#------------------------------------------------------------------------------
#$Date: 2023-10-07 02:00:07 +0300 (Sat, 07 Oct 2023) $
#$Revision: 286834 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/41/7714135.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7714135
loop_
_publ_author_name
'Vanga, Mukundam'
'Diroll, Benjamin T.'
'Muñoz-Castro, Alvaro'
'Dias, Rasika'
_publ_section_title
;
 Filling the gap with a bulky diaryl boron group: fluorinated and
 non-fluorinated copper pyrazolates fitted with a dimesityl boron moiety
 on the backbone
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT03167E
_journal_year                    2023
_chemical_formula_moiety         'C69 H84 B3 Cu3 N6, C7 H15'
_chemical_formula_sum            'C76 H99 B3 Cu3 N6'
_chemical_formula_weight         1319.66
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-02-25
_audit_creation_method
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_audit_update_record
;
2023-08-09 deposited with the CCDC.	2023-10-06 downloaded from the CCDC.
;
_cell_angle_alpha                109.624(2)
_cell_angle_beta                 93.285(2)
_cell_angle_gamma                105.508(2)
_cell_formula_units_Z            2
_cell_length_a                   13.9999(5)
_cell_length_b                   16.1430(5)
_cell_length_c                   17.2755(6)
_cell_measurement_reflns_used    9886
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      30.48
_cell_measurement_theta_min      2.54
_cell_volume                     3496.8(2)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.00
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Photon II 7 CPAD'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Quest Photon II 7'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    '0.6 mm double-pinhole'
_diffrn_radiation_detector       'Photon II 7 CPAD'
_diffrn_radiation_monochromator  'curved graphite'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            56142
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.555
_diffrn_reflns_theta_min         2.410
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_type              'KFF MO-2KC-90'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.950
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6562
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0479 before and 0.0399 after correction.
The Ratio of minimum to maximum transmission is 0.8795.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rods
_exptl_crystal_F_000             1398
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.086
_refine_diff_density_min         -0.819
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     865
_refine_ls_number_reflns         21160
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0441
_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)+(0.0562P)²+2.7433P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1078
_refine_ls_wR_factor_ref         0.1161
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16790
_reflns_number_total             21160
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03167e2.cif
_cod_data_source_block           hrd84_0m_a
_cod_database_code               7714135
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.972
_shelx_estimated_absorpt_t_min   0.732
_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. Restrained distances
 C70-C71 = C72I-C71 = C72-C71 = C72I-C73I = C73-C72 = C73I-C74I = C73-C74 =
 C75I-C74I = C74-C75 = C75I-C76I = C76-C75
 1.53 with sigma of 0.01
 C70-C71 \\sim C72I-C71 \\sim C72-C71 \\sim C72I-C73I \\sim C73-C72 \\sim
C73I-C74I \\sim C73-C74 ~
 C75I-C74I \\sim C74-C75 \\sim C76-C75 \\sim C75I-C76I
 with sigma of 0.008
3. Others
 Fixed Sof: H71A(0.5) H71B(0.5) C72(0.5) H72A(0.5) H72B(0.5) C73(0.5)
 H73A(0.5) H73B(0.5) C74(0.5) H74A(0.5) H74B(0.5) C75(0.5) H75A(0.5) H75B(0.5)
 C76(0.5) H76A(0.5) H76B(0.5) H76C(0.5) C72I(0.5) H72C(0.5) H72D(0.5) C73I(0.5)
 H73C(0.5) H73D(0.5) C74I(0.5) H74C(0.5) H74D(0.5) C75I(0.5) H75C(0.5)
 H75D(0.5) C76I(0.5) H76D(0.5) H76E(0.5) H76F(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C71(H71A,H71B), C72(H72A,H72B), C73(H73A,H73B), C74(H74A,H74B), C75(H75A,
 H75B), C72I(H72C,H72D), C73I(H73C,H73D), C74I(H74C,H74D), C75I(H75C,H75D)
4.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C10(H10), C17(H17), C19(H19), C31(H31), C33(H33), C40(H40), C42(H42),
 C54(H54), C56(H56), C63(H63), C65(H65)
4.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C),
 C14(H14A,H14B,H14C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C35(H35A,H35B,H35C), C36(H36A,
 H36B,H36C), C37(H37A,H37B,H37C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C),
 C46(H46A,H46B,H46C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C58(H58A,H58B,
 H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C67(H67A,H67B,H67C), C68(H68A,
 H68B,H68C), C69(H69A,H69B,H69C), C70(H70A,H70B,H70C), C76(H76A,H76B,H76C),
 C76I(H76D,H76E,H76F)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.68522(2) 0.52838(2) 0.46760(2) 0.01824(5) Uani 1 1 d . . . . .
Cu2 Cu 0.46590(2) 0.37868(2) 0.45971(2) 0.01977(6) Uani 1 1 d . . . . .
Cu3 Cu 0.62206(2) 0.48130(2) 0.62272(2) 0.02086(6) Uani 1 1 d . . . . .
N1 N 0.60500(12) 0.44919(10) 0.36583(10) 0.0185(3) Uani 1 1 d . . . . .
N2 N 0.51148(12) 0.39024(11) 0.36348(10) 0.0198(3) Uani 1 1 d . . . . .
N3 N 0.43672(12) 0.34419(11) 0.55064(10) 0.0197(3) Uani 1 1 d . . . . .
N4 N 0.51741(12) 0.37883(11) 0.61474(10) 0.0205(3) Uani 1 1 d . . . . .
N5 N 0.73910(12) 0.57599(11) 0.63641(10) 0.0196(3) Uani 1 1 d . . . . .
N6 N 0.77233(12) 0.59525(11) 0.56838(10) 0.0180(3) Uani 1 1 d . . . . .
C1 C 0.62402(14) 0.43096(12) 0.28813(12) 0.0185(3) Uani 1 1 d . . . . .
C2 C 0.54342(14) 0.35761(12) 0.23093(12) 0.0191(3) Uani 1 1 d . . . . .
C3 C 0.47558(14) 0.33441(12) 0.28364(12) 0.0189(3) Uani 1 1 d . . . . .
C4 C 0.72229(15) 0.48207(14) 0.27241(13) 0.0259(4) Uani 1 1 d . . . . .
H4A H 0.760962 0.439234 0.250847 0.039 Uiso 1 1 calc R U . . .
H4B H 0.760143 0.531024 0.324573 0.039 Uiso 1 1 calc R U . . .
H4C H 0.710210 0.509483 0.231489 0.039 Uiso 1 1 calc R U . . .
C5 C 0.37647(15) 0.26078(14) 0.26360(13) 0.0242(4) Uani 1 1 d . . . . .
H5A H 0.337482 0.258013 0.213340 0.036 Uiso 1 1 calc R U . . .
H5B H 0.339365 0.275162 0.310271 0.036 Uiso 1 1 calc R U . . .
H5C H 0.387717 0.201018 0.254090 0.036 Uiso 1 1 calc R U . . .
C6 C 0.59064(14) 0.36729(12) 0.08267(12) 0.0187(3) Uani 1 1 d . . . . .
C7 C 0.58665(14) 0.45627(13) 0.09023(12) 0.0198(3) Uani 1 1 d . . . . .
C8 C 0.63838(16) 0.50172(14) 0.04209(13) 0.0246(4) Uani 1 1 d . . . . .
H8 H 0.634303 0.561249 0.047823 0.030 Uiso 1 1 calc R U . . .
C9 C 0.69558(17) 0.46249(16) -0.01390(15) 0.0288(4) Uani 1 1 d . . . . .
C10 C 0.69869(16) 0.37481(15) -0.02198(14) 0.0266(4) Uani 1 1 d . . . . .
H10 H 0.737230 0.346694 -0.060141 0.032 Uiso 1 1 calc R U . . .
C11 C 0.64708(15) 0.32678(13) 0.02411(12) 0.0214(4) Uani 1 1 d . . . . .
C12 C 0.52557(16) 0.50579(13) 0.14756(13) 0.0233(4) Uani 1 1 d . . . . .
H12A H 0.568990 0.548324 0.200127 0.035 Uiso 1 1 calc R U . . .
H12B H 0.471340 0.460520 0.158598 0.035 Uiso 1 1 calc R U . . .
H12C H 0.496765 0.540649 0.121140 0.035 Uiso 1 1 calc R U . . .
C13 C 0.7521(2) 0.51327(19) -0.06436(19) 0.0432(6) Uani 1 1 d . . . . .
H13A H 0.705277 0.530549 -0.095806 0.065 Uiso 1 1 calc R U . . .
H13B H 0.783781 0.473233 -0.103129 0.065 Uiso 1 1 calc R U . . .
H13C H 0.803842 0.569065 -0.026979 0.065 Uiso 1 1 calc R U . . .
C14 C 0.65615(17) 0.23167(14) 0.01050(14) 0.0276(4) Uani 1 1 d . . . . .
H14A H 0.685580 0.230845 0.062992 0.041 Uiso 1 1 calc R U . . .
H14B H 0.699367 0.216732 -0.031451 0.041 Uiso 1 1 calc R U . . .
H14C H 0.589382 0.185903 -0.008833 0.041 Uiso 1 1 calc R U . . .
C15 C 0.45348(14) 0.21374(12) 0.08936(11) 0.0169(3) Uani 1 1 d . . . . .
C16 C 0.46776(14) 0.13519(12) 0.10082(11) 0.0184(3) Uani 1 1 d . . . . .
C17 C 0.39707(15) 0.04852(12) 0.05997(12) 0.0194(3) Uani 1 1 d . . . . .
H17 H 0.409170 -0.003970 0.066818 0.023 Uiso 1 1 calc R U . . .
C18 C 0.30992(14) 0.03661(12) 0.00982(12) 0.0186(3) Uani 1 1 d . . . . .
C19 C 0.29614(14) 0.11432(13) -0.00145(11) 0.0174(3) Uani 1 1 d . . . . .
H19 H 0.237151 0.107703 -0.035960 0.021 Uiso 1 1 calc R U . . .
C20 C 0.36595(14) 0.20113(12) 0.03620(11) 0.0168(3) Uani 1 1 d . . . . .
C21 C 0.55866(16) 0.13971(14) 0.15586(13) 0.0254(4) Uani 1 1 d . . . . .
H21A H 0.536618 0.116172 0.199372 0.038 Uiso 1 1 calc R U . . .
H21B H 0.601670 0.203902 0.181694 0.038 Uiso 1 1 calc R U . . .
H21C H 0.596492 0.101993 0.122134 0.038 Uiso 1 1 calc R U . . .
C22 C 0.23237(16) -0.05682(14) -0.03038(14) 0.0273(4) Uani 1 1 d . . . . .
H22A H 0.165178 -0.049400 -0.032995 0.041 Uiso 1 1 calc R U . . .
H22B H 0.237100 -0.094956 0.002582 0.041 Uiso 1 1 calc R U . . .
H22C H 0.244402 -0.086880 -0.086857 0.041 Uiso 1 1 calc R U . . .
C23 C 0.34386(15) 0.28201(13) 0.02225(12) 0.0220(4) Uani 1 1 d . . . . .
H23A H 0.281173 0.260003 -0.017053 0.033 Uiso 1 1 calc R U . . .
H23B H 0.399036 0.312764 -0.000605 0.033 Uiso 1 1 calc R U . . .
H23C H 0.337045 0.325790 0.075331 0.033 Uiso 1 1 calc R U . . .
C24 C 0.37242(14) 0.27087(13) 0.55940(13) 0.0205(4) Uani 1 1 d . . . . .
C25 C 0.41071(14) 0.25356(13) 0.62764(12) 0.0199(4) Uani 1 1 d . . . . .
C26 C 0.50404(14) 0.32392(13) 0.65908(12) 0.0196(4) Uani 1 1 d . . . . .
C27 C 0.27948(15) 0.21513(15) 0.49615(15) 0.0288(4) Uani 1 1 d . . . . .
H27A H 0.270186 0.247916 0.459141 0.043 Uiso 1 1 calc R U . . .
H27B H 0.221165 0.206089 0.524628 0.043 Uiso 1 1 calc R U . . .
H27C H 0.286334 0.154956 0.463344 0.043 Uiso 1 1 calc R U . . .
C28 C 0.58265(15) 0.34178(14) 0.72993(12) 0.0241(4) Uani 1 1 d . . . . .
H28A H 0.626484 0.303376 0.710584 0.036 Uiso 1 1 calc R U . . .
H28B H 0.550370 0.326622 0.774365 0.036 Uiso 1 1 calc R U . . .
H28C H 0.622687 0.407078 0.751309 0.036 Uiso 1 1 calc R U . . .
C29 C 0.45193(14) 0.12945(13) 0.68266(12) 0.0199(4) Uani 1 1 d . . . . .
C30 C 0.45787(15) 0.11697(14) 0.75964(12) 0.0244(4) Uani 1 1 d . . . . .
C31 C 0.53243(17) 0.08419(16) 0.78394(13) 0.0290(4) Uani 1 1 d . . . . .
H31 H 0.535013 0.076875 0.836258 0.035 Uiso 1 1 calc R U . . .
C32 C 0.60267(17) 0.06200(16) 0.73450(14) 0.0297(4) Uani 1 1 d . . . . .
C33 C 0.59658(16) 0.07397(15) 0.65813(13) 0.0252(4) Uani 1 1 d . . . . .
H33 H 0.643625 0.058372 0.622734 0.030 Uiso 1 1 calc R U . . .
C34 C 0.52467(15) 0.10768(13) 0.63196(12) 0.0207(4) Uani 1 1 d . . . . .
C35 C 0.38868(19) 0.14422(19) 0.82055(14) 0.0369(5) Uani 1 1 d . . . . .
H35A H 0.413814 0.210865 0.852156 0.055 Uiso 1 1 calc R U . . .
H35B H 0.386127 0.111001 0.858951 0.055 Uiso 1 1 calc R U . . .
H35C H 0.321116 0.128508 0.790127 0.055 Uiso 1 1 calc R U . . .
C36 C 0.6836(2) 0.0266(2) 0.76083(19) 0.0475(7) Uani 1 1 d . . . . .
H36A H 0.696176 -0.019408 0.711976 0.071 Uiso 1 1 calc R U . . .
H36B H 0.661756 -0.001853 0.801355 0.071 Uiso 1 1 calc R U . . .
H36C H 0.745514 0.078093 0.786237 0.071 Uiso 1 1 calc R U . . .
C37 C 0.52767(16) 0.11988(15) 0.54873(12) 0.0254(4) Uani 1 1 d . . . . .
H37A H 0.459052 0.099643 0.518652 0.038 Uiso 1 1 calc R U . . .
H37B H 0.566566 0.082765 0.515792 0.038 Uiso 1 1 calc R U . . .
H37C H 0.559311 0.185122 0.557971 0.038 Uiso 1 1 calc R U . . .
C38 C 0.25411(14) 0.12431(13) 0.64595(12) 0.0203(4) Uani 1 1 d . . . . .
C39 C 0.19630(16) 0.17632(14) 0.69212(15) 0.0285(4) Uani 1 1 d . . . . .
C40 C 0.09338(16) 0.13623(15) 0.68570(15) 0.0280(4) Uani 1 1 d . . . . .
H40 H 0.055743 0.172010 0.717993 0.034 Uiso 1 1 calc R U . . .
C41 C 0.04410(15) 0.04578(15) 0.63369(13) 0.0240(4) Uani 1 1 d . . . . .
C42 C 0.10068(15) -0.00513(14) 0.58766(12) 0.0224(4) Uani 1 1 d . . . . .
H42 H 0.068218 -0.067042 0.551333 0.027 Uiso 1 1 calc R U . . .
C43 C 0.20423(14) 0.03209(12) 0.59319(11) 0.0182(3) Uani 1 1 d . . . . .
C44 C 0.2437(2) 0.27528(16) 0.7521(2) 0.0498(8) Uani 1 1 d . . . . .
H44A H 0.257229 0.316535 0.720751 0.075 Uiso 1 1 calc R U . . .
H44B H 0.306900 0.280368 0.783633 0.075 Uiso 1 1 calc R U . . .
H44C H 0.197702 0.292769 0.790769 0.075 Uiso 1 1 calc R U . . .
C45 C -0.06693(16) 0.00342(18) 0.62919(16) 0.0346(5) Uani 1 1 d . . . . .
H45A H -0.097359 -0.035215 0.571314 0.052 Uiso 1 1 calc R U . . .
H45B H -0.098231 0.052518 0.649648 0.052 Uiso 1 1 calc R U . . .
H45C H -0.077398 -0.034581 0.663685 0.052 Uiso 1 1 calc R U . . .
C46 C 0.26014(16) -0.02691(14) 0.53997(13) 0.0246(4) Uani 1 1 d . . . . .
H46A H 0.276702 -0.006675 0.493550 0.037 Uiso 1 1 calc R U . . .
H46B H 0.218008 -0.091570 0.518089 0.037 Uiso 1 1 calc R U . . .
H46C H 0.322166 -0.020976 0.573561 0.037 Uiso 1 1 calc R U . . .
C47 C 0.81109(14) 0.62401(13) 0.70253(12) 0.0199(4) Uani 1 1 d . . . . .
C48 C 0.89587(14) 0.67508(12) 0.67954(11) 0.0179(3) Uani 1 1 d . . . . .
C49 C 0.86577(13) 0.65324(12) 0.59349(11) 0.0177(3) Uani 1 1 d . . . . .
C50 C 0.79426(17) 0.61290(16) 0.78369(13) 0.0304(5) Uani 1 1 d . . . . .
H50A H 0.725994 0.572452 0.777766 0.046 Uiso 1 1 calc R U . . .
H50B H 0.802801 0.673450 0.826625 0.046 Uiso 1 1 calc R U . . .
H50C H 0.842958 0.585506 0.799834 0.046 Uiso 1 1 calc R U . . .
C51 C 0.92190(15) 0.68675(15) 0.53323(13) 0.0254(4) Uani 1 1 d . . . . .
H51A H 0.942279 0.754374 0.553954 0.038 Uiso 1 1 calc R U . . .
H51B H 0.878495 0.661844 0.478970 0.038 Uiso 1 1 calc R U . . .
H51C H 0.981695 0.665991 0.527283 0.038 Uiso 1 1 calc R U . . .
C52 C 1.09877(13) 0.75245(13) 0.69846(11) 0.0177(3) Uani 1 1 d . . . . .
C53 C 1.13213(15) 0.67925(14) 0.64992(12) 0.0223(4) Uani 1 1 d . . . . .
C54 C 1.22673(16) 0.69750(16) 0.62573(13) 0.0269(4) Uani 1 1 d . . . . .
H54 H 1.249134 0.647263 0.595136 0.032 Uiso 1 1 calc R U . . .
C55 C 1.28895(15) 0.78722(17) 0.64523(13) 0.0268(4) Uani 1 1 d . . . . .
C56 C 1.25469(15) 0.85949(15) 0.68995(13) 0.0246(4) Uani 1 1 d . . . . .
H56 H 1.295445 0.921241 0.702557 0.030 Uiso 1 1 calc R U . . .
C57 C 1.16172(14) 0.84351(14) 0.71685(12) 0.0207(4) Uani 1 1 d . . . . .
C58 C 1.07011(17) 0.57822(14) 0.62215(14) 0.0286(4) Uani 1 1 d . . . . .
H58A H 1.008016 0.567270 0.585890 0.043 Uiso 1 1 calc R U . . .
H58B H 1.053535 0.563029 0.671097 0.043 Uiso 1 1 calc R U . . .
H58C H 1.108825 0.539257 0.591558 0.043 Uiso 1 1 calc R U . . .
C59 C 1.39070(18) 0.8045(2) 0.61797(16) 0.0387(6) Uani 1 1 d . . . . .
H59A H 1.433671 0.780669 0.646030 0.058 Uiso 1 1 calc R U . . .
H59B H 1.421672 0.871000 0.632646 0.058 Uiso 1 1 calc R U . . .
H59C H 1.382789 0.773037 0.557545 0.058 Uiso 1 1 calc R U . . .
C60 C 1.12870(17) 0.92630(14) 0.76278(14) 0.0270(4) Uani 1 1 d . . . . .
H60A H 1.183054 0.983087 0.771903 0.040 Uiso 1 1 calc R U . . .
H60B H 1.112562 0.923914 0.816593 0.040 Uiso 1 1 calc R U . . .
H60C H 1.069082 0.925530 0.729575 0.040 Uiso 1 1 calc R U . . .
C61 C 0.99955(14) 0.76911(13) 0.83363(12) 0.0206(4) Uani 1 1 d . . . . .
C62 C 1.04573(16) 0.73143(14) 0.88257(12) 0.0253(4) Uani 1 1 d . . . . .
C63 C 1.03872(18) 0.75508(17) 0.96721(14) 0.0341(5) Uani 1 1 d . . . . .
H63 H 1.067536 0.726726 0.998419 0.041 Uiso 1 1 calc R U . . .
C64 C 0.99115(19) 0.81842(18) 1.00663(14) 0.0391(6) Uani 1 1 d . . . . .
C65 C 0.94896(17) 0.85785(17) 0.95981(15) 0.0354(5) Uani 1 1 d . . . . .
H65 H 0.918309 0.903441 0.986548 0.042 Uiso 1 1 calc R U . . .
C66 C 0.94989(15) 0.83270(14) 0.87375(13) 0.0263(4) Uani 1 1 d . . . . .
C67 C 1.0997(2) 0.66211(17) 0.84480(15) 0.0348(5) Uani 1 1 d . . . . .
H67A H 1.051512 0.605382 0.804990 0.052 Uiso 1 1 calc R U . . .
H67B H 1.131541 0.648114 0.888893 0.052 Uiso 1 1 calc R U . . .
H67C H 1.151248 0.687734 0.815928 0.052 Uiso 1 1 calc R U . . .
C68 C 0.9854(3) 0.8442(2) 1.09896(17) 0.0619(10) Uani 1 1 d . . . . .
H68A H 0.951605 0.788702 1.109877 0.093 Uiso 1 1 calc R U . . .
H68B H 0.947437 0.888617 1.115439 0.093 Uiso 1 1 calc R U . . .
H68C H 1.053439 0.872078 1.131091 0.093 Uiso 1 1 calc R U . . .
C69 C 0.89632(17) 0.87656(16) 0.82815(16) 0.0335(5) Uani 1 1 d . . . . .
H69A H 0.832945 0.879080 0.848676 0.050 Uiso 1 1 calc R U . . .
H69B H 0.882420 0.839792 0.768361 0.050 Uiso 1 1 calc R U . . .
H69C H 0.938806 0.939293 0.837787 0.050 Uiso 1 1 calc R U . . .
B1 B 0.53070(16) 0.31345(14) 0.13590(13) 0.0180(4) Uani 1 1 d . . . . .
B2 B 0.37129(16) 0.16945(14) 0.65313(13) 0.0198(4) Uani 1 1 d . . . . .
B3 B 0.99778(15) 0.73354(14) 0.73540(13) 0.0173(4) Uani 1 1 d . . . . .
C70 C 0.8184(3) 0.3809(2) 0.6046(3) 0.0750(11) Uani 1 1 d D . . . .
H70A H 0.745257 0.353025 0.594171 0.113 Uiso 1 1 calc R U . . .
H70B H 0.837354 0.415552 0.568068 0.113 Uiso 1 1 calc R U . . .
H70C H 0.840070 0.422746 0.662891 0.113 Uiso 1 1 calc R U . . .
C71 C 0.8675(3) 0.3070(2) 0.58761(19) 0.0595(8) Uani 1 1 d D . . . .
H71A H 0.941246 0.333566 0.604369 0.071 Uiso 0.5 1 calc R U P A 2
H71B H 0.851976 0.267258 0.527839 0.071 Uiso 0.5 1 calc R U P A 2
C72 C 0.8822(5) 0.2564(4) 0.6434(3) 0.0471(15) Uani 0.5 1 d D . P B 1
H72A H 0.934810 0.227253 0.624526 0.057 Uiso 0.5 1 calc R U P B 1
H72B H 0.819096 0.205545 0.632967 0.057 Uiso 0.5 1 calc R U P B 1
C73 C 0.9101(4) 0.3058(4) 0.7365(3) 0.0488(14) Uani 0.5 1 d D . P B 1
H73A H 0.908448 0.260582 0.763809 0.059 Uiso 0.5 1 calc R U P B 1
H73B H 0.861273 0.338944 0.757747 0.059 Uiso 0.5 1 calc R U P B 1
C74 C 1.0155(4) 0.3744(4) 0.7566(3) 0.0454(13) Uani 0.5 1 d D . P B 1
H74A H 1.059900 0.344513 0.722407 0.055 Uiso 0.5 1 calc R U P B 1
H74B H 1.012663 0.427970 0.741794 0.055 Uiso 0.5 1 calc R U P B 1
C75 C 1.0593(5) 0.4079(5) 0.8478(3) 0.0530(16) Uani 0.5 1 d D . P B 1
H75A H 1.127352 0.451665 0.856773 0.064 Uiso 0.5 1 calc R U P B 1
H75B H 1.067200 0.354327 0.860191 0.064 Uiso 0.5 1 calc R U P B 1
C76 C 1.0008(5) 0.4548(5) 0.9102(4) 0.0566(17) Uani 0.5 1 d D . P B 1
H76A H 0.985171 0.503692 0.895245 0.085 Uiso 0.5 1 calc R U P B 1
H76B H 1.041093 0.481770 0.965995 0.085 Uiso 0.5 1 calc R U P B 1
H76C H 0.938141 0.409321 0.909929 0.085 Uiso 0.5 1 calc R U P B 1
C72I C 0.8219(6) 0.2531(4) 0.6409(3) 0.0561(17) Uani 0.5 1 d D . P B 2
H72C H 0.748240 0.228873 0.622643 0.067 Uiso 0.5 1 calc R U P B 2
H72D H 0.847395 0.199273 0.629723 0.067 Uiso 0.5 1 calc R U P B 2
C73I C 0.8423(4) 0.3059(4) 0.7344(3) 0.0478(14) Uani 0.5 1 d D . P B 2
H73C H 0.812095 0.356871 0.746909 0.057 Uiso 0.5 1 calc R U P B 2
H73D H 0.809230 0.263945 0.762288 0.057 Uiso 0.5 1 calc R U P B 2
C74I C 0.9530(5) 0.3453(5) 0.7696(4) 0.063(2) Uani 0.5 1 d D . P B 2
H74C H 0.981209 0.293619 0.762597 0.076 Uiso 0.5 1 calc R U P B 2
H74D H 0.987056 0.380907 0.736868 0.076 Uiso 0.5 1 calc R U P B 2
C75I C 0.9766(5) 0.4070(5) 0.8601(4) 0.0635(18) Uani 0.5 1 d D . P B 2
H75C H 0.938477 0.373631 0.892839 0.076 Uiso 0.5 1 calc R U P B 2
H75D H 0.954669 0.462179 0.866920 0.076 Uiso 0.5 1 calc R U P B 2
C76I C 1.0874(5) 0.4374(7) 0.8936(5) 0.074(2) Uani 0.5 1 d D . P B 2
H76D H 1.110283 0.382986 0.883719 0.110 Uiso 0.5 1 calc R U P B 2
H76E H 1.099010 0.473084 0.953527 0.110 Uiso 0.5 1 calc R U P B 2
H76F H 1.124768 0.475922 0.865211 0.110 Uiso 0.5 1 calc R U P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 Cu2 97.48(5) . 2_666 ?
N6 Cu1 Cu2 88.59(5) . 2_666 ?
N6 Cu1 N1 172.63(7) . . ?
N2 Cu2 Cu1 119.95(5) . 2_666 ?
N2 Cu2 N3 165.45(7) . . ?
N3 Cu2 Cu1 74.35(5) . 2_666 ?
N4 Cu3 N5 171.62(8) . . ?
N2 N1 Cu1 120.44(12) . . ?
C1 N1 Cu1 130.94(13) . . ?
C1 N1 N2 108.37(15) . . ?
N1 N2 Cu2 122.02(12) . . ?
C3 N2 Cu2 128.73(13) . . ?
C3 N2 N1 107.81(16) . . ?
N4 N3 Cu2 113.54(11) . . ?
C24 N3 Cu2 133.96(14) . . ?
C24 N3 N4 107.54(16) . . ?
N3 N4 Cu3 119.71(13) . . ?
C26 N4 Cu3 131.80(14) . . ?
C26 N4 N3 108.40(15) . . ?
N6 N5 Cu3 120.70(12) . . ?
C47 N5 Cu3 129.84(13) . . ?
C47 N5 N6 108.55(14) . . ?
N5 N6 Cu1 115.14(11) . . ?
C49 N6 Cu1 136.75(13) . . ?
C49 N6 N5 107.77(15) . . ?
N1 C1 C2 110.58(17) . . ?
N1 C1 C4 119.89(17) . . ?
C2 C1 C4 129.44(18) . . ?
C1 C2 B1 129.62(17) . . ?
C3 C2 C1 102.74(16) . . ?
C3 C2 B1 127.64(16) . . ?
N2 C3 C2 110.47(16) . . ?
N2 C3 C5 118.99(17) . . ?
C2 C3 C5 130.54(17) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 B1 121.22(17) . . ?
C11 C6 C7 117.43(17) . . ?
C11 C6 B1 121.32(16) . . ?
C6 C7 C12 122.95(17) . . ?
C8 C7 C6 120.38(18) . . ?
C8 C7 C12 116.65(17) . . ?
C7 C8 H8 119.0 . . ?
C9 C8 C7 121.93(19) . . ?
C9 C8 H8 119.0 . . ?
C8 C9 C13 121.1(2) . . ?
C10 C9 C8 117.72(19) . . ?
C10 C9 C13 121.2(2) . . ?
C9 C10 H10 119.0 . . ?
C9 C10 C11 122.0(2) . . ?
C11 C10 H10 119.0 . . ?
C6 C11 C14 121.96(17) . . ?
C10 C11 C6 120.48(18) . . ?
C10 C11 C14 117.54(19) . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C20 117.71(16) . . ?
C16 C15 B1 121.67(16) . . ?
C20 C15 B1 120.61(16) . . ?
C15 C16 C21 122.67(16) . . ?
C17 C16 C15 120.11(17) . . ?
C17 C16 C21 117.22(16) . . ?
C16 C17 H17 118.9 . . ?
C18 C17 C16 122.15(17) . . ?
C18 C17 H17 118.9 . . ?
C17 C18 C19 117.54(17) . . ?
C17 C18 C22 121.24(17) . . ?
C19 C18 C22 121.21(17) . . ?
C18 C19 H19 119.0 . . ?
C20 C19 C18 121.99(17) . . ?
C20 C19 H19 119.0 . . ?
C15 C20 C23 120.99(16) . . ?
C19 C20 C15 120.46(16) . . ?
C19 C20 C23 118.49(16) . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 H22A 109.5 . . ?
C18 C22 H22B 109.5 . . ?
C18 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N3 C24 C25 110.70(17) . . ?
N3 C24 C27 120.11(19) . . ?
C25 C24 C27 128.94(17) . . ?
C24 C25 C26 103.19(16) . . ?
C24 C25 B2 128.79(17) . . ?
C26 C25 B2 127.21(19) . . ?
N4 C26 C25 110.08(17) . . ?
N4 C26 C28 120.22(16) . . ?
C25 C26 C28 129.70(18) . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C34 117.41(19) . . ?
C30 C29 B2 122.92(17) . . ?
C34 C29 B2 119.63(17) . . ?
C29 C30 C35 121.5(2) . . ?
C31 C30 C29 120.67(18) . . ?
C31 C30 C35 117.73(19) . . ?
C30 C31 H31 118.9 . . ?
C32 C31 C30 122.16(19) . . ?
C32 C31 H31 118.9 . . ?
C31 C32 C33 117.2(2) . . ?
C31 C32 C36 122.2(2) . . ?
C33 C32 C36 120.6(2) . . ?
C32 C33 H33 118.7 . . ?
C34 C33 C32 122.63(19) . . ?
C34 C33 H33 118.7 . . ?
C29 C34 C37 122.52(18) . . ?
C33 C34 C29 119.91(18) . . ?
C33 C34 C37 117.58(17) . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C32 C36 H36A 109.5 . . ?
C32 C36 H36B 109.5 . . ?
C32 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 C43 117.93(17) . . ?
C39 C38 B2 120.31(17) . . ?
C43 C38 B2 121.76(17) . . ?
C38 C39 C44 121.70(19) . . ?
C40 C39 C38 120.06(19) . . ?
C40 C39 C44 118.20(19) . . ?
C39 C40 H40 118.9 . . ?
C41 C40 C39 122.1(2) . . ?
C41 C40 H40 118.9 . . ?
C40 C41 C45 121.1(2) . . ?
C42 C41 C40 117.84(18) . . ?
C42 C41 C45 121.0(2) . . ?
C41 C42 H42 119.1 . . ?
C41 C42 C43 121.78(18) . . ?
C43 C42 H42 119.1 . . ?
C38 C43 C46 121.09(17) . . ?
C42 C43 C38 120.24(18) . . ?
C42 C43 C46 118.64(17) . . ?
C39 C44 H44A 109.5 . . ?
C39 C44 H44B 109.5 . . ?
C39 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C41 C45 H45A 109.5 . . ?
C41 C45 H45B 109.5 . . ?
C41 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N5 C47 C48 110.06(16) . . ?
N5 C47 C50 118.79(16) . . ?
C48 C47 C50 131.06(17) . . ?
C47 C48 C49 103.29(15) . . ?
C47 C48 B3 126.71(17) . . ?
C49 C48 B3 129.85(17) . . ?
N6 C49 C48 110.30(16) . . ?
N6 C49 C51 120.16(16) . . ?
C48 C49 C51 129.52(16) . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 C52 C57 117.55(17) . . ?
C53 C52 B3 121.33(16) . . ?
C57 C52 B3 121.02(17) . . ?
C52 C53 C58 123.18(18) . . ?
C54 C53 C52 120.27(19) . . ?
C54 C53 C58 116.54(19) . . ?
C53 C54 H54 119.1 . . ?
C55 C54 C53 121.8(2) . . ?
C55 C54 H54 119.1 . . ?
C54 C55 C59 120.4(2) . . ?
C56 C55 C54 118.11(19) . . ?
C56 C55 C59 121.5(2) . . ?
C55 C56 H56 119.3 . . ?
C55 C56 C57 121.48(19) . . ?
C57 C56 H56 119.3 . . ?
C52 C57 C60 121.26(17) . . ?
C56 C57 C52 120.71(19) . . ?
C56 C57 C60 117.98(18) . . ?
C53 C58 H58A 109.5 . . ?
C53 C58 H58B 109.5 . . ?
C53 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C55 C59 H59A 109.5 . . ?
C55 C59 H59B 109.5 . . ?
C55 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 B3 119.97(18) . . ?
C66 C61 C62 117.61(19) . . ?
C66 C61 B3 122.25(18) . . ?
C61 C62 C67 121.33(18) . . ?
C63 C62 C61 120.4(2) . . ?
C63 C62 C67 118.2(2) . . ?
C62 C63 H63 119.1 . . ?
C64 C63 C62 121.8(2) . . ?
C64 C63 H63 119.1 . . ?
C63 C64 C68 121.1(3) . . ?
C65 C64 C63 118.0(2) . . ?
C65 C64 C68 120.9(3) . . ?
C64 C65 H65 119.0 . . ?
C64 C65 C66 122.0(2) . . ?
C66 C65 H65 119.0 . . ?
C61 C66 C69 122.68(19) . . ?
C65 C66 C61 120.0(2) . . ?
C65 C66 C69 117.3(2) . . ?
C62 C67 H67A 109.5 . . ?
C62 C67 H67B 109.5 . . ?
C62 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C64 C68 H68A 109.5 . . ?
C64 C68 H68B 109.5 . . ?
C64 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C66 C69 H69A 109.5 . . ?
C66 C69 H69B 109.5 . . ?
C66 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C2 B1 C6 121.35(16) . . ?
C2 B1 C15 119.30(16) . . ?
C15 B1 C6 119.31(16) . . ?
C25 B2 C29 117.11(16) . . ?
C25 B2 C38 120.13(18) . . ?
C29 B2 C38 122.72(17) . . ?
C48 B3 C52 122.09(17) . . ?
C48 B3 C61 117.29(16) . . ?
C52 B3 C61 120.47(16) . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C71 C70 H70A 109.5 . . ?
C71 C70 H70B 109.5 . . ?
C71 C70 H70C 109.5 . . ?
C70 C71 H71A 111.1 . . ?
C70 C71 H71B 111.1 . . ?
C70 C71 C72 126.4(4) . . ?
C70 C71 C72I 103.3(4) . . ?
H71A C71 H71B 109.1 . . ?
C72I C71 H71A 111.1 . . ?
C72I C71 H71B 111.1 . . ?
C71 C72 H72A 107.1 . . ?
C71 C72 H72B 107.1 . . ?
C71 C72 C73 121.0(5) . . ?
H72A C72 H72B 106.8 . . ?
C73 C72 H72A 107.1 . . ?
C73 C72 H72B 107.1 . . ?
C72 C73 H73A 109.9 . . ?
C72 C73 H73B 109.9 . . ?
C72 C73 C74 109.1(5) . . ?
H73A C73 H73B 108.3 . . ?
C74 C73 H73A 109.9 . . ?
C74 C73 H73B 109.9 . . ?
C73 C74 H74A 109.2 . . ?
C73 C74 H74B 109.2 . . ?
H74A C74 H74B 107.9 . . ?
C75 C74 C73 111.9(5) . . ?
C75 C74 H74A 109.2 . . ?
C75 C74 H74B 109.2 . . ?
C74 C75 H75A 108.0 . . ?
C74 C75 H75B 108.0 . . ?
C74 C75 C76 117.0(5) . . ?
H75A C75 H75B 107.3 . . ?
C76 C75 H75A 108.0 . . ?
C76 C75 H75B 108.0 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C71 C72I H72C 108.2 . . ?
C71 C72I H72D 108.2 . . ?
H72C C72I H72D 107.3 . . ?
C73I C72I C71 116.4(4) . . ?
C73I C72I H72C 108.2 . . ?
C73I C72I H72D 108.2 . . ?
C72I C73I H73C 109.0 . . ?
C72I C73I H73D 109.0 . . ?
H73C C73I H73D 107.8 . . ?
C74I C73I C72I 112.9(5) . . ?
C74I C73I H73C 109.0 . . ?
C74I C73I H73D 109.0 . . ?
C73I C74I H74C 108.7 . . ?
C73I C74I H74D 108.7 . . ?
H74C C74I H74D 107.6 . . ?
C75I C74I C73I 114.4(5) . . ?
C75I C74I H74C 108.7 . . ?
C75I C74I H74D 108.7 . . ?
C74I C75I H75C 109.2 . . ?
C74I C75I H75D 109.2 . . ?
C74I C75I C76I 111.9(6) . . ?
H75C C75I H75D 107.9 . . ?
C76I C75I H75C 109.2 . . ?
C76I C75I H75D 109.2 . . ?
C75I C76I H76D 109.5 . . ?
C75I C76I H76E 109.5 . . ?
C75I C76I H76F 109.5 . . ?
H76D C76I H76E 109.5 . . ?
H76D C76I H76F 109.5 . . ?
H76E C76I H76F 109.5 . . ?
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 Cu2 3.0066(3) 2_666 ?
Cu1 N1 1.8662(16) . ?
Cu1 N6 1.8639(16) . ?
Cu2 N2 1.8632(17) . ?
Cu2 N3 1.8665(17) . ?
Cu3 N4 1.8520(15) . ?
Cu3 N5 1.8575(15) . ?
N1 N2 1.387(2) . ?
N1 C1 1.333(2) . ?
N2 C3 1.346(2) . ?
N3 N4 1.385(2) . ?
N3 C24 1.342(2) . ?
N4 C26 1.338(3) . ?
N5 N6 1.388(2) . ?
N5 C47 1.333(2) . ?
N6 C49 1.335(2) . ?
C1 C2 1.423(2) . ?
C1 C4 1.495(3) . ?
C2 C3 1.418(3) . ?
C2 B1 1.532(3) . ?
C3 C5 1.498(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.415(3) . ?
C6 C11 1.414(3) . ?
C6 B1 1.594(3) . ?
C7 C8 1.396(3) . ?
C7 C12 1.511(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.388(3) . ?
C9 C10 1.388(3) . ?
C9 C13 1.506(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.392(3) . ?
C11 C14 1.515(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.409(2) . ?
C15 C20 1.414(3) . ?
C15 B1 1.583(3) . ?
C16 C17 1.397(2) . ?
C16 C21 1.515(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.385(3) . ?
C18 C19 1.392(3) . ?
C18 C22 1.507(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.387(2) . ?
C20 C23 1.509(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.409(3) . ?
C24 C27 1.499(3) . ?
C25 C26 1.415(2) . ?
C25 B2 1.540(3) . ?
C26 C28 1.494(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.412(3) . ?
C29 C34 1.419(3) . ?
C29 B2 1.580(3) . ?
C30 C31 1.393(3) . ?
C30 C35 1.508(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.380(3) . ?
C32 C33 1.397(3) . ?
C32 C36 1.510(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.386(3) . ?
C34 C37 1.517(3) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.408(3) . ?
C38 C43 1.412(3) . ?
C38 B2 1.586(3) . ?
C39 C40 1.394(3) . ?
C39 C44 1.520(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.387(3) . ?
C41 C42 1.384(3) . ?
C41 C45 1.507(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.397(3) . ?
C43 C46 1.503(3) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.413(2) . ?
C47 C50 1.496(3) . ?
C48 C49 1.417(2) . ?
C48 B3 1.539(3) . ?
C49 C51 1.496(3) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.411(3) . ?
C52 C57 1.414(3) . ?
C52 B3 1.582(3) . ?
C53 C54 1.397(3) . ?
C53 C58 1.521(3) . ?
C54 H54 0.9500 . ?
C54 C55 1.391(3) . ?
C55 C56 1.387(3) . ?
C55 C59 1.510(3) . ?
C56 H56 0.9500 . ?
C56 C57 1.395(3) . ?
C57 C60 1.513(3) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.413(3) . ?
C61 C66 1.406(3) . ?
C61 B3 1.595(3) . ?
C62 C63 1.398(3) . ?
C62 C67 1.506(3) . ?
C63 H63 0.9500 . ?
C63 C64 1.379(4) . ?
C64 C65 1.379(4) . ?
C64 C68 1.520(3) . ?
C65 H65 0.9500 . ?
C65 C66 1.405(3) . ?
C66 C69 1.508(3) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C70 C71 1.485(4) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.496(4) . ?
C71 C72I 1.525(4) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C73 1.509(5) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.527(4) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C75 1.513(5) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.514(5) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C72I H72C 0.9900 . ?
C72I H72D 0.9900 . ?
C72I C73I 1.519(4) . ?
C73I H73C 0.9900 . ?
C73I H73D 0.9900 . ?
C73I C74I 1.511(5) . ?
C74I H74C 0.9900 . ?
C74I H74D 0.9900 . ?
C74I C75I 1.505(5) . ?
C75I H75C 0.9900 . ?
C75I H75D 0.9900 . ?
C75I C76I 1.510(5) . ?
C76I H76D 0.9800 . ?
C76I H76E 0.9800 . ?
C76I H76F 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 Cu2 N2 N1 102.94(13) 2_666 . . . ?
Cu1 Cu2 N2 C3 -92.55(17) 2_666 . . . ?
Cu1 Cu2 N3 N4 -113.85(13) 2_666 . . . ?
Cu1 Cu2 N3 C24 94.91(19) 2_666 . . . ?
Cu1 N1 N2 Cu2 -5.7(2) . . . . ?
Cu1 N1 N2 C3 -173.09(12) . . . . ?
Cu1 N1 C1 C2 173.35(13) . . . . ?
Cu1 N1 C1 C4 -3.4(3) . . . . ?
Cu1 N6 C49 C48 -173.77(15) . . . . ?
Cu1 N6 C49 C51 7.3(3) . . . . ?
Cu2 Cu1 N1 N2 -54.61(13) 2_666 . . . ?
Cu2 Cu1 N1 C1 131.86(17) 2_666 . . . ?
Cu2 Cu1 N6 N5 63.65(12) 2_666 . . . ?
Cu2 Cu1 N6 C49 -124.06(19) 2_666 . . . ?
Cu2 N2 C3 C2 -168.34(13) . . . . ?
Cu2 N2 C3 C5 11.4(3) . . . . ?
Cu2 N3 N4 Cu3 21.34(17) . . . . ?
Cu2 N3 N4 C26 -155.61(13) . . . . ?
Cu2 N3 C24 C25 150.44(15) . . . . ?
Cu2 N3 C24 C27 -24.3(3) . . . . ?
Cu3 N4 C26 C25 -179.46(14) . . . . ?
Cu3 N4 C26 C28 0.3(3) . . . . ?
Cu3 N5 N6 Cu1 5.97(19) . . . . ?
Cu3 N5 N6 C49 -168.49(13) . . . . ?
Cu3 N5 C47 C48 167.39(14) . . . . ?
Cu3 N5 C47 C50 -9.4(3) . . . . ?
N1 N2 C3 C2 -2.1(2) . . . . ?
N1 N2 C3 C5 177.60(16) . . . . ?
N1 C1 C2 C3 -0.5(2) . . . . ?
N1 C1 C2 B1 179.35(18) . . . . ?
N2 Cu2 N3 N4 76.4(3) . . . . ?
N2 Cu2 N3 C24 -74.9(3) . . . . ?
N2 N1 C1 C2 -0.8(2) . . . . ?
N2 N1 C1 C4 -177.55(16) . . . . ?
N3 Cu2 N2 N1 -88.5(3) . . . . ?
N3 Cu2 N2 C3 76.1(3) . . . . ?
N3 N4 C26 C25 -3.0(2) . . . . ?
N3 N4 C26 C28 176.72(16) . . . . ?
N3 C24 C25 C26 0.2(2) . . . . ?
N3 C24 C25 B2 -169.93(18) . . . . ?
N4 N3 C24 C25 -2.0(2) . . . . ?
N4 N3 C24 C27 -176.73(17) . . . . ?
N5 N6 C49 C48 -1.1(2) . . . . ?
N5 N6 C49 C51 180.00(17) . . . . ?
N5 C47 C48 C49 0.8(2) . . . . ?
N5 C47 C48 B3 -175.01(18) . . . . ?
N6 N5 C47 C48 -1.5(2) . . . . ?
N6 N5 C47 C50 -178.31(18) . . . . ?
C1 N1 N2 Cu2 169.12(13) . . . . ?
C1 N1 N2 C3 1.8(2) . . . . ?
C1 C2 C3 N2 1.6(2) . . . . ?
C1 C2 C3 C5 -178.1(2) . . . . ?
C1 C2 B1 C6 -22.2(3) . . . . ?
C1 C2 B1 C15 160.09(19) . . . . ?
C3 C2 B1 C6 157.59(19) . . . . ?
C3 C2 B1 C15 -20.2(3) . . . . ?
C4 C1 C2 C3 175.93(19) . . . . ?
C4 C1 C2 B1 -4.3(3) . . . . ?
C6 C7 C8 C9 -0.5(3) . . . . ?
C7 C6 C11 C10 1.9(3) . . . . ?
C7 C6 C11 C14 -179.71(18) . . . . ?
C7 C6 B1 C2 -53.8(3) . . . . ?
C7 C6 B1 C15 124.0(2) . . . . ?
C7 C8 C9 C10 1.1(3) . . . . ?
C7 C8 C9 C13 -179.1(2) . . . . ?
C8 C9 C10 C11 -0.2(3) . . . . ?
C9 C10 C11 C6 -1.3(3) . . . . ?
C9 C10 C11 C14 -179.8(2) . . . . ?
C11 C6 C7 C8 -1.0(3) . . . . ?
C11 C6 C7 C12 177.28(18) . . . . ?
C11 C6 B1 C2 128.4(2) . . . . ?
C11 C6 B1 C15 -53.9(3) . . . . ?
C12 C7 C8 C9 -178.9(2) . . . . ?
C13 C9 C10 C11 180.0(2) . . . . ?
C15 C16 C17 C18 -2.3(3) . . . . ?
C16 C15 C20 C19 1.4(3) . . . . ?
C16 C15 C20 C23 178.54(17) . . . . ?
C16 C15 B1 C2 -65.5(3) . . . . ?
C16 C15 B1 C6 116.7(2) . . . . ?
C16 C17 C18 C19 2.3(3) . . . . ?
C16 C17 C18 C22 -177.06(19) . . . . ?
C17 C18 C19 C20 -0.5(3) . . . . ?
C18 C19 C20 C15 -1.4(3) . . . . ?
C18 C19 C20 C23 -178.57(17) . . . . ?
C20 C15 C16 C17 0.4(3) . . . . ?
C20 C15 C16 C21 179.71(18) . . . . ?
C20 C15 B1 C2 112.8(2) . . . . ?
C20 C15 B1 C6 -64.9(2) . . . . ?
C21 C16 C17 C18 178.32(19) . . . . ?
C22 C18 C19 C20 178.90(18) . . . . ?
C24 N3 N4 Cu3 -179.96(13) . . . . ?
C24 N3 N4 C26 3.1(2) . . . . ?
C24 C25 C26 N4 1.7(2) . . . . ?
C24 C25 C26 C28 -177.96(19) . . . . ?
C24 C25 B2 C29 137.6(2) . . . . ?
C24 C25 B2 C38 -40.1(3) . . . . ?
C26 C25 B2 C29 -30.3(3) . . . . ?
C26 C25 B2 C38 151.93(19) . . . . ?
C27 C24 C25 C26 174.4(2) . . . . ?
C27 C24 C25 B2 4.2(3) . . . . ?
C29 C30 C31 C32 -0.5(3) . . . . ?
C30 C29 C34 C33 1.2(3) . . . . ?
C30 C29 C34 C37 -178.76(18) . . . . ?
C30 C29 B2 C25 125.9(2) . . . . ?
C30 C29 B2 C38 -56.5(3) . . . . ?
C30 C31 C32 C33 0.2(3) . . . . ?
C30 C31 C32 C36 179.9(2) . . . . ?
C31 C32 C33 C34 0.8(3) . . . . ?
C32 C33 C34 C29 -1.5(3) . . . . ?
C32 C33 C34 C37 178.4(2) . . . . ?
C34 C29 C30 C31 -0.2(3) . . . . ?
C34 C29 C30 C35 175.75(19) . . . . ?
C34 C29 B2 C25 -51.8(2) . . . . ?
C34 C29 B2 C38 125.9(2) . . . . ?
C35 C30 C31 C32 -176.6(2) . . . . ?
C36 C32 C33 C34 -178.9(2) . . . . ?
C38 C39 C40 C41 -1.0(4) . . . . ?
C39 C38 C43 C42 0.1(3) . . . . ?
C39 C38 C43 C46 178.12(19) . . . . ?
C39 C38 B2 C25 -61.4(3) . . . . ?
C39 C38 B2 C29 121.0(2) . . . . ?
C39 C40 C41 C42 0.4(3) . . . . ?
C39 C40 C41 C45 178.7(2) . . . . ?
C40 C41 C42 C43 0.5(3) . . . . ?
C41 C42 C43 C38 -0.8(3) . . . . ?
C41 C42 C43 C46 -178.81(18) . . . . ?
C43 C38 C39 C40 0.7(3) . . . . ?
C43 C38 C39 C44 178.4(2) . . . . ?
C43 C38 B2 C25 118.0(2) . . . . ?
C43 C38 B2 C29 -59.6(3) . . . . ?
C44 C39 C40 C41 -178.8(2) . . . . ?
C45 C41 C42 C43 -177.83(19) . . . . ?
C47 N5 N6 Cu1 176.09(13) . . . . ?
C47 N5 N6 C49 1.6(2) . . . . ?
C47 C48 C49 N6 0.2(2) . . . . ?
C47 C48 C49 C51 179.0(2) . . . . ?
C47 C48 B3 C52 153.40(19) . . . . ?
C47 C48 B3 C61 -22.4(3) . . . . ?
C49 C48 B3 C52 -21.3(3) . . . . ?
C49 C48 B3 C61 162.89(19) . . . . ?
C50 C47 C48 C49 177.1(2) . . . . ?
C50 C47 C48 B3 1.2(4) . . . . ?
C52 C53 C54 C55 -2.7(3) . . . . ?
C53 C52 C57 C56 -2.0(3) . . . . ?
C53 C52 C57 C60 175.26(18) . . . . ?
C53 C52 B3 C48 -58.0(3) . . . . ?
C53 C52 B3 C61 117.7(2) . . . . ?
C53 C54 C55 C56 0.0(3) . . . . ?
C53 C54 C55 C59 -179.89(19) . . . . ?
C54 C55 C56 C57 1.6(3) . . . . ?
C55 C56 C57 C52 -0.6(3) . . . . ?
C55 C56 C57 C60 -177.99(18) . . . . ?
C57 C52 C53 C54 3.6(3) . . . . ?
C57 C52 C53 C58 -177.12(18) . . . . ?
C57 C52 B3 C48 125.62(19) . . . . ?
C57 C52 B3 C61 -58.7(2) . . . . ?
C58 C53 C54 C55 178.00(19) . . . . ?
C59 C55 C56 C57 -178.45(19) . . . . ?
C61 C62 C63 C64 -3.0(3) . . . . ?
C62 C61 C66 C65 1.1(3) . . . . ?
C62 C61 C66 C69 -178.99(18) . . . . ?
C62 C61 B3 C48 109.5(2) . . . . ?
C62 C61 B3 C52 -66.3(2) . . . . ?
C62 C63 C64 C65 0.7(3) . . . . ?
C62 C63 C64 C68 -179.2(2) . . . . ?
C63 C64 C65 C66 2.5(3) . . . . ?
C64 C65 C66 C61 -3.5(3) . . . . ?
C64 C65 C66 C69 176.6(2) . . . . ?
C66 C61 C62 C63 2.0(3) . . . . ?
C66 C61 C62 C67 179.38(19) . . . . ?
C66 C61 B3 C48 -65.6(2) . . . . ?
C66 C61 B3 C52 118.5(2) . . . . ?
C67 C62 C63 C64 179.5(2) . . . . ?
C68 C64 C65 C66 -177.6(2) . . . . ?
B1 C2 C3 N2 -178.24(18) . . . . ?
B1 C2 C3 C5 2.1(3) . . . . ?
B1 C6 C7 C8 -178.97(18) . . . . ?
B1 C6 C7 C12 -0.7(3) . . . . ?
B1 C6 C11 C10 179.81(18) . . . . ?
B1 C6 C11 C14 -1.8(3) . . . . ?
B1 C15 C16 C17 178.77(18) . . . . ?
B1 C15 C16 C21 -1.9(3) . . . . ?
B1 C15 C20 C19 -177.01(17) . . . . ?
B1 C15 C20 C23 0.1(3) . . . . ?
B2 C25 C26 N4 172.10(18) . . . . ?
B2 C25 C26 C28 -7.6(3) . . . . ?
B2 C29 C30 C31 -177.94(18) . . . . ?
B2 C29 C30 C35 -2.0(3) . . . . ?
B2 C29 C34 C33 178.97(18) . . . . ?
B2 C29 C34 C37 -1.0(3) . . . . ?
B2 C38 C39 C40 -179.9(2) . . . . ?
B2 C38 C39 C44 -2.2(4) . . . . ?
B2 C38 C43 C42 -179.25(18) . . . . ?
B2 C38 C43 C46 -1.3(3) . . . . ?
B3 C48 C49 N6 175.85(19) . . . . ?
B3 C48 C49 C51 -5.4(3) . . . . ?
B3 C52 C53 C54 -172.88(18) . . . . ?
B3 C52 C53 C58 6.4(3) . . . . ?
B3 C52 C57 C56 174.50(17) . . . . ?
B3 C52 C57 C60 -8.2(3) . . . . ?
B3 C61 C62 C63 -173.39(18) . . . . ?
B3 C61 C62 C67 4.0(3) . . . . ?
B3 C61 C66 C65 176.38(18) . . . . ?
B3 C61 C66 C69 -3.7(3) . . . . ?
C70 C71 C72 C73 -39.2(8) . . . . ?
C70 C71 C72I C73I -62.1(7) . . . . ?
C71 C72 C73 C74 -66.5(7) . . . . ?
C71 C72I C73I C74I -58.6(9) . . . . ?
C72 C73 C74 C75 -165.0(5) . . . . ?
C73 C74 C75 C76 -58.2(8) . . . . ?
C72I C73I C74I C75I 173.4(6) . . . . ?
C73I C74I C75I C76I 174.9(7) . . . . ?
