N8 N9 C27 -0.1(4) . . . . ?
N7 C26 C27 N9 -0.9(4) . . . . ?
N7 C26 C27 C28 178.2(3) . . . . ?
N8 N7 C25 C24 -139.7(3) . . . . ?
N8 N7 C26 C27 0.8(4) . . . . ?
N8 N9 C27 C26 0.6(4) . . . . ?
N8 N9 C27 C28 -178.5(3) . . . . ?
N9 C27 C28 O3 109.3(3) . . . . ?
N10 C38 C39 C40 -0.7(4) . . . . ?
N10 C42 C43 N11 127.5(2) . . . . ?
N11 N12 N13 C45 -0.2(3) . . . . ?
N11 C44 C45 N13 0.8(3) . . . . ?
N11 C44 C45 C46 -172.7(2) . . . . ?
N12 N11 C43 C42 148.5(2) . . . . ?
N12 N11 C44 C45 -0.9(3) . . . . ?
N12 N13 C45 C44 -0.3(3) . . . . ?
N12 N13 C45 C46 173.7(2) . . . . ?
N13 C45 C46 O5 -145.8(2) . . . . ?
C1 N1 C19 C20 71.3(3) . . . . ?
C1 N1 C37 C38 -66.3(3) . . . . ?
C1 C2 C3 C4 178.9(3) . . . . ?
C2 N2 C6 C5 0.2(5) . . . . ?
C2 N2 C6 C7 179.9(3) . . . . ?
C2 C3 C4 C5 0.0(6) . . . . ?
C3 C4 C5 C6 -0.2(6) . . . . ?
C4 C5 C6 N2 0.1(5) . . . . ?
C4 C5 C6 C7 -179.6(3) . . . . ?
C5 C6 C7 N3 -126.1(3) . . . . ?
C6 N2 C2 C1 -179.1(3) . . . . ?
C6 N2 C2 C3 -0.4(4) . . . . ?
C7 N3 N4 N5 -172.7(2) . . . . ?
C7 N3 C8 C9 172.0(2) . . . . ?
C8 N3 N4 N5 -0.7(3) . . . . ?
C8 N3 C7 C6 -73.2(4) . . . . ?
C8 C9 C10 O1 -75.6(4) . . . . ?
C10 O1 C11 C12 9.6(4) . . . . ?
C10 O1 C11 C16 -170.4(3) . . . . ?
C11 O1 C10 C9 151.5(2) . . . . ?
C11 C12 C13 C14 0.9(4) . . . . ?
C11 C12 C13 C18 -178.3(2) . . . . ?
C12 C11 C16 O2 170.5(2) . . . . ?
C12 C11 C16 C15 -9.4(4) . . . . ?
C12 C13 C14 C15 -6.8(3) . . . . ?
C12 C13 C14 C54 172.1(2) . . . . ?
C12 C13 C18 C32 -81.3(3) . . . . ?
C13 C14 C15 C16 4.6(4) . . . . ?
C13 C14 C54 C49 -86.9(3) . . . . ?
C13 C18 C32 C31 -95.9(3) . . . . ?
C13 C18 C32 C33 84.1(3) . . . . ?
C14 C13 C18 C32 99.5(3) . . . . ?
C14 C15 C16 O2 -176.4(2) . . . . ?
C14 C15 C16 C11 3.5(4) . . . . ?
C15 C14 C54 C49 92.0(3) . . . . ?
C16 C11 C12 C13 7.3(4) . . . . ?
C17 O2 C16 C11 -163.2(3) . . . . ?
C17 O2 C16 C15 16.7(4) . . . . ?
C18 C13 C14 C15 172.4(2) . . . . ?
C18 C13 C14 C54 -8.6(3) . . . . ?
C18 C32 C33 C34 -177.6(2) . . . . ?
C19 N1 C1 C2 66.5(3) . . . . ?
C19 N1 C37 C38 164.7(2) . . . . ?
C19 C20 C21 C22 -179.9(3) . . . . ?
C20 N6 C24 C23 1.0(4) . . . . ?
C20 N6 C24 C25 -175.5(2) . . . . ?
C20 C21 C22 C23 0.1(5) . . . . ?
C21 C22 C23 C24 2.1(5) . . . . ?
C22 C23 C24 N6 -2.7(4) . . . . ?
C22 C23 C24 C25 173.7(3) . . . . ?
C23 C24 C25 N7 119.5(3) . . . . ?
C24 N6 C20 C19 179.5(2) . . . . ?
C24 N6 C20 C21 1.3(4) . . . . ?
C25 N7 N8 N9 -178.1(3) . . . . ?
C25 N7 C26 C27 178.0(3) . . . . ?
C26 N7 N8 N9 -0.5(4) . . . . ?
C26 N7 C25 C24 43.3(4) . . . . ?
C26 C27 C28 O3 -69.6(4) . . . . ?
C28 O3 C29 C30 15.5(4) . . . . ?
C28 O3 C29 C34 -163.1(3) . . . . ?
C29 O3 C28 C27 166.0(2) . . . . ?
C29 C30 C31 C32 -1.7(4) . . . . ?
C29 C30 C31 C36 175.8(2) . . . . ?
C30 C29 C34 O4 -178.6(3) . . . . ?
C30 C29 C34 C33 -0.3(4) . . . . ?
C30 C31 C32 C18 179.4(2) . . . . ?
C30 C31 C32 C33 -0.6(3) . . . . ?
C30 C31 C36 C50 -85.5(3) . . . . ?
C31 C32 C33 C34 2.4(4) . . . . ?
C31 C36 C50 C49 -94.6(3) . . . . ?
C31 C36 C50 C51 83.4(3) . . . . ?
C32 C31 C36 C50 91.8(3) . . . . ?
C32 C33 C34 O4 176.1(3) . . . . ?
C32 C33 C34 C29 -2.0(4) . . . . ?
C34 C29 C30 C31 2.2(4) . . . . ?
C35 O4 C34 C29 154.4(5) . . . . ?
C35 O4 C34 C33 -23.8(6) . . . . ?
C36 C31 C32 C18 2.1(3) . . . . ?
C36 C31 C32 C33 -177.9(2) . . . . ?
C36 C50 C51 C52 -176.1(2) . . . . ?
C37 N1 C1 C2 -61.8(3) . . . . ?
C37 N1 C19 C20 -159.0(2) . . . . ?
C37 C38 C39 C40 -176.3(3) . . . . ?
C38 N10 C42 C41 1.1(4) . . . . ?
C38 N10 C42 C43 -177.8(2) . . . . ?
C38 C39 C40 C41 0.7(4) . . . . ?
C39 C40 C41 C42 0.2(4) . . . . ?
C40 C41 C42 N10 -1.1(4) . . . . ?
C40 C41 C42 C43 177.7(3) . . . . ?
C41 C42 C43 N11 -51.4(3) . . . . ?
C42 N10 C38 C37 175.8(2) . . . . ?
C42 N10 C38 C39 -0.2(4) . . . . ?
C43 N11 N12 N13 -176.1(2) . . . . ?
C43 N11 C44 C45 175.5(2) . . . . ?
C44 N11 N12 N13 0.7(3) . . . . ?
C44 N11 C43 C42 -27.7(4) . . . . ?
C44 C45 C46 O5 26.9(4) . . . . ?
C46 O5 C47 C48 8.1(3) . . . . ?
C46 O5 C47 C52 -173.9(2) . . . . ?
C47 O5 C46 C45 61.0(3) . . . . ?
C47 C48 C49 C50 -0.2(3) . . . . ?
C47 C48 C49 C54 179.8(2) . . . . ?
C48 C47 C52 O6 176.7(2) . . . . ?
C48 C47 C52 C51 -2.5(3) . . . . ?
C48 C49 C50 C36 176.0(2) . . . . ?
C48 C49 C50 C51 -2.0(3) . . . . ?
C48 C49 C54 C14 -80.5(2) . . . . ?
C49 C50 C51 C52 2.0(3) . . . . ?
C50 C49 C54 C14 99.5(2) . . . . ?
C50 C51 C52 O6 -178.8(2) . . . . ?
C50 C51 C52 C47 0.3(4) . . . . ?
C52 C47 C48 C49 2.5(3) . . . . ?
C53 O6 C52 C47 -176.0(3) . . . . ?
C53 O6 C52 C51 3.1(4) . . . . ?
C54 C14 C15 C16 -174.4(2) . . . . ?
C54 C49 C50 C36 -4.0(3) . . . . ?
C54 C49 C50 C51 178.0(2) . . . . ?
C56 O7 C57 C58 176.5(4) . . . . ?
C57 O7 C56 C55 -170.8(4) . . . . ?
C355 O4 C34 C29 -167.1(5) . . . . ?
C355 O4 C34 C33 14.7(6) . . . . ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.554
_oxdiff_exptl_absorpt_empirical_full_min 0.672
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cc1exp134
_database_code_depnum_ccdc_archive 'CCDC 2154000'
loop_
_audit_author_name
_audit_author_address
'Michel Giorgi'
;Aix Marseille Univ CNRS FSCM Spectropole Marseille
France
;
_audit_update_record             
;
2022-02-22 deposited with the CCDC.	2022-04-18 downloaded from the CCDC.
;
_audit_creation_date             2019-12-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'3(C54 H51 Cu N13 O6), 6(C F3 O3 S), 3(C2 H3 N)'
_chemical_formula_sum            'C174 H162 Cu3 F18 N42 O36 S6'
_chemical_formula_weight         4142.43
_chemical_melting_point          ?
_chemical_oxdiff_formula         'c58 h55 Cl3 Cu1 f6 n13 o12 s2'
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'
F F 0.0727 0.0534 '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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.81820(10)
_cell_length_b                   24.6077(3)
_cell_length_c                   34.2051(4)
_cell_angle_alpha                87.5100(10)
_cell_angle_beta                 86.7650(10)
_cell_angle_gamma                81.9360(10)
_cell_volume                     11490.1(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    60068
_cell_measurement_temperature    203.01(10)
_cell_measurement_theta_max      70.8460
_cell_measurement_theta_min      3.2020
_shelx_estimated_absorpt_T_max   0.768
_shelx_estimated_absorpt_T_min   0.637
_exptl_absorpt_coefficient_mu    1.552
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.02820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             4266
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1055
_diffrn_reflns_av_unetI/netI     0.0558
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            196803
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.189
_diffrn_reflns_theta_min         3.216
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      203.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3048
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -1.00  24.00   1.00    5.00    --   38.00  94.00  83.41   25
  2  ω     -1.00  24.00   1.00    5.00    --   38.00  95.00-134.21   25
  3  ω   -113.00 -13.00   1.00    5.00    --  -41.32 -57.00 -60.00  100
  4  ω   -115.00 -17.00   1.00    5.00    --  -41.32 -38.00   0.00   98
  5  ω    -64.00  29.00   1.00    5.00    --  -41.32  57.00  90.00   93
  6  ω   -116.00 -17.00   1.00    5.00    --  -41.32 -38.00 120.00   99
  7  ω     23.00  90.00   1.00    5.00    --   41.32-125.00   0.00   67
  8  ω     23.00  94.00   1.00    5.00    --   41.32-125.00-120.00   71
  9  ω     11.00  37.00   1.00    5.00    --   46.00  84.00 -30.60   26
 10  ω     16.00  41.00   1.00    5.00    --   50.00  82.00  33.08   25
 11  ω     17.00  45.00   1.00    5.00    --   50.00  81.00 156.60   28
 12  ω     17.00  44.00   1.00    5.00    --   50.00  81.00  96.82   27
 13  ω     17.00  42.00   1.00    5.00    --   50.00  80.00-146.70   25
 14  ω     16.00  41.00   1.00    5.00    --   50.00  82.00 -79.59   25
 15  ω     68.00 123.00   1.00    5.00    --   58.00  77.00  61.97   55
 16  ω     26.00  51.00   1.00    5.00    --   58.00  77.00  61.97   25
 17  ω     29.00  56.00   1.00    5.00    --   62.00  77.00 154.17   27
 18  ω     33.00  59.00   1.00    5.00    --   66.00  77.00   6.74   26
 19  ω     37.00  65.00   1.00    5.00    --   70.00  77.00  84.04   28
 20  ω     38.00  64.00   1.00    5.00    --   70.00  76.00 -64.71   26
 21  ω     38.00  64.00   1.00    5.00    --   70.00  76.00-163.44   26
 22  ω     42.00  69.00   1.00   20.00    --   74.00  75.00  29.64   27
 23  ω    100.00 135.00   1.00   20.00    --   74.00  77.00 -45.22   35
 24  ω     41.00  67.00   1.00   20.00    --   74.00  77.00-154.81   26
 25  ω     41.00  70.00   1.00   20.00    --   74.00  77.00 116.77   29
 26  ω     41.00  68.00   1.00   20.00    --   74.00  77.00 -45.22   27
 27  ω     41.00  66.00   1.00   20.00    --   74.00  77.00 161.79   25
 28  ω     42.00  68.00   1.00   20.00    --   74.00  76.00-104.31   26
 29  ω     42.00  68.00   1.00   20.00    --   74.00  75.00   8.20   26
 30  ω     42.00 131.00   1.00   20.00    --   74.00  76.00  98.05   89
 31  ω     45.00  71.00   1.00   20.00    --   78.00  77.00  51.11   26
 32  ω     46.00  74.00   1.00   20.00    --   78.00  76.00-135.07   28
 33  ω     73.00 108.00   1.00   20.00    --  101.41 -94.00 -90.00   35
 34  ω     70.00 154.00   1.00   20.00    --  101.41  77.00 -90.00   84
 35  ω     99.00 170.00   1.00   20.00    --  101.41 125.00-150.00   71
 36  ω     69.00 137.00   1.00   20.00    --  101.41  77.00 150.00   68
 37  ω     69.00 124.00   1.00   20.00    --  101.41  77.00-120.00   55
 38  ω     69.00 175.00   1.00   20.00    --  101.41  77.00  90.00  106
 39  ω     99.00 151.00   1.00   20.00    --  101.41  77.00 -30.00   52
 40  ω     69.00  95.00   1.00   20.00    --  101.41  77.00 -30.00   26
 41  ω     69.00 156.00   1.00   20.00    --  101.41  77.00  60.00   87
 42  ω     69.00 155.00   1.00   20.00    --  101.41  77.00   0.00   86
 43  ω    139.00 174.00   1.00   20.00    --  101.41 125.00  90.00   35
 44  ω     69.00 165.00   1.00   20.00    --  101.41  77.00 120.00   96
 45  ω     69.00 159.00   1.00   20.00    --  101.41  77.00  30.00   90
 46  ω     69.00 177.00   1.00   20.00    --  101.41  77.00-180.00  108
 47  ω     29.00 109.00   1.00   20.00    --  101.41 -94.00 150.00   80
 48  ω     69.00 142.00   1.00   20.00    --  101.41  77.00-150.00   73
 49  ω     20.00 109.00   1.00   20.00    --  101.41 -94.00  30.00   89
 50  ω     69.00 177.00   1.00   20.00    --  101.41  77.00 -60.00  108
 51  ω     29.00 127.00   1.00   20.00    --  101.41 -61.00-180.00   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1076227000
_diffrn_orient_matrix_UB_12      0.0005279000
_diffrn_orient_matrix_UB_13      -0.0142827000
_diffrn_orient_matrix_UB_21      -0.0058047000
_diffrn_orient_matrix_UB_22      0.0596705000
_diffrn_orient_matrix_UB_23      0.0128085000
_diffrn_orient_matrix_UB_31      0.0331008000
_diffrn_orient_matrix_UB_32      -0.0210330000
_diffrn_orient_matrix_UB_33      0.0408604000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                33344
_reflns_number_total             43691
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     64.99
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.487
_refine_diff_density_min         -0.614
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2611
_refine_ls_number_reflns         43691
_refine_ls_number_restraints     210
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0564
_refine_ls_restrained_S_all      1.094
_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)+(0.0936P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1576
_refine_ls_wR_factor_ref         0.1680
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 S6, F16, F17, F18, F19, F20, F21, O34, O35, O36, O37, O38, O39, C2AA, C169
 with sigma for 1-2 distances of 0.0005 and sigma for 1-3 distances of 0.0005
 S3, F7, F8, F9, F22, F23, F24, O25, O26, O27, C165, C170
 with sigma for 1-2 distances of 0.0005 and sigma for 1-3 distances of 0.0005
3. Others
 Fixed Sof: F7(0.5) F8(0.5) F9(0.5) F22(0.5) F23(0.5) F24(0.5) C165(0.5)
 C170(0.5) F16(0.5) F17(0.5) F18(0.5) F19(0.5) F20(0.5) F21(0.5) O34(0.5)
 O35(0.5) O36(0.5) O37(0.5) O38(0.5) O39(0.5) C2AA(0.5) C169(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C7(H7A,H7B), C10(H10A,H10B), C18(H18A,H18B), C24(H24A,H24B),
 C27(H27A,H27B), C35(H35A,H35B), C41(H41A,H41B), C44(H44A,H44B), C52(H52A,H52B),
  C53(H53A,H53B), C54(H54A,H54B), C55(H55A,H55B), C61(H61A,H61B), C64(H64A,
 H64B), C72(H72A,H72B), C78(H78A,H78B), C81(H81A,H81B), C89(H89A,H89B),
 C95(H95A,H95B), C98(H98A,H98B), C106(H10F,H10G), C107(H10H,H10I), C108(H10J,
 H10K), C109(H10L,H10M), C115(H11A,H11B), C118(H11C,H11D), C126(H12D,H12E),
 C132(H13A,H13B), C135(H13C,H13D), C143(H14D,H14E), C149(H14F,H14G), C152(H15A,
 H15B), C160(H16A,H16B), C161(H16C,H16D), C162(H16E,H16F)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C8(H8), C12(H12), C15(H15), C20(H20), C21(H21),
 C22(H22), C25(H25), C29(H29), C32(H32), C37(H37), C38(H38), C39(H39), C43(H43),
  C46(H46), C49(H49), C57(H57), C58(H58), C59(H59), C62(H62), C66(H66),
 C69(H69), C74(H74), C75(H75), C76(H76), C79(H79), C83(H83), C86(H86), C91(H91),
  C92(H92), C93(H93), C96(H96), C100(H100), C103(H103), C111(H111), C112(H112),
 C113(H113), C116(H116), C120(H120), C123(H123), C128(H128), C129(H129),
 C130(H130), C133(H133), C137(H137), C140(H140), C145(H145), C146(H146),
 C147(H147), C150(H150), C154(H154), C157(H157)
4.c Idealised Me refined with riding coordinates:
 C17(H17A,H17B,H17C), C34(H34A,H34B,H34C), C51(H51A,H51B,H51C), C71(H71A,H71B,
 H71C), C88(H88A,H88B,H88C), C105(H10C,H10D,H10E), C125(H12A,H12B,H12C),
 C142(H14A,H14B,H14C), C159(H15C,H15D,H15E), C276(H27C,H27D,H27E), C270(H27F,
 H27G,H27H), C273(H27I,H27J,H27K)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.04189(2) 0.75872(2) 0.77387(2) 0.03249(8) Uani 1 1 d . . . . .
O1 O 0.07654(16) 0.95362(13) 0.97315(7) 0.0903(8) Uani 1 1 d . . . . .
O2 O 0.17666(18) 0.85478(12) 0.95938(8) 0.0855(7) Uani 1 1 d . . . . .
O3 O 0.48158(10) 0.80923(6) 0.78921(5) 0.0414(4) Uani 1 1 d . . . . .
O4 O 0.51121(13) 0.88937(8) 0.73429(6) 0.0542(4) Uani 1 1 d . . . . .
O5 O 0.1748(2) 1.10249(8) 0.76036(9) 0.0885(8) Uani 1 1 d . . . . .
O6 O 0.0677(2) 1.12427(12) 0.82398(11) 0.1053(10) Uani 1 1 d . . . . .
N1 N -0.05676(13) 0.72559(8) 0.74320(6) 0.0403(4) Uani 1 1 d . . . . .
N2 N -0.09717(12) 0.80283(8) 0.79958(6) 0.0364(4) Uani 1 1 d . . . . .
N3 N -0.02882(14) 0.88667(9) 0.87460(6) 0.0460(5) Uani 1 1 d . . . . .
N4 N -0.03128(18) 0.93471(10) 0.85416(8) 0.0611(6) Uani 1 1 d . . . . .
N5 N -0.0238(2) 0.97233(11) 0.87952(10) 0.0727(8) Uani 1 1 d . . . . .
N6 N 0.04490(12) 0.80715(7) 0.72347(5) 0.0316(4) Uani 1 1 d . . . . .
N7 N 0.13549(14) 0.93598(7) 0.74202(6) 0.0407(4) Uani 1 1 d . . . . .
N8 N 0.23233(15) 0.92395(9) 0.73361(8) 0.0534(5) Uani 1 1 d . . . . .
N9 N 0.26678(17) 0.97078(10) 0.72744(8) 0.0626(6) Uani 1 1 d . . . . .
N10 N 0.05322(13) 0.68684(7) 0.80478(6) 0.0378(4) Uani 1 1 d . . . . .
N11 N 0.22172(12) 0.74057(7) 0.81824(5) 0.0338(4) Uani 1 1 d . . . . .
N12 N 0.17285(12) 0.77004(7) 0.78976(5) 0.0342(4) Uani 1 1 d . . . . .
N13 N 0.23655(12) 0.79360(7) 0.76720(5) 0.0339(4) Uani 1 1 d . . . . .
C0AA C 0.1624(3) 1.10071(13) 0.82927(15) 0.0839(12) Uani 1 1 d . . . . .
C1 C -0.15086(16) 0.76340(11) 0.74187(8) 0.0447(6) Uani 1 1 d . . . . .
H1A H -0.203701 0.742085 0.738742 0.054 Uiso 1 1 calc R . . . .
H1B H -0.147990 0.788397 0.719246 0.054 Uiso 1 1 calc R . . . .
C2 C -0.17271(15) 0.79613(9) 0.77814(8) 0.0410(5) Uani 1 1 d . . . . .
C3 C -0.26673(17) 0.82162(11) 0.78734(10) 0.0550(7) Uani 1 1 d . . . . .
H3 H -0.318279 0.816863 0.772058 0.066 Uiso 1 1 calc R . . . .
C4 C -0.28233(18) 0.85388(14) 0.81926(11) 0.0672(9) Uani 1 1 d . . . . .
H4 H -0.344726 0.871687 0.825694 0.081 Uiso 1 1 calc R . . . .
C5 C -0.20485(17) 0.85997(12) 0.84201(10) 0.0574(7) Uani 1 1 d . . . . .
H5 H -0.214293 0.881198 0.864101 0.069 Uiso 1 1 calc R . . . .
C6 C -0.11322(15) 0.83352(10) 0.83085(7) 0.0403(5) Uani 1 1 d . . . . .
C7 C -0.02525(16) 0.83602(10) 0.85434(7) 0.0431(5) Uani 1 1 d . . . . .
H7A H -0.019623 0.805577 0.873443 0.052 Uiso 1 1 calc R . . . .
H7B H 0.032969 0.831500 0.836930 0.052 Uiso 1 1 calc R . . . .
C8 C -0.01834(19) 0.89306(14) 0.91250(9) 0.0588(7) Uani 1 1 d . . . . .
H8 H -0.013955 0.866105 0.932484 0.071 Uiso 1 1 calc R . . . .
C9 C -0.0155(2) 0.94797(15) 0.91555(10) 0.0673(9) Uani 1 1 d . . . . .
C10 C -0.0035(3) 0.9796(2) 0.95092(12) 0.0954(14) Uani 1 1 d . . . . .
H10A H 0.008190 1.016502 0.942755 0.115 Uiso 1 1 calc R . . . .
H10B H -0.063383 0.982515 0.967357 0.115 Uiso 1 1 calc R . . . .
C11 C 0.1685(2) 0.95113(18) 0.95326(10) 0.0736(10) Uani 1 1 d . . . . .
C12 C 0.2084(2) 0.99749(17) 0.94237(11) 0.0789(11) Uani 1 1 d . . . . .
H12 H 0.172529 1.031458 0.947750 0.095 Uiso 1 1 calc R . . . .
C13 C 0.3010(2) 0.99596(15) 0.92342(10) 0.0716(9) Uani 1 1 d . . . . .
C14 C 0.3545(2) 0.94408(14) 0.91674(9) 0.0636(8) Uani 1 1 d . . . . .
C15 C 0.3145(2) 0.89712(15) 0.92888(9) 0.0647(8) Uani 1 1 d . . . . .
H15 H 0.351284 0.863033 0.924675 0.078 Uiso 1 1 calc R . . . .
C16 C 0.2207(2) 0.89906(17) 0.94726(10) 0.0714(9) Uani 1 1 d . . . . .
C17 C 0.2272(3) 0.80085(18) 0.95109(14) 0.1005(13) Uani 1 1 d . . . . .
H17A H 0.242614 0.798550 0.923443 0.151 Uiso 1 1 calc R . . . .
H17B H 0.185993 0.773715 0.959388 0.151 Uiso 1 1 calc R . . . .
H17C H 0.286467 0.794366 0.964922 0.151 Uiso 1 1 calc R . . . .
C18 C -0.00575(16) 0.72253(9) 0.70409(7) 0.0412(5) Uani 1 1 d . . . . .
H18A H -0.048861 0.712597 0.684979 0.049 Uiso 1 1 calc R . . . .
H18B H 0.051515 0.694809 0.704606 0.049 Uiso 1 1 calc R . . . .
C19 C 0.02424(15) 0.77778(9) 0.69313(7) 0.0351(5) Uani 1 1 d . . . . .
C20 C 0.02901(17) 0.79766(11) 0.65494(7) 0.0446(5) Uani 1 1 d . . . . .
H20 H 0.014681 0.776720 0.634582 0.053 Uiso 1 1 calc R . . . .
C21 C 0.05557(18) 0.84950(11) 0.64741(8) 0.0491(6) Uani 1 1 d . . . . .
H21 H 0.061183 0.863488 0.621809 0.059 Uiso 1 1 calc R . . . .
C22 C 0.07356(17) 0.88004(10) 0.67834(7) 0.0442(5) Uani 1 1 d . . . . .
H22 H 0.090328 0.915145 0.673759 0.053 Uiso 1 1 calc R . . . .
C23 C 0.06661(14) 0.85830(8) 0.71635(7) 0.0338(4) Uani 1 1 d . . . . .
C24 C 0.07689(16) 0.89223(9) 0.75118(7) 0.0376(5) Uani 1 1 d . . . . .
H24A H 0.012289 0.908065 0.760980 0.045 Uiso 1 1 calc R . . . .
H24B H 0.106660 0.868420 0.771838 0.045 Uiso 1 1 calc R . . . .
C25 C 0.10812(19) 0.99069(10) 0.74120(9) 0.0497(6) Uani 1 1 d . . . . .
H25 H 0.045637 1.009480 0.746016 0.060 Uiso 1 1 calc R . . . .
C26 C 0.1927(2) 1.01263(11) 0.73169(10) 0.0586(7) Uani 1 1 d . . . . .
C27 C 0.2091(3) 1.07110(14) 0.72664(13) 0.0846(12) Uani 1 1 d . . . . .
H27A H 0.278453 1.072613 0.721698 0.101 Uiso 1 1 calc R . . . .
H27B H 0.175499 1.087509 0.703960 0.101 Uiso 1 1 calc R . . . .
C28 C 0.2202(3) 1.08872(11) 0.79506(13) 0.0770(11) Uani 1 1 d . . . . .
C29 C 0.3169(2) 1.06662(11) 0.79783(13) 0.0732(10) Uani 1 1 d . . . . .
H29 H 0.355760 1.059018 0.775105 0.088 Uiso 1 1 calc R . . . .
C30 C 0.3580(2) 1.05531(11) 0.83483(12) 0.0689(9) Uani 1 1 d . . . . .
C31 C 0.3008(2) 1.06588(12) 0.86834(12) 0.0718(10) Uani 1 1 d . . . . .
C32 C 0.2032(3) 1.09007(13) 0.86536(13) 0.0800(11) Uani 1 1 d . . . . .
H32 H 0.165152 1.099125 0.888053 0.096 Uiso 1 1 calc R . . . .
C34 C 0.0019(3) 1.1246(2) 0.8566(2) 0.137(2) Uani 1 1 d . . . . .
H34A H -0.062755 1.138737 0.848806 0.205 Uiso 1 1 calc R . . . .
H34B H 0.020870 1.147460 0.876040 0.205 Uiso 1 1 calc R . . . .
H34C H 0.002440 1.087855 0.867279 0.205 Uiso 1 1 calc R . . . .
C35 C -0.0716(2) 0.67115(11) 0.76063(9) 0.0567(7) Uani 1 1 d . . . . .
H35A H -0.066527 0.644965 0.739967 0.068 Uiso 1 1 calc R . . . .
H35B H -0.137130 0.673473 0.772789 0.068 Uiso 1 1 calc R . . . .
C36 C 0.00143(17) 0.65049(10) 0.79081(8) 0.0455(6) Uani 1 1 d . . . . .
C37 C 0.0102(2) 0.59661(11) 0.80498(10) 0.0606(8) Uani 1 1 d . . . . .
H37 H -0.025236 0.571689 0.794605 0.073 Uiso 1 1 calc R . . . .
C38 C 0.0723(2) 0.58047(12) 0.83470(11) 0.0699(10) Uani 1 1 d . . . . .
H38 H 0.079166 0.544466 0.844720 0.084 Uiso 1 1 calc R . . . .
C39 C 0.12399(18) 0.61809(11) 0.84942(9) 0.0567(7) Uani 1 1 d . . . . .
H39 H 0.165379 0.607946 0.869793 0.068 Uiso 1 1 calc R . . . .
C40 C 0.11395(15) 0.67106(10) 0.83370(7) 0.0397(5) Uani 1 1 d . . . . .
C41 C 0.16926(16) 0.71262(10) 0.84949(7) 0.0412(5) Uani 1 1 d . . . . .
H41A H 0.123969 0.739499 0.863639 0.049 Uiso 1 1 calc R . . . .
H41B H 0.215603 0.694515 0.867774 0.049 Uiso 1 1 calc R . . . .
C42 C 0.32548(14) 0.77940(9) 0.78165(7) 0.0341(4) Uani 1 1 d . . . . .
C43 C 0.31681(15) 0.74508(9) 0.81402(7) 0.0359(5) Uani 1 1 d . . . . .
H43 H 0.366472 0.728557 0.829613 0.043 Uiso 1 1 calc R . . . .
C44 C 0.41332(16) 0.79823(10) 0.76146(7) 0.0417(5) Uani 1 1 d . . . . .
H44A H 0.444618 0.770217 0.744023 0.050 Uiso 1 1 calc R . . . .
H44B H 0.393728 0.831311 0.745754 0.050 Uiso 1 1 calc R . . . .
C45 C 0.47377(14) 0.86357(9) 0.80004(8) 0.0400(5) Uani 1 1 d . . . . .
C46 C 0.46142(15) 0.87495(10) 0.83895(8) 0.0443(6) Uani 1 1 d . . . . .
H46 H 0.451690 0.846739 0.857105 0.053 Uiso 1 1 calc R . . . .
C47 C 0.46300(17) 0.92786(11) 0.85222(9) 0.0515(6) Uani 1 1 d . . . . .
C48 C 0.47474(18) 0.96978(11) 0.82454(10) 0.0564(7) Uani 1 1 d . . . . .
C49 C 0.48963(19) 0.95746(11) 0.78508(10) 0.0560(7) Uani 1 1 d . . . . .
H49 H 0.498951 0.985617 0.766826 0.067 Uiso 1 1 calc R . . . .
C50 C 0.49106(16) 0.90454(10) 0.77200(8) 0.0458(6) Uani 1 1 d . . . . .
C51 C 0.5269(2) 0.93125(14) 0.70554(10) 0.0695(9) Uani 1 1 d . . . . .
H51A H 0.545999 0.914928 0.680809 0.104 Uiso 1 1 calc R . . . .
H51B H 0.577636 0.950771 0.713365 0.104 Uiso 1 1 calc R . . . .
H51C H 0.467482 0.956297 0.703072 0.104 Uiso 1 1 calc R . . . .
C52 C 0.4564(2) 0.93620(14) 0.89669(10) 0.0633(8) Uani 1 1 d . . . . .
H52A H 0.494156 0.904623 0.909177 0.076 Uiso 1 1 calc R . . . .
H52B H 0.487632 0.968045 0.901481 0.076 Uiso 1 1 calc R . . . .
C53 C 0.3338(3) 1.04922(15) 0.90961(12) 0.0839(12) Uani 1 1 d . . . . .
H53A H 0.404541 1.045782 0.909645 0.101 Uiso 1 1 calc R . . . .
H53B H 0.306805 1.077645 0.927509 0.101 Uiso 1 1 calc R . . . .
C54 C 0.4650(2) 1.02975(12) 0.83415(12) 0.0696(9) Uani 1 1 d . . . . .
H54A H 0.502391 1.049122 0.814685 0.084 Uiso 1 1 calc R . . . .
H54B H 0.491121 1.033196 0.859514 0.084 Uiso 1 1 calc R . . . .
Cu2 Cu 0.64893(2) 0.52307(2) 0.87407(2) 0.03305(8) Uani 1 1 d . . . . .
O7 O 0.20698(10) 0.47026(6) 0.87043(5) 0.0406(4) Uani 1 1 d . . . . .
O8 O 0.17133(13) 0.40838(8) 0.93578(6) 0.0549(5) Uani 1 1 d . . . . .
O9 O 0.59374(12) 0.27762(7) 0.70393(6) 0.0528(4) Uani 1 1 d . . . . .
O10 O 0.49362(14) 0.37870(7) 0.70570(6) 0.0614(5) Uani 1 1 d . . . . .
O11 O 0.50246(18) 0.18758(8) 0.93842(7) 0.0730(6) Uani 1 1 d . . . . .
O12 O 0.61136(17) 0.15444(11) 0.87693(8) 0.0822(7) Uani 1 1 d . . . . .
N15 N 0.75567(13) 0.55741(8) 0.89787(6) 0.0402(4) Uani 1 1 d . . . . .
N16 N 0.64196(12) 0.58903(7) 0.83646(6) 0.0335(4) Uani 1 1 d . . . . .
N17 N 0.51480(12) 0.51180(7) 0.86155(6) 0.0348(4) Uani 1 1 d . . . . .
N18 N 0.46488(12) 0.53688(7) 0.83157(5) 0.0326(4) Uani 1 1 d . . . . .
N19 N 0.45199(12) 0.49254(7) 0.88687(6) 0.0371(4) Uani 1 1 d . . . . .
N20 N 0.78430(12) 0.47183(8) 0.84874(6) 0.0403(4) Uani 1 1 d . . . . .
N21 N 0.70818(14) 0.37722(8) 0.78429(7) 0.0459(5) Uani 1 1 d . . . . .
N22 N 0.70904(18) 0.33650(10) 0.81184(8) 0.0596(6) Uani 1 1 d . . . . .
N23 N 0.69986(17) 0.29156(10) 0.79354(8) 0.0586(6) Uani 1 1 d . . . . .
N24 N 0.64327(12) 0.48889(7) 0.93038(6) 0.0350(4) Uani 1 1 d . . . . .
N25 N 0.54441(14) 0.35777(8) 0.93223(6) 0.0423(4) Uani 1 1 d . . . . .
N26 N 0.44690(15) 0.37189(9) 0.93916(8) 0.0544(6) Uani 1 1 d . . . . .
N27 N 0.41206(17) 0.32718(10) 0.95191(8) 0.0607(6) Uani 1 1 d . . . . .
C55 C 0.78059(18) 0.60436(11) 0.87234(9) 0.0497(6) Uani 1 1 d . . . . .
H55A H 0.840637 0.592928 0.857004 0.060 Uiso 1 1 calc R . . . .
H55B H 0.792009 0.633921 0.888599 0.060 Uiso 1 1 calc R . . . .
C56 C 0.70142(15) 0.62509(9) 0.84532(7) 0.0386(5) Uani 1 1 d . . . . .
C57 C 0.69427(18) 0.67736(10) 0.82818(8) 0.0460(6) Uani 1 1 d . . . . .
H57 H 0.734824 0.702105 0.835143 0.055 Uiso 1 1 calc R . . . .
C58 C 0.62553(18) 0.69189(10) 0.80051(9) 0.0518(6) Uani 1 1 d . . . . .
H58 H 0.618870 0.726898 0.788724 0.062 Uiso 1 1 calc R . . . .
C59 C 0.56676(16) 0.65445(10) 0.79036(8) 0.0442(6) Uani 1 1 d . . . . .
H59 H 0.521679 0.663426 0.771118 0.053 Uiso 1 1 calc R . . . .
C60 C 0.57594(14) 0.60350(9) 0.80919(7) 0.0344(5) Uani 1 1 d . . . . .
C61 C 0.51531(15) 0.56102(9) 0.79793(7) 0.0363(5) Uani 1 1 d . . . . .
H61A H 0.467252 0.577839 0.779872 0.044 Uiso 1 1 calc R . . . .
H61B H 0.557417 0.532092 0.784417 0.044 Uiso 1 1 calc R . . . .
C62 C 0.37004(14) 0.53346(9) 0.83764(7) 0.0349(5) Uani 1 1 d . . . . .
H62 H 0.319708 0.547618 0.821588 0.042 Uiso 1 1 calc R . . . .
C63 C 0.36221(14) 0.50456(9) 0.87267(7) 0.0349(5) Uani 1 1 d . . . . .
C64 C 0.27551(16) 0.48824(10) 0.89561(7) 0.0402(5) Uani 1 1 d . . . . .
H64A H 0.296824 0.458778 0.914276 0.048 Uiso 1 1 calc R . . . .
H64B H 0.243358 0.519225 0.910206 0.048 Uiso 1 1 calc R . . . .
C65 C 0.21072(14) 0.41391(9) 0.86832(8) 0.0390(5) Uani 1 1 d . . . . .
C66 C 0.22197(15) 0.39091(10) 0.83213(8) 0.0428(6) Uani 1 1 d . . . . .
H66 H 0.232905 0.413209 0.810128 0.051 Uiso 1 1 calc R . . . .
C67 C 0.21756(16) 0.33509(11) 0.82719(9) 0.0483(6) Uani 1 1 d . . . . .
C68 C 0.20478(17) 0.30196(11) 0.86078(9) 0.0521(7) Uani 1 1 d . . . . .
C69 C 0.19145(19) 0.32558(11) 0.89713(9) 0.0545(7) Uani 1 1 d . . . . .
H69 H 0.182252 0.303246 0.919279 0.065 Uiso 1 1 calc R . . . .
C70 C 0.19136(17) 0.38134(11) 0.90159(8) 0.0477(6) Uani 1 1 d . . . . .
C71 C 0.1510(2) 0.37630(14) 0.97060(9) 0.0684(8) Uani 1 1 d . . . . .
H71A H 0.094723 0.358449 0.967171 0.103 Uiso 1 1 calc R . . . .
H71B H 0.138242 0.399881 0.992474 0.103 Uiso 1 1 calc R . . . .
H71C H 0.206384 0.349123 0.975439 0.103 Uiso 1 1 calc R . . . .
C72 C 0.84366(16) 0.51564(10) 0.90262(8) 0.0453(6) Uani 1 1 d . . . . .
H72A H 0.900163 0.534075 0.905849 0.054 Uiso 1 1 calc R . . . .
H72B H 0.834002 0.492977 0.926041 0.054 Uiso 1 1 calc R . . . .
C73 C 0.86260(15) 0.48024(9) 0.86820(8) 0.0450(6) Uani 1 1 d . . . . .
C74 C 0.95567(18) 0.45532(12) 0.85790(11) 0.0661(9) Uani 1 1 d . . . . .
H74 H 1.008551 0.461325 0.872003 0.079 Uiso 1 1 calc R . . . .
C75 C 0.9694(2) 0.42155(15) 0.82658(15) 0.0928(14) Uani 1 1 d . . . . .
H75 H 1.031633 0.404324 0.819233 0.111 Uiso 1 1 calc R . . . .
C76 C 0.8897(2) 0.41354(14) 0.80617(13) 0.0809(11) Uani 1 1 d . . . . .
H76 H 0.897552 0.391219 0.784648 0.097 Uiso 1 1 calc R . . . .
C77 C 0.79789(16) 0.43910(11) 0.81811(9) 0.0513(6) Uani 1 1 d . . . . .
C78 C 0.70850(17) 0.43319(11) 0.79620(9) 0.0506(6) Uani 1 1 d . . . . .
H78A H 0.650348 0.444118 0.812785 0.061 Uiso 1 1 calc R . . . .
H78B H 0.706232 0.457617 0.773144 0.061 Uiso 1 1 calc R . . . .
C79 C 0.69757(17) 0.35876(10) 0.74877(8) 0.0453(6) Uani 1 1 d . . . . .
H79 H 0.694191 0.378954 0.725147 0.054 Uiso 1 1 calc R . . . .
C80 C 0.69275(17) 0.30374(10) 0.75466(8) 0.0462(6) Uani 1 1 d . . . . .
C81 C 0.67847(19) 0.26183(11) 0.72626(9) 0.0534(6) Uani 1 1 d . . . . .
H81A H 0.735884 0.255859 0.708496 0.064 Uiso 1 1 calc R . . . .
H81B H 0.672117 0.227382 0.740415 0.064 Uiso 1 1 calc R . . . .
C82 C 0.50576(18) 0.28527(11) 0.72575(8) 0.0488(6) Uani 1 1 d . . . . .
C83 C 0.46744(18) 0.24284(10) 0.74510(9) 0.0506(6) Uani 1 1 d . . . . .
H83 H 0.503513 0.207981 0.744663 0.061 Uiso 1 1 calc R . . . .
C84 C 0.37611(19) 0.24958(11) 0.76556(9) 0.0516(6) Uani 1 1 d . . . . .
C85 C 0.32139(18) 0.30216(11) 0.76535(8) 0.0488(6) Uani 1 1 d . . . . .
C86 C 0.36032(19) 0.34497(11) 0.74519(8) 0.0504(6) Uani 1 1 d . . . . .
H86 H 0.323537 0.379651 0.744718 0.060 Uiso 1 1 calc R . . . .
C87 C 0.45150(19) 0.33817(11) 0.72581(8) 0.0494(6) Uani 1 1 d . . . . .
C88 C 0.4442(3) 0.43321(12) 0.70798(12) 0.0787(10) Uani 1 1 d . . . . .
H88A H 0.482031 0.457912 0.693499 0.118 Uiso 1 1 calc R . . . .
H88B H 0.435996 0.443259 0.734892 0.118 Uiso 1 1 calc R . . . .
H88C H 0.381215 0.435301 0.697087 0.118 Uiso 1 1 calc R . . . .
C89 C 0.70824(18) 0.57427(10) 0.93599(8) 0.0443(5) Uani 1 1 d . . . . .
H89A H 0.656887 0.604912 0.932193 0.053 Uiso 1 1 calc R . . . .
H89B H 0.755838 0.585709 0.952562 0.053 Uiso 1 1 calc R . . . .
C90 C 0.66586(16) 0.52620(9) 0.95496(7) 0.0391(5) Uani 1 1 d . . . . .
C91 C 0.65291(19) 0.51976(11) 0.99493(8) 0.0501(6) Uani 1 1 d . . . . .
H91 H 0.668023 0.546250 1.011291 0.060 Uiso 1 1 calc R . . . .
C92 C 0.6172(2) 0.47343(12) 1.01038(8) 0.0530(6) Uani 1 1 d . . . . .
H92 H 0.604943 0.469085 1.037272 0.064 Uiso 1 1 calc R . . . .
C93 C 0.59958(18) 0.43335(11) 0.98545(8) 0.0474(6) Uani 1 1 d . . . . .
H93 H 0.578682 0.400990 0.995488 0.057 Uiso 1 1 calc R . . . .
C94 C 0.61358(15) 0.44220(9) 0.94536(7) 0.0380(5) Uani 1 1 d . . . . .
C95 C 0.60391(17) 0.39858(9) 0.91676(8) 0.0414(5) Uani 1 1 d . . . . .
H95A H 0.575305 0.416060 0.893341 0.050 Uiso 1 1 calc R . . . .
H95B H 0.668681 0.380282 0.909231 0.050 Uiso 1 1 calc R . . . .
C96 C 0.57059(19) 0.30431(10) 0.94073(8) 0.0487(6) Uani 1 1 d . . . . .
H96 H 0.633158 0.284679 0.938616 0.058 Uiso 1 1 calc R . . . .
C97 C 0.4862(2) 0.28470(11) 0.95315(9) 0.0540(6) Uani 1 1 d . . . . .
C98 C 0.4682(3) 0.22810(13) 0.96670(10) 0.0718(9) Uani 1 1 d . . . . .
H98A H 0.500753 0.218274 0.990905 0.086 Uiso 1 1 calc R . . . .
H98B H 0.398530 0.228136 0.972168 0.086 Uiso 1 1 calc R . . . .
C99 C 0.4571(2) 0.19175(11) 0.90292(10) 0.0622(8) Uani 1 1 d . . . . .
C100 C 0.3603(2) 0.21116(11) 0.89857(10) 0.0624(8) Uani 1 1 d . . . . .
H100 H 0.321111 0.222840 0.920452 0.075 Uiso 1 1 calc R . . . .
C101 C 0.3187(2) 0.21386(10) 0.86190(10) 0.0583(7) Uani 1 1 d . . . . .
C102 C 0.3775(2) 0.19620(10) 0.82942(10) 0.0572(7) Uani 1 1 d . . . . .
C103 C 0.4751(2) 0.17503(11) 0.83441(10) 0.0593(7) Uani 1 1 d . . . . .
H103 H 0.513687 0.161569 0.812870 0.071 Uiso 1 1 calc R . . . .
C104 C 0.5161(2) 0.17344(11) 0.87029(10) 0.0613(8) Uani 1 1 d . . . . .
C105 C 0.6772(3) 0.1483(2) 0.84398(15) 0.1077(15) Uani 1 1 d . . . . .
H10C H 0.666160 0.117054 0.829885 0.162 Uiso 1 1 calc R . . . .
H10D H 0.743143 0.143034 0.852368 0.162 Uiso 1 1 calc R . . . .
H10E H 0.667334 0.180720 0.827212 0.162 Uiso 1 1 calc R . . . .
C106 C 0.2133(2) 0.23966(11) 0.86015(11) 0.0630(8) Uani 1 1 d . . . . .
H10F H 0.175425 0.226194 0.882335 0.076 Uiso 1 1 calc R . . . .
H10G H 0.186596 0.229219 0.836385 0.076 Uiso 1 1 calc R . . . .
C107 C 0.22082(18) 0.31450(12) 0.78579(9) 0.0558(7) Uani 1 1 d . . . . .
H10H H 0.190163 0.281313 0.786674 0.067 Uiso 1 1 calc R . . . .
H10I H 0.181501 0.341805 0.769906 0.067 Uiso 1 1 calc R . . . .
C108 C 0.3436(2) 0.20047(11) 0.78786(10) 0.0602(7) Uani 1 1 d . . . . .
H10J H 0.369965 0.167306 0.774402 0.072 Uiso 1 1 calc R . . . .
H10K H 0.272734 0.203570 0.788536 0.072 Uiso 1 1 calc R . . . .
Cu3 Cu 0.69426(2) 0.12670(2) 0.46120(2) 0.03298(8) Uani 1 1 d . . . . .
O13 O 1.13397(10) 0.17839(6) 0.47429(5) 0.0389(4) Uani 1 1 d . . . . .
O14 O 1.16967(13) 0.25180(7) 0.41528(6) 0.0512(4) Uani 1 1 d . . . . .
O15 O 0.74303(13) 0.33879(9) 0.65403(6) 0.0578(5) Uani 1 1 d . . . . .
O16 O 0.84853(16) 0.23958(9) 0.64631(7) 0.0667(5) Uani 1 1 d . . . . .
O17 O 0.83946(17) 0.46956(8) 0.42787(8) 0.0738(7) Uani 1 1 d . . . . .
O18 O 0.72434(15) 0.48674(10) 0.49033(9) 0.0866(8) Uani 1 1 d . . . . .
N29 N 0.58983(13) 0.09654(7) 0.43266(6) 0.0405(4) Uani 1 1 d . . . . .
N30 N 0.70710(12) 0.05287(7) 0.49044(6) 0.0367(4) Uani 1 1 d . . . . .
N31 N 0.87803(12) 0.10565(7) 0.50348(5) 0.0330(4) Uani 1 1 d . . . . .
N32 N 0.82737(12) 0.13640(7) 0.47609(6) 0.0347(4) Uani 1 1 d . . . . .
N33 N 0.88946(12) 0.16096(7) 0.45335(5) 0.0337(4) Uani 1 1 d . . . . .
N34 N 0.55831(12) 0.17011(8) 0.49164(6) 0.0397(4) Uani 1 1 d . . . . .
N35 N 0.63232(14) 0.25316(8) 0.56424(7) 0.0452(5) Uani 1 1 d . . . . .
N36 N 0.62629(17) 0.29819(10) 0.54032(7) 0.0568(6) Uani 1 1 d . . . . .
N37 N 0.63447(18) 0.33982(10) 0.56215(8) 0.0577(6) Uani 1 1 d . . . . .
N38 N 0.69513(12) 0.17448(7) 0.40973(5) 0.0314(4) Uani 1 1 d . . . . .
N39 N 0.79338(13) 0.30235(7) 0.42382(6) 0.0376(4) Uani 1 1 d . . . . .
N40 N 0.89007(14) 0.28784(9) 0.41546(7) 0.0505(5) Uani 1 1 d . . . . .
N41 N 0.92607(16) 0.33335(10) 0.40512(8) 0.0566(6) Uani 1 1 d . . . . .
C109 C 0.57101(18) 0.04326(10) 0.45106(9) 0.0535(7) Uani 1 1 d . . . . .
H10L H 0.563233 0.018156 0.430734 0.064 Uiso 1 1 calc R . . . .
H10M H 0.510341 0.048637 0.466996 0.064 Uiso 1 1 calc R . . . .
C110 C 0.65235(16) 0.01817(9) 0.47617(8) 0.0434(6) Uani 1 1 d . . . . .
C111 C 0.66574(18) -0.03716(10) 0.48647(9) 0.0533(7) Uani 1 1 d . . . . .
H111 H 0.628759 -0.060871 0.475559 0.064 Uiso 1 1 calc R . . . .
C112 C 0.7343(2) -0.05672(10) 0.51298(10) 0.0609(8) Uani 1 1 d . . . . .
H112 H 0.744607 -0.093913 0.520069 0.073 Uiso 1 1 calc R . . . .
C113 C 0.78740(17) -0.02088(10) 0.52895(9) 0.0513(7) Uani 1 1 d . . . . .
H113 H 0.832253 -0.033185 0.547757 0.062 Uiso 1 1 calc R . . . .
C114 C 0.77322(15) 0.03382(9) 0.51665(7) 0.0380(5) Uani 1 1 d . . . . .
C115 C 0.82885(15) 0.07436(9) 0.53377(7) 0.0384(5) Uani 1 1 d . . . . .
H11A H 0.784058 0.099455 0.549577 0.046 Uiso 1 1 calc R . . . .
H11B H 0.877110 0.054960 0.550767 0.046 Uiso 1 1 calc R . . . .
C116 C 0.97300(14) 0.11055(9) 0.49854(7) 0.0343(5) Uani 1 1 d . . . . .
H116 H 1.023723 0.093519 0.513409 0.041 Uiso 1 1 calc R . . . .
C117 C 0.97963(14) 0.14620(8) 0.46674(7) 0.0319(4) Uani 1 1 d . . . . .
C118 C 1.06636(15) 0.16647(9) 0.44656(7) 0.0376(5) Uani 1 1 d . . . . .
H11C H 1.098790 0.138892 0.429026 0.045 Uiso 1 1 calc R . . . .
H11D H 1.045286 0.199430 0.430964 0.045 Uiso 1 1 calc R . . . .
C119 C 1.13068(14) 0.23343(8) 0.48209(7) 0.0359(5) Uani 1 1 d . . . . .
C120 C 1.11909(14) 0.24929(9) 0.52042(8) 0.0388(5) Uani 1 1 d . . . . .
H120 H 1.108567 0.223287 0.540184 0.047 Uiso 1 1 calc R . . . .
C121 C 1.12278(15) 0.30380(10) 0.53043(8) 0.0421(5) Uani 1 1 d . . . . .
C122 C 1.13516(15) 0.34239(10) 0.50013(8) 0.0450(6) Uani 1 1 d . . . . .
C123 C 1.14993(17) 0.32555(10) 0.46175(9) 0.0470(6) Uani 1 1 d . . . . .
H123 H 1.160259 0.351389 0.441855 0.056 Uiso 1 1 calc R . . . .
C124 C 1.14975(15) 0.27157(9) 0.45226(8) 0.0409(5) Uani 1 1 d . . . . .
C125 C 1.1868(2) 0.29074(12) 0.38449(9) 0.0608(7) Uani 1 1 d . . . . .
H12A H 1.201418 0.272161 0.360315 0.091 Uiso 1 1 calc R . . . .
H12B H 1.241129 0.308887 0.390362 0.091 Uiso 1 1 calc R . . . .
H12C H 1.129499 0.317389 0.382058 0.091 Uiso 1 1 calc R . . . .
C126 C 0.63584(17) 0.09127(9) 0.39303(8) 0.0436(6) Uani 1 1 d . . . . .
H12D H 0.588873 0.082595 0.375039 0.052 Uiso 1 1 calc R . . . .
H12E H 0.690457 0.061831 0.392914 0.052 Uiso 1 1 calc R . . . .
C127 C 0.67139(15) 0.14498(9) 0.38029(7) 0.0386(5) Uani 1 1 d . . . . .
C128 C 0.67755(17) 0.16264(11) 0.34190(8) 0.0454(6) Uani 1 1 d . . . . .
H128 H 0.662723 0.140712 0.322213 0.054 Uiso 1 1 calc R . . . .
C129 C 0.70608(18) 0.21344(11) 0.33272(8) 0.0482(6) Uani 1 1 d . . . . .
H129 H 0.712001 0.225977 0.306770 0.058 Uiso 1 1 calc R . . . .
C130 C 0.72554(16) 0.24512(10) 0.36266(7) 0.0423(5) Uani 1 1 d . . . . .
H130 H 0.743073 0.279876 0.357128 0.051 Uiso 1 1 calc R . . . .
C131 C 0.71904(14) 0.22526(8) 0.40107(7) 0.0322(4) Uani 1 1 d . . . . .
C132 C 0.73242(15) 0.26003(8) 0.43504(7) 0.0356(5) Uani 1 1 d . . . . .
H13A H 0.668874 0.277213 0.445018 0.043 Uiso 1 1 calc R . . . .
H13B H 0.762308 0.236698 0.455917 0.043 Uiso 1 1 calc R . . . .
C133 C 0.76844(18) 0.35691(9) 0.41838(8) 0.0461(6) Uani 1 1 d . . . . .
H133 H 0.706667 0.377083 0.422011 0.055 Uiso 1 1 calc R . . . .
C134 C 0.8539(2) 0.37623(11) 0.40634(9) 0.0529(6) Uani 1 1 d . . . . .
C135 C 0.8734(3) 0.43319(13) 0.39682(11) 0.0742(10) Uani 1 1 d . . . . .
H13C H 0.943210 0.433133 0.391850 0.089 Uiso 1 1 calc R . . . .
H13D H 0.841209 0.446578 0.373104 0.089 Uiso 1 1 calc R . . . .
C136 C 0.8816(2) 0.45687(10) 0.46351(10) 0.0589(8) Uani 1 1 d . . . . .
C137 C 0.9790(2) 0.43732(10) 0.46795(10) 0.0564(7) Uani 1 1 d . . . . .
H137 H 1.019833 0.429938 0.445715 0.068 Uiso 1 1 calc R . . . .
C138 C 1.01808(18) 0.42830(9) 0.50471(9) 0.0499(6) Uani 1 1 d . . . . .
C139 C 0.95754(18) 0.43993(9) 0.53789(9) 0.0507(7) Uani 1 1 d . . . . .
C140 C 0.85808(19) 0.45990(10) 0.53322(10) 0.0574(7) Uani 1 1 d . . . . .
H140 H 0.817226 0.468105 0.555333 0.069 Uiso 1 1 calc R . . . .
C141 C 0.81983(19) 0.46757(11) 0.49684(11) 0.0618(8) Uani 1 1 d . . . . .
C142 C 0.6550(3) 0.48159(19) 0.52097(15) 0.1027(15) Uani 1 1 d . . . . .
H14A H 0.590531 0.492358 0.511699 0.154 Uiso 1 1 calc R . . . .
H14B H 0.665455 0.504780 0.541743 0.154 Uiso 1 1 calc R . . . .
H14C H 0.661082 0.444089 0.530573 0.154 Uiso 1 1 calc R . . . .
C143 C 0.49836(15) 0.13675(10) 0.43319(8) 0.0452(6) Uani 1 1 d . . . . .
H14D H 0.443469 0.117832 0.428250 0.054 Uiso 1 1 calc R . . . .
H14E H 0.503707 0.164331 0.412337 0.054 Uiso 1 1 calc R . . . .
C144 C 0.47923(15) 0.16436(9) 0.47150(8) 0.0442(6) Uani 1 1 d . . . . .
C145 C 0.38551(17) 0.18468(12) 0.48465(11) 0.0647(9) Uani 1 1 d . . . . .
H145 H 0.332147 0.180121 0.470337 0.078 Uiso 1 1 calc R . . . .
C146 C 0.3722(2) 0.21181(17) 0.51930(14) 0.0915(13) Uani 1 1 d . . . . .
H146 H 0.309703 0.226016 0.528700 0.110 Uiso 1 1 calc R . . . .
C147 C 0.45235(19) 0.21755(16) 0.53970(12) 0.0790(11) Uani 1 1 d . . . . .
H147 H 0.444965 0.236006 0.563072 0.095 Uiso 1 1 calc R . . . .
C148 C 0.54417(16) 0.19572(11) 0.52530(9) 0.0493(6) Uani 1 1 d . . . . .
C149 C 0.63412(17) 0.19982(11) 0.54768(9) 0.0493(6) Uani 1 1 d . . . . .
H14F H 0.639059 0.171870 0.568636 0.059 Uiso 1 1 calc R . . . .
H14G H 0.691807 0.192548 0.530190 0.059 Uiso 1 1 calc R . . . .
C150 C 0.64575(17) 0.26587(11) 0.60106(8) 0.0476(6) Uani 1 1 d . . . . .
H150 H 0.652713 0.242035 0.622894 0.057 Uiso 1 1 calc R . . . .
C151 C 0.64704(16) 0.32120(11) 0.59968(8) 0.0463(6) Uani 1 1 d . . . . .
C152 C 0.65980(19) 0.35899(12) 0.63152(9) 0.0549(7) Uani 1 1 d . . . . .
H15A H 0.668022 0.394879 0.620004 0.066 Uiso 1 1 calc R . . . .
H15B H 0.601287 0.363167 0.648778 0.066 Uiso 1 1 calc R . . . .
C153 C 0.83240(18) 0.33532(12) 0.63338(8) 0.0491(6) Uani 1 1 d . . . . .
C154 C 0.86958(18) 0.38097(11) 0.61816(8) 0.0511(6) Uani 1 1 d . . . . .
H154 H 0.832627 0.415219 0.621477 0.061 Uiso 1 1 calc R . . . .
C155 C 0.96080(18) 0.37823(11) 0.59783(8) 0.0494(6) Uani 1 1 d . . . . .
C156 C 1.01675(17) 0.32632(11) 0.59412(8) 0.0463(6) Uani 1 1 d . . . . .
C157 C 0.97995(18) 0.27997(11) 0.61051(8) 0.0500(6) Uani 1 1 d . . . . .
H157 H 1.018034 0.245820 0.608441 0.060 Uiso 1 1 calc R . . . .
C158 C 0.88855(19) 0.28322(11) 0.62973(8) 0.0505(6) Uani 1 1 d . . . . .
C159 C 0.8989(3) 0.18644(14) 0.63905(13) 0.0869(11) Uani 1 1 d . . . . .
H15C H 0.900006 0.179922 0.611548 0.130 Uiso 1 1 calc R . . . .
H15D H 0.866022 0.159438 0.653461 0.130 Uiso 1 1 calc R . . . .
H15E H 0.964746 0.183959 0.647219 0.130 Uiso 1 1 calc R . . . .
C160 C 1.11809(17) 0.31743(11) 0.57356(8) 0.0499(6) Uani 1 1 d . . . . .
H16A H 1.148138 0.350409 0.575842 0.060 Uiso 1 1 calc R . . . .
H16B H 1.157462 0.287853 0.587497 0.060 Uiso 1 1 calc R . . . .
C161 C 0.99033(19) 0.43070(11) 0.57950(10) 0.0568(7) Uani 1 1 d . . . . .
H16C H 1.060908 0.428955 0.579392 0.068 Uiso 1 1 calc R . . . .
H16D H 0.961356 0.461418 0.595059 0.068 Uiso 1 1 calc R . . . .
C162 C 1.12496(18) 0.40391(10) 0.50610(9) 0.0511(6) Uani 1 1 d . . . . .
H16E H 1.149454 0.410588 0.531227 0.061 Uiso 1 1 calc R . . . .
H16F H 1.163203 0.421182 0.485733 0.061 Uiso 1 1 calc R . . . .
S1 S 0.91521(5) 0.70985(3) 0.91981(2) 0.06001(18) Uani 1 1 d . . . . .
F1 F 0.72979(18) 0.72939(16) 0.93825(11) 0.1501(13) Uani 1 1 d . . . . .
F2 F 0.8027(2) 0.80123(12) 0.93202(9) 0.1297(10) Uani 1 1 d . . . . .
F3 F 0.8171(2) 0.74890(13) 0.98253(8) 0.1252(10) Uani 1 1 d . . . . .
O19 O 0.91338(19) 0.65627(10) 0.93735(7) 0.0820(7) Uani 1 1 d . . . . .
O20 O 0.89174(18) 0.71510(9) 0.87954(6) 0.0712(6) Uani 1 1 d . . . . .
O21 O 0.99492(17) 0.73785(12) 0.92893(8) 0.0854(7) Uani 1 1 d . . . . .
C163 C 0.8115(3) 0.74887(18) 0.94409(13) 0.0846(10) Uani 1 1 d . . . . .
S2 S 0.41602(5) 0.64844(3) 0.90970(2) 0.05516(17) Uani 1 1 d . . . . .
F4 F 0.56215(18) 0.70497(10) 0.90433(11) 0.1247(10) Uani 1 1 d . . . . .
F5 F 0.4694(4) 0.71700(15) 0.95651(9) 0.1786(18) Uani 1 1 d . . . . .
F6 F 0.4216(2) 0.75444(9) 0.90308(9) 0.1150(9) Uani 1 1 d . . . . .
O22 O 0.32267(19) 0.65635(17) 0.92842(11) 0.1315(14) Uani 1 1 d . . . . .
O23 O 0.41523(19) 0.65080(9) 0.86781(6) 0.0746(6) Uani 1 1 d . . . . .
O24 O 0.48355(15) 0.60489(9) 0.92502(7) 0.0686(6) Uani 1 1 d . . . . .
C164 C 0.4711(3) 0.70900(15) 0.91925(11) 0.0821(11) Uani 1 1 d . . . . .
S3 S 0.29333(4) 0.64490(3) 0.73370(2) 0.04906(15) Uani 1 1 d . U . . .
F7 F 0.1901(6) 0.5739(2) 0.7130(3) 0.155(2) Uani 0.5 1 d . U P A 1
F8 F 0.2832(7) 0.5990(4) 0.6687(3) 0.153(2) Uani 0.5 1 d . U P A 1
F9 F 0.3369(7) 0.5446(2) 0.7169(3) 0.155(2) Uani 0.5 1 d . U P A 1
F22 F 0.2743(9) 0.5597(4) 0.6889(3) 0.182(3) Uani 0.5 1 d . U P B 2
F23 F 0.3501(7) 0.6175(3) 0.66196(16) 0.142(2) Uani 0.5 1 d . U P B 2
F24 F 0.4108(6) 0.5608(2) 0.70520(18) 0.1290(18) Uani 0.5 1 d . U P B 2
O25 O 0.21124(15) 0.68168(10) 0.72183(8) 0.0768(6) Uani 1 1 d . U . . .
O26 O 0.2854(2) 0.62051(13) 0.77163(8) 0.0988(8) Uani 1 1 d . U . . .
O27 O 0.38223(17) 0.66626(13) 0.72573(9) 0.0937(7) Uani 1 1 d . U . . .
C165 C 0.2749(9) 0.5885(4) 0.7085(4) 0.1161(17) Uani 0.5 1 d . U P A 1
C170 C 0.3307(9) 0.5942(4) 0.6964(3) 0.1082(15) Uani 0.5 1 d . U P B 2
S4 S 0.23058(6) 0.43192(4) 0.27079(3) 0.0698(2) Uani 1 1 d . . . . .
F10 F 0.0545(2) 0.4497(2) 0.30171(15) 0.204(2) Uani 1 1 d . . . . .
F11 F 0.1228(4) 0.5236(2) 0.2870(2) 0.234(3) Uani 1 1 d . . . . .
F12 F 0.1590(4) 0.4753(3) 0.33593(14) 0.240(3) Uani 1 1 d . . . . .
O28 O 0.1883(2) 0.43565(12) 0.23352(9) 0.0898(8) Uani 1 1 d . . . . .
O29 O 0.2384(2) 0.37874(13) 0.28895(9) 0.0995(9) Uani 1 1 d . . . . .
O30 O 0.31380(18) 0.45969(14) 0.27210(8) 0.0967(9) Uani 1 1 d . . . . .
C166 C 0.1386(5) 0.4716(4) 0.3023(3) 0.155(3) Uani 1 1 d . . . . .
S5 S 0.57250(5) 0.05357(4) 0.59675(3) 0.0656(2) Uani 1 1 d . . . . .
F13 F 0.3919(2) 0.06359(19) 0.62294(12) 0.1674(16) Uani 1 1 d . . . . .
F14 F 0.4602(4) 0.13728(18) 0.62326(16) 0.214(2) Uani 1 1 d . . . . .
F15 F 0.4907(3) 0.0746(2) 0.66590(10) 0.1842(19) Uani 1 1 d . . . . .
O31 O 0.53633(18) 0.06495(10) 0.55850(7) 0.0776(6) Uani 1 1 d . . . . .
O32 O 0.5808(2) -0.00310(12) 0.60900(9) 0.0955(8) Uani 1 1 d . . . . .
O33 O 0.65283(19) 0.08123(14) 0.60445(8) 0.0950(9) Uani 1 1 d . . . . .
C167 C 0.4746(4) 0.0833(3) 0.62862(18) 0.1131(16) Uani 1 1 d . . . . .
S6 S 0.06317(5) -0.01342(3) 0.58585(2) 0.05572(17) Uani 1 1 d . U . . .
F16 F 0.0293(5) 0.0878(2) 0.60161(19) 0.1190(16) Uani 0.5 1 d . U P C 1
F17 F 0.0900(7) 0.0320(4) 0.6481(2) 0.139(2) Uani 0.5 1 d . U P C 1
F18 F 0.1767(4) 0.0574(2) 0.6004(2) 0.1197(14) Uani 0.5 1 d . U P C 1
F19 F 0.0837(13) 0.0628(5) 0.6362(4) 0.253(4) Uani 0.5 1 d . U P D 2
F20 F -0.0532(8) 0.0700(3) 0.6170(2) 0.179(3) Uani 0.5 1 d . U P D 2
F21 F -0.0046(9) 0.0099(3) 0.66008(18) 0.194(3) Uani 0.5 1 d . U P D 2
O34 O -0.0278(5) -0.0216(3) 0.5974(3) 0.0880(19) Uani 0.5 1 d . U P E 1
O35 O 0.0596(5) 0.0053(2) 0.54347(16) 0.0655(12) Uani 0.5 1 d . U P E 1
O36 O 0.1467(10) -0.0552(4) 0.5918(3) 0.0612(15) Uani 0.5 1 d . U P E 1
O37 O -0.0242(5) -0.0409(3) 0.5930(4) 0.0792(17) Uani 0.5 1 d . U P E 2
O38 O 0.1427(10) -0.0478(5) 0.6021(4) 0.089(3) Uani 0.5 1 d . U P E 2
O39 O 0.0792(7) 0.0178(4) 0.5536(2) 0.116(2) Uani 0.5 1 d . U P E 2
C2AA C 0.0280(12) 0.0361(4) 0.6243(4) 0.142(2) Uani 0.5 1 d . U P D 2
C169 C 0.0944(8) 0.0443(4) 0.6080(3) 0.0871(12) Uani 0.5 1 d . U P C 1
N14 N 0.19870(17) 0.84929(11) 0.85445(9) 0.0640(6) Uani 1 1 d . . . . .
C275 C 0.20476(18) 0.89361(12) 0.84510(8) 0.0498(6) Uani 1 1 d . . . . .
C276 C 0.2112(2) 0.95024(13) 0.83318(10) 0.0650(8) Uani 1 1 d . . . . .
H27C H 0.261176 0.951466 0.812605 0.098 Uiso 1 1 calc R . . . .
H27D H 0.227290 0.969634 0.855148 0.098 Uiso 1 1 calc R . . . .
H27E H 0.149499 0.967154 0.823871 0.098 Uiso 1 1 calc R . . . .
N28 N 0.48090(17) 0.41681(10) 0.80954(9) 0.0641(7) Uani 1 1 d . . . . .
C269 C 0.47727(18) 0.37507(11) 0.82452(9) 0.0504(6) Uani 1 1 d . . . . .
C270 C 0.4729(2) 0.32187(13) 0.84317(10) 0.0636(8) Uani 1 1 d . . . . .
H27F H 0.458273 0.296912 0.824248 0.095 Uiso 1 1 calc R . . . .
H27G H 0.422760 0.324784 0.863852 0.095 Uiso 1 1 calc R . . . .
H27H H 0.534909 0.308428 0.853857 0.095 Uiso 1 1 calc R . . . .
N42 N 0.85996(17) 0.21801(10) 0.53916(8) 0.0620(6) Uani 1 1 d . . . . .
C272 C 0.86320(17) 0.26203(11) 0.52829(8) 0.0473(6) Uani 1 1 d . . . . .
C273 C 0.8671(2) 0.31798(12) 0.51458(10) 0.0596(7) Uani 1 1 d . . . . .
H27I H 0.917467 0.318677 0.494107 0.089 Uiso 1 1 calc R . . . .
H27J H 0.881365 0.339254 0.535872 0.089 Uiso 1 1 calc R . . . .
H27K H 0.805175 0.333245 0.504617 0.089 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 N1 2.0423(19) . ?
Cu1 N2 2.2251(18) . ?
Cu1 N6 2.0545(18) . ?
Cu1 N10 2.0123(18) . ?
Cu1 N12 1.9783(17) . ?
O1 C10 1.437(4) . ?
O1 C11 1.402(4) . ?
O2 C16 1.359(5) . ?
O2 C17 1.442(5) . ?
O3 C44 1.435(3) . ?
O3 C45 1.391(3) . ?
O4 C50 1.361(3) . ?
O4 C51 1.423(3) . ?
O5 C27 1.437(5) . ?
O5 C28 1.381(4) . ?
O6 C0AA 1.374(4) . ?
O6 C34 1.398(7) . ?
N1 C1 1.491(3) . ?
N1 C18 1.476(3) . ?
N1 C35 1.479(3) . ?
N2 C2 1.341(3) . ?
N2 C6 1.327(3) . ?
N3 N4 1.344(3) . ?
N3 C7 1.446(3) . ?
N3 C8 1.331(4) . ?
N4 N5 1.314(4) . ?
N5 C9 1.350(5) . ?
N6 C19 1.356(3) . ?
N6 C23 1.344(3) . ?
N7 N8 1.347(3) . ?
N7 C24 1.449(3) . ?
N7 C25 1.346(3) . ?
N8 N9 1.312(3) . ?
N9 C26 1.353(4) . ?
N10 C36 1.340(3) . ?
N10 C40 1.343(3) . ?
N11 N12 1.344(2) . ?
N11 C41 1.459(3) . ?
N11 C43 1.333(3) . ?
N12 N13 1.317(2) . ?
N13 C42 1.345(3) . ?
C0AA C28 1.398(6) . ?
C0AA C32 1.385(6) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.502(4) . ?
C2 C3 1.387(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.367(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.387(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.381(3) . ?
C6 C7 1.504(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8 0.9300 . ?
C8 C9 1.366(5) . ?
C9 C10 1.496(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.364(6) . ?
C11 C16 1.397(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.398(5) . ?
C13 C14 1.403(4) . ?
C13 C53 1.495(6) . ?
C14 C15 1.387(5) . ?
C14 C52 1.522(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.404(5) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.502(3) . ?
C19 C20 1.376(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.386(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.377(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.388(3) . ?
C23 C24 1.508(3) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 H25 0.9300 . ?
C25 C26 1.372(4) . ?
C26 C27 1.489(4) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.376(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.417(5) . ?
C30 C31 1.368(5) . ?
C30 C54 1.523(4) . ?
C31 C32 1.403(5) . ?
C31 C53 1.529(6) . ?
C32 H32 0.9300 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.507(4) . ?
C36 C37 1.383(3) . ?
C37 H37 0.9300 . ?
C37 C38 1.376(4) . ?
C38 H38 0.9300 . ?
C38 C39 1.374(4) . ?
C39 H39 0.9300 . ?
C39 C40 1.380(3) . ?
C40 C41 1.495(4) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 C43 1.373(3) . ?
C42 C44 1.483(3) . ?
C43 H43 0.9300 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 C46 1.368(4) . ?
C45 C50 1.397(3) . ?
C46 H46 0.9300 . ?
C46 C47 1.401(4) . ?
C47 C48 1.390(4) . ?
C47 C52 1.539(4) . ?
C48 C49 1.394(5) . ?
C48 C54 1.512(4) . ?
C49 H49 0.9300 . ?
C49 C50 1.392(4) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
Cu2 N15 2.0241(18) . ?
Cu2 N16 2.0218(18) . ?
Cu2 N17 1.9849(17) . ?
Cu2 N20 2.2562(18) . ?
Cu2 N24 2.0699(18) . ?
O7 C64 1.441(3) . ?
O7 C65 1.385(3) . ?
O8 C70 1.366(3) . ?
O8 C71 1.437(3) . ?
O9 C81 1.433(3) . ?
O9 C82 1.384(3) . ?
O10 C87 1.366(3) . ?
O10 C88 1.420(3) . ?
O11 C98 1.433(4) . ?
O11 C99 1.391(4) . ?
O12 C104 1.362(4) . ?
O12 C105 1.408(5) . ?
N15 C55 1.485(3) . ?
N15 C72 1.489(3) . ?
N15 C89 1.475(3) . ?
N16 C56 1.345(3) . ?
N16 C60 1.343(3) . ?
N17 N18 1.347(2) . ?
N17 N19 1.313(3) . ?
N18 C61 1.459(3) . ?
N18 C62 1.329(3) . ?
N19 C63 1.347(3) . ?
N20 C73 1.346(3) . ?
N20 C77 1.338(4) . ?
N21 N22 1.345(3) . ?
N21 C78 1.454(3) . ?
N21 C79 1.338(3) . ?
N22 N23 1.319(3) . ?
N23 C80 1.356(4) . ?
N24 C90 1.351(3) . ?
N24 C94 1.345(3) . ?
N25 N26 1.354(3) . ?
N25 C95 1.450(3) . ?
N25 C96 1.338(3) . ?
N26 N27 1.310(3) . ?
N27 C97 1.358(4) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 C56 1.492(3) . ?
C56 C57 1.383(3) . ?
C57 H57 0.9300 . ?
C57 C58 1.379(4) . ?
C58 H58 0.9300 . ?
C58 C59 1.378(4) . ?
C59 H59 0.9300 . ?
C59 C60 1.378(3) . ?
C60 C61 1.503(3) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 H62 0.9300 . ?
C62 C63 1.373(3) . ?
C63 C64 1.488(3) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C65 C66 1.375(4) . ?
C65 C70 1.399(3) . ?
C66 H66 0.9300 . ?
C66 C67 1.401(4) . ?
C67 C68 1.397(4) . ?
C67 C107 1.521(4) . ?
C68 C69 1.387(4) . ?
C68 C106 1.522(4) . ?
C69 H69 0.9300 . ?
C69 C70 1.387(4) . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C72 C73 1.484(4) . ?
C73 C74 1.379(4) . ?
C74 H74 0.9300 . ?
C74 C75 1.373(5) . ?
C75 H75 0.9300 . ?
C75 C76 1.378(5) . ?
C76 H76 0.9300 . ?
C76 C77 1.383(4) . ?
C77 C78 1.507(4) . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C79 H79 0.9300 . ?
C79 C80 1.370(3) . ?
C80 C81 1.487(4) . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C82 C83 1.365(4) . ?
C82 C87 1.408(3) . ?
C83 H83 0.9300 . ?
C83 C84 1.401(4) . ?
C84 C85 1.404(4) . ?
C84 C108 1.509(4) . ?
C85 C86 1.389(4) . ?
C85 C107 1.518(4) . ?
C86 H86 0.9300 . ?
C86 C87 1.383(4) . ?
C88 H88A 0.9600 . ?
C88 H88B 0.9600 . ?
C88 H88C 0.9600 . ?
C89 H89A 0.9700 . ?
C89 H89B 0.9700 . ?
C89 C90 1.499(3) . ?
C90 C91 1.374(4) . ?
C91 H91 0.9300 . ?
C91 C92 1.378(4) . ?
C92 H92 0.9300 . ?
C92 C93 1.386(4) . ?
C93 H93 0.9300 . ?
C93 C94 1.386(4) . ?
C94 C95 1.508(3) . ?
C95 H95A 0.9700 . ?
C95 H95B 0.9700 . ?
C96 H96 0.9300 . ?
C96 C97 1.363(4) . ?
C97 C98 1.498(4) . ?
C98 H98A 0.9700 . ?
C98 H98B 0.9700 . ?
C99 C100 1.371(4) . ?
C99 C104 1.396(5) . ?
C100 H100 0.9300 . ?
C100 C101 1.404(5) . ?
C101 C102 1.387(4) . ?
C101 C106 1.508(4) . ?
C102 C103 1.392(4) . ?
C102 C108 1.517(5) . ?
C103 H103 0.9300 . ?
C103 C104 1.377(5) . ?
C105 H10C 0.9600 . ?
C105 H10D 0.9600 . ?
C105 H10E 0.9600 . ?
C106 H10F 0.9700 . ?
C106 H10G 0.9700 . ?
C107 H10H 0.9700 . ?
C107 H10I 0.9700 . ?
C108 H10J 0.9700 . ?
C108 H10K 0.9700 . ?
Cu3 N29 2.0270(18) . ?
Cu3 N30 2.0258(18) . ?
Cu3 N32 1.9846(16) . ?
Cu3 N34 2.2510(19) . ?
Cu3 N38 2.0746(18) . ?
O13 C118 1.435(3) . ?
O13 C119 1.386(2) . ?
O14 C124 1.374(3) . ?
O14 C125 1.425(3) . ?
O15 C152 1.438(3) . ?
O15 C153 1.382(3) . ?
O16 C158 1.363(3) . ?
O16 C159 1.418(4) . ?
O17 C135 1.434(5) . ?
O17 C136 1.385(4) . ?
O18 C141 1.365(3) . ?
O18 C142 1.394(5) . ?
N29 C109 1.479(3) . ?
N29 C126 1.468(3) . ?
N29 C143 1.492(3) . ?
N30 C110 1.341(3) . ?
N30 C114 1.339(3) . ?
N31 N32 1.343(2) . ?
N31 C115 1.458(3) . ?
N31 C116 1.335(3) . ?
N32 N33 1.317(2) . ?
N33 C117 1.348(3) . ?
N34 C144 1.351(3) . ?
N34 C148 1.328(4) . ?
N35 N36 1.344(3) . ?
N35 C149 1.448(3) . ?
N35 C150 1.340(3) . ?
N36 N37 1.315(3) . ?
N37 C151 1.356(4) . ?
N38 C127 1.348(3) . ?
N38 C131 1.353(3) . ?
N39 N40 1.351(3) . ?
N39 C132 1.455(3) . ?
N39 C133 1.346(3) . ?
N40 N41 1.315(3) . ?
N41 C134 1.347(4) . ?
C109 H10L 0.9700 . ?
C109 H10M 0.9700 . ?
C109 C110 1.500(3) . ?
C110 C111 1.381(3) . ?
C111 H111 0.9300 . ?
C111 C112 1.372(4) . ?
C112 H112 0.9300 . ?
C112 C113 1.373(4) . ?
C113 H113 0.9300 . ?
C113 C114 1.383(3) . ?
C114 C115 1.499(3) . ?
C115 H11A 0.9700 . ?
C115 H11B 0.9700 . ?
C116 H116 0.9300 . ?
C116 C117 1.375(3) . ?
C117 C118 1.485(3) . ?
C118 H11C 0.9700 . ?
C118 H11D 0.9700 . ?
C119 C120 1.379(4) . ?
C119 C124 1.395(3) . ?
C120 H120 0.9300 . ?
C120 C121 1.407(3) . ?
C121 C122 1.395(4) . ?
C121 C160 1.523(4) . ?
C122 C123 1.389(4) . ?
C122 C162 1.522(3) . ?
C123 H123 0.9300 . ?
C123 C124 1.381(3) . ?
C125 H12A 0.9600 . ?
C125 H12B 0.9600 . ?
C125 H12C 0.9600 . ?
C126 H12D 0.9700 . ?
C126 H12E 0.9700 . ?
C126 C127 1.512(3) . ?
C127 C128 1.367(4) . ?
C128 H128 0.9300 . ?
C128 C129 1.381(4) . ?
C129 H129 0.9300 . ?
C129 C130 1.374(4) . ?
C130 H130 0.9300 . ?
C130 C131 1.384(3) . ?
C131 C132 1.507(3) . ?
C132 H13A 0.9700 . ?
C132 H13B 0.9700 . ?
C133 H133 0.9300 . ?
C133 C134 1.369(4) . ?
C134 C135 1.483(4) . ?
C135 H13C 0.9700 . ?
C135 H13D 0.9700 . ?
C136 C137 1.379(4) . ?
C136 C141 1.397(5) . ?
C137 H137 0.9300 . ?
C137 C138 1.393(4) . ?
C138 C139 1.387(4) . ?
C138 C162 1.517(3) . ?
C139 C140 1.409(4) . ?
C139 C161 1.516(4) . ?
C140 H140 0.9300 . ?
C140 C141 1.374(5) . ?
C142 H14A 0.9600 . ?
C142 H14B 0.9600 . ?
C142 H14C 0.9600 . ?
C143 H14D 0.9700 . ?
C143 H14E 0.9700 . ?
C143 C144 1.495(4) . ?
C144 C145 1.379(4) . ?
C145 H145 0.9300 . ?
C145 C146 1.376(5) . ?
C146 H146 0.9300 . ?
C146 C147 1.369(5) . ?
C147 H147 0.9300 . ?
C147 C148 1.379(4) . ?
C148 C149 1.513(3) . ?
C149 H14F 0.9700 . ?
C149 H14G 0.9700 . ?
C150 H150 0.9300 . ?
C150 C151 1.363(4) . ?
C151 C152 1.496(4) . ?
C152 H15A 0.9700 . ?
C152 H15B 0.9700 . ?
C153 C154 1.370(4) . ?
C153 C158 1.409(4) . ?
C154 H154 0.9300 . ?
C154 C155 1.399(4) . ?
C155 C156 1.404(4) . ?
C155 C161 1.508(4) . ?
C156 C157 1.396(4) . ?
C156 C160 1.523(3) . ?
C157 H157 0.9300 . ?
C157 C158 1.384(4) . ?
C159 H15C 0.9600 . ?
C159 H15D 0.9600 . ?
C159 H15E 0.9600 . ?
C160 H16A 0.9700 . ?
C160 H16B 0.9700 . ?
C161 H16C 0.9700 . ?
C161 H16D 0.9700 . ?
C162 H16E 0.9700 . ?
C162 H16F 0.9700 . ?
S1 O19 1.428(2) . ?
S1 O20 1.429(2) . ?
S1 O21 1.434(2) . ?
S1 C163 1.793(4) . ?
F1 C163 1.316(5) . ?
F2 C163 1.327(5) . ?
F3 C163 1.321(5) . ?
S2 O22 1.400(3) . ?
S2 O23 1.432(2) . ?
S2 O24 1.4211(19) . ?
S2 C164 1.815(4) . ?
F4 C164 1.323(5) . ?
F5 C164 1.297(5) . ?
F6 C164 1.341(4) . ?
S3 O25 1.4152(19) . ?
S3 O26 1.411(2) . ?
S3 O27 1.411(2) . ?
S3 C165 1.720(10) . ?
S3 C170 1.827(9) . ?
F7 C165 1.272(14) . ?
F8 C165 1.375(16) . ?
F9 C165 1.313(12) . ?
F22 C170 1.274(15) . ?
F23 C170 1.316(13) . ?
F24 C170 1.324(11) . ?
S4 O28 1.426(3) . ?
S4 O29 1.417(3) . ?
S4 O30 1.421(3) . ?
S4 C166 1.822(6) . ?
F10 C166 1.350(7) . ?
F11 C166 1.354(10) . ?
F12 C166 1.209(10) . ?
S5 O31 1.429(2) . ?
S5 O32 1.429(3) . ?
S5 O33 1.423(2) . ?
S5 C167 1.783(5) . ?
F13 C167 1.328(6) . ?
F14 C167 1.322(7) . ?
F15 C167 1.310(7) . ?
S6 O34 1.336(7) . ?
S6 O35 1.503(6) . ?
S6 O36 1.451(8) . ?
S6 O37 1.468(6) . ?
S6 O38 1.414(9) . ?
S6 O39 1.342(7) . ?
S6 C2AA 1.832(11) . ?
S6 C169 1.756(9) . ?
F16 C169 1.316(9) . ?
F17 C169 1.391(12) . ?
F18 C169 1.235(11) . ?
F19 C2AA 1.177(17) . ?
F20 C2AA 1.331(13) . ?
F21 C2AA 1.438(18) . ?
N14 C275 1.136(4) . ?
C275 C276 1.448(4) . ?
C276 H27C 0.9600 . ?
C276 H27D 0.9600 . ?
C276 H27E 0.9600 . ?
N28 C269 1.134(4) . ?
C269 C270 1.438(4) . ?
C270 H27F 0.9600 . ?
C270 H27G 0.9600 . ?
C270 H27H 0.9600 . ?
N42 C272 1.136(4) . ?
C272 C273 1.442(4) . ?
C273 H27I 0.9600 . ?
C273 H27J 0.9600 . ?
C273 H27K 0.9600 . ?

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 79.99(8) . . ?
N1 Cu1 N6 80.61(7) . . ?
N6 Cu1 N2 95.82(7) . . ?
N10 Cu1 N1 84.52(8) . . ?
N10 Cu1 N2 101.79(7) . . ?
N10 Cu1 N6 154.57(8) . . ?
N12 Cu1 N1 156.51(8) . . ?
N12 Cu1 N2 123.50(7) . . ?
N12 Cu1 N6 95.55(7) . . ?
N12 Cu1 N10 89.91(7) . . ?
C11 O1 C10 114.4(3) . . ?
C16 O2 C17 118.2(3) . . ?
C45 O3 C44 115.45(17) . . ?
C50 O4 C51 117.7(2) . . ?
C28 O5 C27 118.0(3) . . ?
C0AA O6 C34 117.0(4) . . ?
C1 N1 Cu1 110.62(15) . . ?
C18 N1 Cu1 100.50(13) . . ?
C18 N1 C1 110.70(18) . . ?
C18 N1 C35 113.1(2) . . ?
C35 N1 Cu1 109.99(15) . . ?
C35 N1 C1 111.44(19) . . ?
C2 N2 Cu1 110.69(16) . . ?
C6 N2 Cu1 130.10(14) . . ?
C6 N2 C2 119.20(19) . . ?
N4 N3 C7 120.1(2) . . ?
C8 N3 N4 111.3(2) . . ?
C8 N3 C7 128.1(2) . . ?
N5 N4 N3 106.7(3) . . ?
N4 N5 C9 108.8(3) . . ?
C19 N6 Cu1 108.64(14) . . ?
C23 N6 Cu1 132.17(15) . . ?
C23 N6 C19 119.12(19) . . ?
N8 N7 C24 120.06(18) . . ?
C25 N7 N8 110.7(2) . . ?
C25 N7 C24 129.2(2) . . ?
N9 N8 N7 107.0(2) . . ?
N8 N9 C26 109.3(2) . . ?
C36 N10 Cu1 113.41(15) . . ?
C36 N10 C40 119.48(19) . . ?
C40 N10 Cu1 126.64(15) . . ?
N12 N11 C41 120.55(16) . . ?
C43 N11 N12 110.22(17) . . ?
C43 N11 C41 129.08(18) . . ?
N11 N12 Cu1 124.52(13) . . ?
N13 N12 Cu1 124.33(14) . . ?
N13 N12 N11 107.92(15) . . ?
N12 N13 C42 108.08(17) . . ?
O6 C0AA C28 115.8(4) . . ?
O6 C0AA C32 124.7(4) . . ?
C32 C0AA C28 119.5(3) . . ?
N1 C1 H1A 109.1 . . ?
N1 C1 H1B 109.1 . . ?
N1 C1 C2 112.53(19) . . ?
H1A C1 H1B 107.8 . . ?
C2 C1 H1A 109.1 . . ?
C2 C1 H1B 109.1 . . ?
N2 C2 C1 117.60(19) . . ?
N2 C2 C3 121.6(2) . . ?
C3 C2 C1 120.7(2) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 C2 118.8(2) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.8(2) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 121.0 . . ?
C6 C5 C4 117.9(3) . . ?
C6 C5 H5 121.0 . . ?
N2 C6 C5 122.6(2) . . ?
N2 C6 C7 115.40(19) . . ?
C5 C6 C7 122.0(2) . . ?
N3 C7 C6 113.76(19) . . ?
N3 C7 H7A 108.8 . . ?
N3 C7 H7B 108.8 . . ?
C6 C7 H7A 108.8 . . ?
C6 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
N3 C8 H8 127.6 . . ?
N3 C8 C9 104.7(3) . . ?
C9 C8 H8 127.6 . . ?
N5 C9 C8 108.5(3) . . ?
N5 C9 C10 122.0(4) . . ?
C8 C9 C10 129.5(4) . . ?
O1 C10 C9 111.4(3) . . ?
O1 C10 H10A 109.3 . . ?
O1 C10 H10B 109.3 . . ?
C9 C10 H10A 109.3 . . ?
C9 C10 H10B 109.3 . . ?
H10A C10 H10B 108.0 . . ?
C12 C11 O1 121.6(3) . . ?
C12 C11 C16 121.1(3) . . ?
C16 C11 O1 117.2(4) . . ?
C11 C12 H12 118.7 . . ?
C11 C12 C13 122.6(3) . . ?
C13 C12 H12 118.7 . . ?
C12 C13 C14 117.4(4) . . ?
C12 C13 C53 118.0(3) . . ?
C14 C13 C53 124.5(3) . . ?
C13 C14 C52 123.1(3) . . ?
C15 C14 C13 119.7(3) . . ?
C15 C14 C52 117.2(3) . . ?
C14 C15 H15 118.7 . . ?
C14 C15 C16 122.5(3) . . ?
C16 C15 H15 118.7 . . ?
O2 C16 C11 117.7(3) . . ?
O2 C16 C15 125.6(3) . . ?
C11 C16 C15 116.7(4) . . ?
O2 C17 H17A 109.5 . . ?
O2 C17 H17B 109.5 . . ?
O2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N1 C18 H18A 110.0 . . ?
N1 C18 H18B 110.0 . . ?
N1 C18 C19 108.34(18) . . ?
H18A C18 H18B 108.4 . . ?
C19 C18 H18A 110.0 . . ?
C19 C18 H18B 110.0 . . ?
N6 C19 C18 115.5(2) . . ?
N6 C19 C20 122.2(2) . . ?
C20 C19 C18 122.4(2) . . ?
C19 C20 H20 120.7 . . ?
C19 C20 C21 118.7(2) . . ?
C21 C20 H20 120.7 . . ?
C20 C21 H21 120.4 . . ?
C22 C21 C20 119.1(2) . . ?
C22 C21 H21 120.4 . . ?
C21 C22 H22 120.1 . . ?
C21 C22 C23 119.9(2) . . ?
C23 C22 H22 120.1 . . ?
N6 C23 C22 120.9(2) . . ?
N6 C23 C24 117.58(19) . . ?
C22 C23 C24 121.4(2) . . ?
N7 C24 C23 112.97(19) . . ?
N7 C24 H24A 109.0 . . ?
N7 C24 H24B 109.0 . . ?
C23 C24 H24A 109.0 . . ?
C23 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?
N7 C25 H25 127.6 . . ?
N7 C25 C26 104.8(2) . . ?
C26 C25 H25 127.6 . . ?
N9 C26 C25 108.2(2) . . ?
N9 C26 C27 121.9(3) . . ?
C25 C26 C27 129.9(3) . . ?
O5 C27 C26 112.5(3) . . ?
O5 C27 H27A 109.1 . . ?
O5 C27 H27B 109.1 . . ?
C26 C27 H27A 109.1 . . ?
C26 C27 H27B 109.1 . . ?
H27A C27 H27B 107.8 . . ?
O5 C28 C0AA 115.7(3) . . ?
C29 C28 O5 124.9(4) . . ?
C29 C28 C0AA 119.4(4) . . ?
C28 C29 H29 119.6 . . ?
C28 C29 C30 120.9(4) . . ?
C30 C29 H29 119.6 . . ?
C29 C30 C54 116.1(3) . . ?
C31 C30 C29 119.8(3) . . ?
C31 C30 C54 124.1(3) . . ?
C30 C31 C32 119.1(4) . . ?
C30 C31 C53 124.2(3) . . ?
C32 C31 C53 116.5(4) . . ?
C0AA C32 C31 121.3(4) . . ?
C0AA C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
O6 C34 H34A 109.5 . . ?
O6 C34 H34B 109.5 . . ?
O6 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N1 C35 H35A 109.0 . . ?
N1 C35 H35B 109.0 . . ?
N1 C35 C36 112.79(19) . . ?
H35A C35 H35B 107.8 . . ?
C36 C35 H35A 109.0 . . ?
C36 C35 H35B 109.0 . . ?
N10 C36 C35 117.6(2) . . ?
N10 C36 C37 121.6(2) . . ?
C37 C36 C35 120.7(2) . . ?
C36 C37 H37 120.5 . . ?
C38 C37 C36 118.9(3) . . ?
C38 C37 H37 120.5 . . ?
C37 C38 H38 120.3 . . ?
C39 C38 C37 119.3(2) . . ?
C39 C38 H38 120.3 . . ?
C38 C39 H39 120.3 . . ?
C38 C39 C40 119.4(3) . . ?
C40 C39 H39 120.3 . . ?
N10 C40 C39 121.3(2) . . ?
N10 C40 C41 118.58(19) . . ?
C39 C40 C41 120.1(2) . . ?
N11 C41 C40 111.6(2) . . ?
N11 C41 H41A 109.3 . . ?
N11 C41 H41B 109.3 . . ?
C40 C41 H41A 109.3 . . ?
C40 C41 H41B 109.3 . . ?
H41A C41 H41B 108.0 . . ?
N13 C42 C43 108.74(18) . . ?
N13 C42 C44 120.6(2) . . ?
C43 C42 C44 130.58(19) . . ?
N11 C43 C42 105.03(18) . . ?
N11 C43 H43 127.5 . . ?
C42 C43 H43 127.5 . . ?
O3 C44 C42 110.95(19) . . ?
O3 C44 H44A 109.4 . . ?
O3 C44 H44B 109.4 . . ?
C42 C44 H44A 109.4 . . ?
C42 C44 H44B 109.4 . . ?
H44A C44 H44B 108.0 . . ?
O3 C45 C50 119.9(2) . . ?
C46 C45 O3 118.9(2) . . ?
C46 C45 C50 120.7(2) . . ?
C45 C46 H46 119.1 . . ?
C45 C46 C47 121.9(3) . . ?
C47 C46 H46 119.1 . . ?
C46 C47 C52 118.5(3) . . ?
C48 C47 C46 118.2(3) . . ?
C48 C47 C52 123.2(3) . . ?
C47 C48 C49 119.4(2) . . ?
C47 C48 C54 123.8(3) . . ?
C49 C48 C54 116.7(3) . . ?
C48 C49 H49 118.8 . . ?
C50 C49 C48 122.4(3) . . ?
C50 C49 H49 118.8 . . ?
O4 C50 C45 117.6(2) . . ?
O4 C50 C49 125.1(2) . . ?
C49 C50 C45 117.3(3) . . ?
O4 C51 H51A 109.5 . . ?
O4 C51 H51B 109.5 . . ?
O4 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C14 C52 C47 117.0(2) . . ?
C14 C52 H52A 108.1 . . ?
C14 C52 H52B 108.1 . . ?
C47 C52 H52A 108.1 . . ?
C47 C52 H52B 108.1 . . ?
H52A C52 H52B 107.3 . . ?
C13 C53 C31 111.2(3) . . ?
C13 C53 H53A 109.4 . . ?
C13 C53 H53B 109.4 . . ?
C31 C53 H53A 109.4 . . ?
C31 C53 H53B 109.4 . . ?
H53A C53 H53B 108.0 . . ?
C30 C54 H54A 109.6 . . ?
C30 C54 H54B 109.6 . . ?
C48 C54 C30 110.4(2) . . ?
C48 C54 H54A 109.6 . . ?
C48 C54 H54B 109.6 . . ?
H54A C54 H54B 108.1 . . ?
N15 Cu2 N20 78.81(8) . . ?
N15 Cu2 N24 79.59(7) . . ?
N16 Cu2 N15 84.33(7) . . ?
N16 Cu2 N20 99.99(7) . . ?
N16 Cu2 N24 151.12(8) . . ?
N17 Cu2 N15 158.58(8) . . ?
N17 Cu2 N16 90.24(7) . . ?
N17 Cu2 N20 122.59(8) . . ?
N17 Cu2 N24 96.03(7) . . ?
N24 Cu2 N20 100.21(7) . . ?
C65 O7 C64 115.59(16) . . ?
C70 O8 C71 117.5(2) . . ?
C82 O9 C81 115.0(2) . . ?
C87 O10 C88 117.4(2) . . ?
C99 O11 C98 117.5(3) . . ?
C104 O12 C105 117.1(3) . . ?
C55 N15 Cu2 109.52(14) . . ?
C55 N15 C72 110.44(18) . . ?
C72 N15 Cu2 109.93(14) . . ?
C89 N15 Cu2 101.49(13) . . ?
C89 N15 C55 113.2(2) . . ?
C89 N15 C72 111.87(19) . . ?
C56 N16 Cu2 112.85(15) . . ?
C60 N16 Cu2 127.10(14) . . ?
C60 N16 C56 119.11(18) . . ?
N18 N17 Cu2 125.10(13) . . ?
N19 N17 Cu2 123.95(14) . . ?
N19 N17 N18 108.15(15) . . ?
N17 N18 C61 121.14(16) . . ?
C62 N18 N17 109.95(17) . . ?
C62 N18 C61 128.86(18) . . ?
N17 N19 C63 108.00(17) . . ?
C73 N20 Cu2 109.66(16) . . ?
C77 N20 Cu2 131.44(15) . . ?
C77 N20 C73 118.8(2) . . ?
N22 N21 C78 119.3(2) . . ?
C79 N21 N22 111.0(2) . . ?
C79 N21 C78 129.4(2) . . ?
N23 N22 N21 106.6(2) . . ?
N22 N23 C80 109.3(2) . . ?
C90 N24 Cu2 107.74(14) . . ?
C94 N24 Cu2 132.62(16) . . ?
C94 N24 C90 119.2(2) . . ?
N26 N25 C95 119.98(18) . . ?
C96 N25 N26 110.5(2) . . ?
C96 N25 C95 129.5(2) . . ?
N27 N26 N25 106.7(2) . . ?
N26 N27 C97 109.4(2) . . ?
N15 C55 H55A 109.2 . . ?
N15 C55 H55B 109.2 . . ?
N15 C55 C56 112.19(18) . . ?
H55A C55 H55B 107.9 . . ?
C56 C55 H55A 109.2 . . ?
C56 C55 H55B 109.2 . . ?
N16 C56 C55 116.45(19) . . ?
N16 C56 C57 121.9(2) . . ?
C57 C56 C55 121.5(2) . . ?
C56 C57 H57 120.8 . . ?
C58 C57 C56 118.4(2) . . ?
C58 C57 H57 120.8 . . ?
C57 C58 H58 120.1 . . ?
C59 C58 C57 119.9(2) . . ?
C59 C58 H58 120.1 . . ?
C58 C59 H59 120.6 . . ?
C60 C59 C58 118.9(2) . . ?
C60 C59 H59 120.6 . . ?
N16 C60 C59 121.8(2) . . ?
N16 C60 C61 117.86(18) . . ?
C59 C60 C61 120.3(2) . . ?
N18 C61 C60 112.85(19) . . ?
N18 C61 H61A 109.0 . . ?
N18 C61 H61B 109.0 . . ?
C60 C61 H61A 109.0 . . ?
C60 C61 H61B 109.0 . . ?
H61A C61 H61B 107.8 . . ?
N18 C62 H62 127.4 . . ?
N18 C62 C63 105.30(18) . . ?
C63 C62 H62 127.4 . . ?
N19 C63 C62 108.58(18) . . ?
N19 C63 C64 120.02(19) . . ?
C62 C63 C64 131.35(19) . . ?
O7 C64 C63 111.33(19) . . ?
O7 C64 H64A 109.4 . . ?
O7 C64 H64B 109.4 . . ?
C63 C64 H64A 109.4 . . ?
C63 C64 H64B 109.4 . . ?
H64A C64 H64B 108.0 . . ?
O7 C65 C70 121.1(2) . . ?
C66 C65 O7 118.9(2) . . ?
C66 C65 C70 119.6(2) . . ?
C65 C66 H66 118.8 . . ?
C65 C66 C67 122.4(2) . . ?
C67 C66 H66 118.8 . . ?
C66 C67 C107 118.6(2) . . ?
C68 C67 C66 117.8(3) . . ?
C68 C67 C107 123.5(2) . . ?
C67 C68 C106 123.1(3) . . ?
C69 C68 C67 119.5(2) . . ?
C69 C68 C106 117.2(3) . . ?
C68 C69 H69 118.8 . . ?
C70 C69 C68 122.3(3) . . ?
C70 C69 H69 118.8 . . ?
O8 C70 C65 115.9(2) . . ?
O8 C70 C69 125.9(2) . . ?
C69 C70 C65 118.2(3) . . ?
O8 C71 H71A 109.5 . . ?
O8 C71 H71B 109.5 . . ?
O8 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
N15 C72 H72A 109.4 . . ?
N15 C72 H72B 109.4 . . ?
H72A C72 H72B 108.0 . . ?
C73 C72 N15 111.33(19) . . ?
C73 C72 H72A 109.4 . . ?
C73 C72 H72B 109.4 . . ?
N20 C73 C72 116.9(2) . . ?
N20 C73 C74 121.9(3) . . ?
C74 C73 C72 121.2(2) . . ?
C73 C74 H74 120.4 . . ?
C75 C74 C73 119.3(3) . . ?
C75 C74 H74 120.4 . . ?
C74 C75 H75 120.5 . . ?
C74 C75 C76 119.1(3) . . ?
C76 C75 H75 120.5 . . ?
C75 C76 H76 120.4 . . ?
C75 C76 C77 119.2(3) . . ?
C77 C76 H76 120.4 . . ?
N20 C77 C76 121.8(3) . . ?
N20 C77 C78 116.6(2) . . ?
C76 C77 C78 121.5(3) . . ?
N21 C78 C77 112.1(2) . . ?
N21 C78 H78A 109.2 . . ?
N21 C78 H78B 109.2 . . ?
C77 C78 H78A 109.2 . . ?
C77 C78 H78B 109.2 . . ?
H78A C78 H78B 107.9 . . ?
N21 C79 H79 127.4 . . ?
N21 C79 C80 105.3(2) . . ?
C80 C79 H79 127.4 . . ?
N23 C80 C79 107.7(2) . . ?
N23 C80 C81 122.2(2) . . ?
C79 C80 C81 130.0(3) . . ?
O9 C81 C80 112.7(2) . . ?
O9 C81 H81A 109.1 . . ?
O9 C81 H81B 109.1 . . ?
C80 C81 H81A 109.1 . . ?
C80 C81 H81B 109.1 . . ?
H81A C81 H81B 107.8 . . ?
O9 C82 C87 118.4(2) . . ?
C83 C82 O9 122.3(2) . . ?
C83 C82 C87 119.2(2) . . ?
C82 C83 H83 118.6 . . ?
C82 C83 C84 122.8(2) . . ?
C84 C83 H83 118.6 . . ?
C83 C84 C85 118.1(3) . . ?
C83 C84 C108 118.3(2) . . ?
C85 C84 C108 123.6(3) . . ?
C84 C85 C107 123.1(3) . . ?
C86 C85 C84 118.7(2) . . ?
C86 C85 C107 118.1(2) . . ?
C85 C86 H86 118.6 . . ?
C87 C86 C85 122.7(2) . . ?
C87 C86 H86 118.6 . . ?
O10 C87 C82 116.3(2) . . ?
O10 C87 C86 125.3(2) . . ?
C86 C87 C82 118.4(2) . . ?
O10 C88 H88A 109.5 . . ?
O10 C88 H88B 109.5 . . ?
O10 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
N15 C89 H89A 110.1 . . ?
N15 C89 H89B 110.1 . . ?
N15 C89 C90 108.21(19) . . ?
H89A C89 H89B 108.4 . . ?
C90 C89 H89A 110.1 . . ?
C90 C89 H89B 110.1 . . ?
N24 C90 C89 115.9(2) . . ?
N24 C90 C91 122.0(2) . . ?
C91 C90 C89 122.1(2) . . ?
C90 C91 H91 120.5 . . ?
C90 C91 C92 118.9(2) . . ?
C92 C91 H91 120.5 . . ?
C91 C92 H92 120.3 . . ?
C91 C92 C93 119.4(3) . . ?
C93 C92 H92 120.3 . . ?
C92 C93 H93 120.5 . . ?
C94 C93 C92 119.1(2) . . ?
C94 C93 H93 120.5 . . ?
N24 C94 C93 121.2(2) . . ?
N24 C94 C95 116.8(2) . . ?
C93 C94 C95 121.9(2) . . ?
N25 C95 C94 113.5(2) . . ?
N25 C95 H95A 108.9 . . ?
N25 C95 H95B 108.9 . . ?
C94 C95 H95A 108.9 . . ?
C94 C95 H95B 108.9 . . ?
H95A C95 H95B 107.7 . . ?
N25 C96 H96 127.3 . . ?
N25 C96 C97 105.5(2) . . ?
C97 C96 H96 127.3 . . ?
N27 C97 C96 107.9(2) . . ?
N27 C97 C98 121.4(3) . . ?
C96 C97 C98 130.7(3) . . ?
O11 C98 C97 112.7(3) . . ?
O11 C98 H98A 109.0 . . ?
O11 C98 H98B 109.0 . . ?
C97 C98 H98A 109.0 . . ?
C97 C98 H98B 109.0 . . ?
H98A C98 H98B 107.8 . . ?
O11 C99 C104 116.0(3) . . ?
C100 C99 O11 124.4(3) . . ?
C100 C99 C104 119.5(3) . . ?
C99 C100 H100 119.2 . . ?
C99 C100 C101 121.7(3) . . ?
C101 C100 H100 119.2 . . ?
C100 C101 C106 117.0(3) . . ?
C102 C101 C100 118.8(3) . . ?
C102 C101 C106 124.1(3) . . ?
C101 C102 C103 119.0(3) . . ?
C101 C102 C108 124.1(3) . . ?
C103 C102 C108 116.9(3) . . ?
C102 C103 H103 119.0 . . ?
C104 C103 C102 122.0(3) . . ?
C104 C103 H103 119.0 . . ?
O12 C104 C99 116.1(3) . . ?
O12 C104 C103 124.8(3) . . ?
C103 C104 C99 119.0(3) . . ?
O12 C105 H10C 109.5 . . ?
O12 C105 H10D 109.5 . . ?
O12 C105 H10E 109.5 . . ?
H10C C105 H10D 109.5 . . ?
H10C C105 H10E 109.5 . . ?
H10D C105 H10E 109.5 . . ?
C68 C106 H10F 109.5 . . ?
C68 C106 H10G 109.5 . . ?
C101 C106 C68 110.8(2) . . ?
C101 C106 H10F 109.5 . . ?
C101 C106 H10G 109.5 . . ?
H10F C106 H10G 108.1 . . ?
C67 C107 H10H 108.2 . . ?
C67 C107 H10I 108.2 . . ?
C85 C107 C67 116.4(2) . . ?
C85 C107 H10H 108.2 . . ?
C85 C107 H10I 108.2 . . ?
H10H C107 H10I 107.3 . . ?
C84 C108 C102 111.3(2) . . ?
C84 C108 H10J 109.4 . . ?
C84 C108 H10K 109.4 . . ?
C102 C108 H10J 109.4 . . ?
C102 C108 H10K 109.4 . . ?
H10J C108 H10K 108.0 . . ?
N29 Cu3 N34 79.63(8) . . ?
N29 Cu3 N38 79.87(7) . . ?
N30 Cu3 N29 84.14(7) . . ?
N30 Cu3 N34 100.86(7) . . ?
N30 Cu3 N38 151.55(8) . . ?
N32 Cu3 N29 158.30(8) . . ?
N32 Cu3 N30 89.75(7) . . ?
N32 Cu3 N34 122.03(8) . . ?
N32 Cu3 N38 96.48(7) . . ?
N38 Cu3 N34 99.22(7) . . ?
C119 O13 C118 115.44(16) . . ?
C124 O14 C125 117.0(2) . . ?
C153 O15 C152 115.0(2) . . ?
C158 O16 C159 117.2(2) . . ?
C136 O17 C135 116.0(2) . . ?
C141 O18 C142 117.8(3) . . ?
C109 N29 Cu3 109.98(14) . . ?
C109 N29 C143 110.70(18) . . ?
C126 N29 Cu3 101.38(13) . . ?
C126 N29 C109 112.9(2) . . ?
C126 N29 C143 111.61(19) . . ?
C143 N29 Cu3 109.90(14) . . ?
C110 N30 Cu3 112.83(15) . . ?
C114 N30 Cu3 127.06(14) . . ?
C114 N30 C110 119.15(19) . . ?
N32 N31 C115 121.17(16) . . ?
C116 N31 N32 110.05(17) . . ?
C116 N31 C115 128.75(17) . . ?
N31 N32 Cu3 124.83(13) . . ?
N33 N32 Cu3 123.96(14) . . ?
N33 N32 N31 108.18(15) . . ?
N32 N33 C117 107.94(16) . . ?
C144 N34 Cu3 109.76(17) . . ?
C148 N34 Cu3 131.78(15) . . ?
C148 N34 C144 118.3(2) . . ?
N36 N35 C149 119.3(2) . . ?
C150 N35 N36 110.8(2) . . ?
C150 N35 C149 129.6(2) . . ?
N37 N36 N35 106.8(2) . . ?
N36 N37 C151 109.1(2) . . ?
C127 N38 Cu3 108.70(14) . . ?
C127 N38 C131 118.39(19) . . ?
C131 N38 Cu3 132.79(15) . . ?
N40 N39 C132 119.45(18) . . ?
C133 N39 N40 110.60(19) . . ?
C133 N39 C132 129.88(19) . . ?
N41 N40 N39 106.61(19) . . ?
N40 N41 C134 109.6(2) . . ?
N29 C109 H10L 109.2 . . ?
N29 C109 H10M 109.2 . . ?
N29 C109 C110 112.10(18) . . ?
H10L C109 H10M 107.9 . . ?
C110 C109 H10L 109.2 . . ?
C110 C109 H10M 109.2 . . ?
N30 C110 C109 116.50(19) . . ?
N30 C110 C111 121.5(2) . . ?
C111 C110 C109 121.8(2) . . ?
C110 C111 H111 120.4 . . ?
C112 C111 C110 119.2(2) . . ?
C112 C111 H111 120.4 . . ?
C111 C112 H112 120.3 . . ?
C111 C112 C113 119.4(2) . . ?
C113 C112 H112 120.3 . . ?
C112 C113 H113 120.5 . . ?
C112 C113 C114 119.0(2) . . ?
C114 C113 H113 120.5 . . ?
N30 C114 C113 121.7(2) . . ?
N30 C114 C115 117.70(18) . . ?
C113 C114 C115 120.6(2) . . ?
N31 C115 C114 111.87(19) . . ?
N31 C115 H11A 109.2 . . ?
N31 C115 H11B 109.2 . . ?
C114 C115 H11A 109.2 . . ?
C114 C115 H11B 109.2 . . ?
H11A C115 H11B 107.9 . . ?
N31 C116 H116 127.4 . . ?
N31 C116 C117 105.14(17) . . ?
C117 C116 H116 127.4 . . ?
N33 C117 C116 108.68(17) . . ?
N33 C117 C118 120.80(19) . . ?
C116 C117 C118 130.47(18) . . ?
O13 C118 C117 111.04(19) . . ?
O13 C118 H11C 109.4 . . ?
O13 C118 H11D 109.4 . . ?
C117 C118 H11C 109.4 . . ?
C117 C118 H11D 109.4 . . ?
H11C C118 H11D 108.0 . . ?
O13 C119 C124 120.7(2) . . ?
C120 C119 O13 119.1(2) . . ?
C120 C119 C124 119.8(2) . . ?
C119 C120 H120 119.1 . . ?
C119 C120 C121 121.7(2) . . ?
C121 C120 H120 119.1 . . ?
C120 C121 C160 118.9(2) . . ?
C122 C121 C120 118.0(2) . . ?
C122 C121 C160 123.1(2) . . ?
C121 C122 C162 123.4(2) . . ?
C123 C122 C121 119.7(2) . . ?
C123 C122 C162 116.7(2) . . ?
C122 C123 H123 119.0 . . ?
C124 C123 C122 122.0(2) . . ?
C124 C123 H123 119.0 . . ?
O14 C124 C119 116.6(2) . . ?
O14 C124 C123 124.7(2) . . ?
C123 C124 C119 118.7(2) . . ?
O14 C125 H12A 109.5 . . ?
O14 C125 H12B 109.5 . . ?
O14 C125 H12C 109.5 . . ?
H12A C125 H12B 109.5 . . ?
H12A C125 H12C 109.5 . . ?
H12B C125 H12C 109.5 . . ?
N29 C126 H12D 109.9 . . ?
N29 C126 H12E 109.9 . . ?
N29 C126 C127 108.71(19) . . ?
H12D C126 H12E 108.3 . . ?
C127 C126 H12D 109.9 . . ?
C127 C126 H12E 109.9 . . ?
N38 C127 C126 114.9(2) . . ?
N38 C127 C128 122.6(2) . . ?
C128 C127 C126 122.5(2) . . ?
C127 C128 H128 120.4 . . ?
C127 C128 C129 119.2(2) . . ?
C129 C128 H128 120.4 . . ?
C128 C129 H129 120.6 . . ?
C130 C129 C128 118.7(2) . . ?
C130 C129 H129 120.6 . . ?
C129 C130 H130 120.0 . . ?
C129 C130 C131 119.9(2) . . ?
C131 C130 H130 120.0 . . ?
N38 C131 C130 121.0(2) . . ?
N38 C131 C132 117.10(19) . . ?
C130 C131 C132 121.83(19) . . ?
N39 C132 C131 111.91(19) . . ?
N39 C132 H13A 109.2 . . ?
N39 C132 H13B 109.2 . . ?
C131 C132 H13A 109.2 . . ?
C131 C132 H13B 109.2 . . ?
H13A C132 H13B 107.9 . . ?
N39 C133 H133 127.5 . . ?
N39 C133 C134 104.9(2) . . ?
C134 C133 H133 127.5 . . ?
N41 C134 C133 108.2(2) . . ?
N41 C134 C135 121.6(3) . . ?
C133 C134 C135 130.1(3) . . ?
O17 C135 C134 112.1(3) . . ?
O17 C135 H13C 109.2 . . ?
O17 C135 H13D 109.2 . . ?
C134 C135 H13C 109.2 . . ?
C134 C135 H13D 109.2 . . ?
H13C C135 H13D 107.9 . . ?
O17 C136 C141 116.0(3) . . ?
C137 C136 O17 124.8(3) . . ?
C137 C136 C141 119.1(3) . . ?
C136 C137 H137 119.0 . . ?
C136 C137 C138 122.0(3) . . ?
C138 C137 H137 119.0 . . ?
C137 C138 C162 117.4(3) . . ?
C139 C138 C137 119.1(2) . . ?
C139 C138 C162 123.5(3) . . ?
C138 C139 C140 118.7(3) . . ?
C138 C139 C161 124.3(2) . . ?
C140 C139 C161 117.0(3) . . ?
C139 C140 H140 119.1 . . ?
C141 C140 C139 121.7(3) . . ?
C141 C140 H140 119.1 . . ?
O18 C141 C136 116.1(3) . . ?
O18 C141 C140 124.6(3) . . ?
C140 C141 C136 119.3(3) . . ?
O18 C142 H14A 109.5 . . ?
O18 C142 H14B 109.5 . . ?
O18 C142 H14C 109.5 . . ?
H14A C142 H14B 109.5 . . ?
H14A C142 H14C 109.5 . . ?
H14B C142 H14C 109.5 . . ?
N29 C143 H14D 109.2 . . ?
N29 C143 H14E 109.2 . . ?
N29 C143 C144 112.01(19) . . ?
H14D C143 H14E 107.9 . . ?
C144 C143 H14D 109.2 . . ?
C144 C143 H14E 109.2 . . ?
N34 C144 C143 116.7(2) . . ?
N34 C144 C145 122.0(3) . . ?
C145 C144 C143 121.2(2) . . ?
C144 C145 H145 120.5 . . ?
C146 C145 C144 119.0(3) . . ?
C146 C145 H145 120.5 . . ?
C145 C146 H146 120.5 . . ?
C147 C146 C145 119.0(3) . . ?
C147 C146 H146 120.5 . . ?
C146 C147 H147 120.3 . . ?
C146 C147 C148 119.4(3) . . ?
C148 C147 H147 120.3 . . ?
N34 C148 C147 122.3(2) . . ?
N34 C148 C149 116.8(2) . . ?
C147 C148 C149 120.9(3) . . ?
N35 C149 C148 112.8(2) . . ?
N35 C149 H14F 109.0 . . ?
N35 C149 H14G 109.0 . . ?
C148 C149 H14F 109.0 . . ?
C148 C149 H14G 109.0 . . ?
H14F C149 H14G 107.8 . . ?
N35 C150 H150 127.4 . . ?
N35 C150 C151 105.2(2) . . ?
C151 C150 H150 127.4 . . ?
N37 C151 C150 108.0(2) . . ?
N37 C151 C152 121.7(2) . . ?
C150 C151 C152 130.2(3) . . ?
O15 C152 C151 111.9(2) . . ?
O15 C152 H15A 109.2 . . ?
O15 C152 H15B 109.2 . . ?
C151 C152 H15A 109.2 . . ?
C151 C152 H15B 109.2 . . ?
H15A C152 H15B 107.9 . . ?
O15 C153 C158 118.4(3) . . ?
C154 C153 O15 122.1(2) . . ?
C154 C153 C158 119.5(2) . . ?
C153 C154 H154 118.6 . . ?
C153 C154 C155 122.8(2) . . ?
C155 C154 H154 118.6 . . ?
C154 C155 C156 117.8(3) . . ?
C154 C155 C161 118.0(2) . . ?
C156 C155 C161 124.2(2) . . ?
C155 C156 C160 123.4(2) . . ?
C157 C156 C155 119.4(2) . . ?
C157 C156 C160 117.2(2) . . ?
C156 C157 H157 119.0 . . ?
C158 C157 C156 122.1(2) . . ?
C158 C157 H157 119.0 . . ?
O16 C158 C153 116.7(2) . . ?
O16 C158 C157 124.9(2) . . ?
C157 C158 C153 118.4(3) . . ?
O16 C159 H15C 109.5 . . ?
O16 C159 H15D 109.5 . . ?
O16 C159 H15E 109.5 . . ?
H15C C159 H15D 109.5 . . ?
H15C C159 H15E 109.5 . . ?
H15D C159 H15E 109.5 . . ?
C121 C160 C156 116.61(19) . . ?
C121 C160 H16A 108.1 . . ?
C121 C160 H16B 108.1 . . ?
C156 C160 H16A 108.1 . . ?
C156 C160 H16B 108.1 . . ?
H16A C160 H16B 107.3 . . ?
C139 C161 H16C 109.4 . . ?
C139 C161 H16D 109.4 . . ?
C155 C161 C139 111.2(2) . . ?
C155 C161 H16C 109.4 . . ?
C155 C161 H16D 109.4 . . ?
H16C C161 H16D 108.0 . . ?
C122 C162 H16E 109.8 . . ?
C122 C162 H16F 109.8 . . ?
C138 C162 C122 109.40(18) . . ?
C138 C162 H16E 109.8 . . ?
C138 C162 H16F 109.8 . . ?
H16E C162 H16F 108.2 . . ?
O19 S1 O20 114.80(15) . . ?
O19 S1 O21 116.66(16) . . ?
O19 S1 C163 102.22(18) . . ?
O20 S1 O21 114.21(14) . . ?
O20 S1 C163 103.12(18) . . ?
O21 S1 C163 103.12(19) . . ?
F1 C163 S1 111.8(3) . . ?
F1 C163 F2 109.0(4) . . ?
F1 C163 F3 105.6(4) . . ?
F2 C163 S1 110.9(3) . . ?
F3 C163 S1 113.5(3) . . ?
F3 C163 F2 105.7(4) . . ?
O22 S2 O23 113.8(2) . . ?
O22 S2 O24 116.49(18) . . ?
O22 S2 C164 105.6(2) . . ?
O23 S2 C164 101.97(16) . . ?
O24 S2 O23 113.81(15) . . ?
O24 S2 C164 102.93(15) . . ?
F4 C164 S2 111.0(2) . . ?
F4 C164 F6 107.2(4) . . ?
F5 C164 S2 111.1(3) . . ?
F5 C164 F4 109.9(4) . . ?
F5 C164 F6 106.1(3) . . ?
F6 C164 S2 111.3(3) . . ?
O25 S3 C165 98.9(4) . . ?
O25 S3 C170 110.2(3) . . ?
O26 S3 O25 116.27(16) . . ?
O26 S3 O27 113.27(18) . . ?
O26 S3 C165 96.7(5) . . ?
O26 S3 C170 112.4(4) . . ?
O27 S3 O25 112.53(16) . . ?
O27 S3 C165 117.6(5) . . ?
O27 S3 C170 89.1(4) . . ?
F7 C165 S3 116.1(10) . . ?
F7 C165 F8 102.2(9) . . ?
F7 C165 F9 106.0(10) . . ?
F8 C165 S3 110.9(8) . . ?
F9 C165 S3 113.0(8) . . ?
F9 C165 F8 107.8(11) . . ?
F22 C170 S3 120.2(11) . . ?
F22 C170 F23 103.9(9) . . ?
F22 C170 F24 100.7(9) . . ?
F23 C170 S3 112.0(7) . . ?
F23 C170 F24 106.4(10) . . ?
F24 C170 S3 112.3(7) . . ?
O28 S4 C166 104.1(4) . . ?
O29 S4 O28 113.94(18) . . ?
O29 S4 O30 116.12(19) . . ?
O29 S4 C166 102.8(3) . . ?
O30 S4 O28 114.14(17) . . ?
O30 S4 C166 103.6(3) . . ?
F10 C166 S4 108.3(5) . . ?
F10 C166 F11 108.2(8) . . ?
F11 C166 S4 108.1(6) . . ?
F12 C166 S4 116.4(7) . . ?
F12 C166 F10 109.2(7) . . ?
F12 C166 F11 106.4(7) . . ?
O31 S5 C167 103.8(2) . . ?
O32 S5 O31 113.97(17) . . ?
O32 S5 C167 101.8(2) . . ?
O33 S5 O31 114.32(16) . . ?
O33 S5 O32 116.03(18) . . ?
O33 S5 C167 104.7(2) . . ?
F13 C167 S5 111.5(4) . . ?
F14 C167 S5 110.5(4) . . ?
F14 C167 F13 109.1(6) . . ?
F15 C167 S5 113.8(4) . . ?
F15 C167 F13 106.3(5) . . ?
F15 C167 F14 105.3(5) . . ?
O34 S6 O35 106.3(6) . . ?
O34 S6 O36 121.8(7) . . ?
O34 S6 C169 110.4(5) . . ?
O35 S6 C169 102.3(4) . . ?
O36 S6 O35 110.7(5) . . ?
O36 S6 C169 103.8(6) . . ?
O37 S6 C2AA 94.2(7) . . ?
O38 S6 O37 107.6(8) . . ?
O38 S6 C2AA 102.0(6) . . ?
O39 S6 O37 123.5(6) . . ?
O39 S6 O38 119.3(8) . . ?
O39 S6 C2AA 104.2(6) . . ?
F19 C2AA S6 122.3(16) . . ?
F19 C2AA F20 107.1(11) . . ?
F19 C2AA F21 100.9(12) . . ?
F20 C2AA S6 112.7(6) . . ?
F20 C2AA F21 99.3(13) . . ?
F21 C2AA S6 111.5(7) . . ?
F16 C169 S6 111.1(6) . . ?
F16 C169 F17 107.3(8) . . ?
F17 C169 S6 105.6(7) . . ?
F18 C169 S6 118.4(7) . . ?
F18 C169 F16 108.2(8) . . ?
F18 C169 F17 105.7(8) . . ?
N14 C275 C276 179.3(3) . . ?
C275 C276 H27C 109.5 . . ?
C275 C276 H27D 109.5 . . ?
C275 C276 H27E 109.5 . . ?
H27C C276 H27D 109.5 . . ?
H27C C276 H27E 109.5 . . ?
H27D C276 H27E 109.5 . . ?
N28 C269 C270 179.5(4) . . ?
C269 C270 H27F 109.5 . . ?
C269 C270 H27G 109.5 . . ?
C269 C270 H27H 109.5 . . ?
H27F C270 H27G 109.5 . . ?
H27F C270 H27H 109.5 . . ?
H27G C270 H27H 109.5 . . ?
N42 C272 C273 179.9(4) . . ?
C272 C273 H27I 109.5 . . ?
C272 C273 H27J 109.5 . . ?
C272 C273 H27K 109.5 . . ?
H27I C273 H27J 109.5 . . ?
H27I C273 H27K 109.5 . . ?
H27J C273 H27K 109.5 . . ?

_smtbx_masks_special_details     ?
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 -0.108 -0.320 -0.552 3434.6 763.7 ?


_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 18.856
_oxdiff_exptl_absorpt_empirical_full_min 0.373
