#------------------------------------------------------------------------------
#$Date: 2023-11-06 08:58:02 +0200 (Mon, 06 Nov 2023) $
#$Revision: 287314 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/99/1569981.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_1569981
loop_
_publ_author_name
'Carsch, Kurtis M.'
'North, Sasha C.'
'DiMucci, Ida M.'
'Iliescu, Andrei'
'Vojáčková, Petra'
'Khazanov, Thomas'
'Zheng, Shao-Liang'
'Cundari, Thomas R.'
'Lancaster, Kyle M.'
'Betley, Theodore A.'
_publ_section_title
;
 Nitrene transfer from a sterically confined copper nitrenoid dipyrrin
 complex.
;
_journal_issue                   39
_journal_name_full               'Chemical science'
_journal_page_first              10847
_journal_page_last               10860
_journal_paper_doi               10.1039/d3sc03641c
_journal_volume                  14
_journal_year                    2023
_chemical_formula_sum            'C83 H116 Cu F6 N5 O2'
_chemical_formula_weight         1393.34
_chemical_melting_point          ?
_chemical_name_common            (EMind)LCu(N3Ad)
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-04-29 deposited with the CCDC.	2023-09-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.954(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.531(3)
_cell_length_b                   28.389(9)
_cell_length_c                   26.123(13)
_cell_measurement_reflns_used    9453
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.160
_cell_measurement_theta_min      2.24
_cell_volume                     7715(5)
_computing_cell_refinement       'SAINT 8.37A (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 v2017.3.0 (Bruker-AXS, 2017)'
_computing_data_reduction        'SAINT 8.37A (Bruker-AXS, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick, 2015)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1095
_diffrn_reflns_av_unetI/netI     0.0661
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_number            13598
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.160
_diffrn_reflns_theta_max         25.160
_diffrn_reflns_theta_min         2.292
_diffrn_source                   'I\mS microfocus tube'
_exptl_absorpt_coefficient_mu    0.346
_exptl_absorpt_correction_T_max  0.8012
_exptl_absorpt_correction_T_min  0.5524
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   twinabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_description       plate
_exptl_crystal_F_000             2992
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.190
_refine_diff_density_min         -0.654
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1125
_refine_ls_number_reflns         13598
_refine_ls_number_restraints     1189
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.1594
_refine_ls_R_factor_gt           0.1095
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0452P)²+70.1708P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2432
_refine_ls_wR_factor_ref         0.2643
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9453
_reflns_number_total             13598
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc03641c2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 1569981--1569982.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1569981
_shelx_shelxl_version_number     2014/7
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.74401(7) 0.81913(3) 0.70334(3) 0.0242(2) Uani 1 1 d D . . . .
N1 N 0.7997(5) 0.81199(16) 0.77720(19) 0.0229(11) Uani 1 1 d . . . . .
N2 N 0.7552(5) 0.88837(17) 0.69936(19) 0.0225(11) Uani 1 1 d . . . . .
C1 C 0.8120(7) 0.8977(2) 0.7933(2) 0.0296(15) Uani 1 1 d D . . . .
C2 C 0.8209(7) 0.8506(2) 0.8101(2) 0.0296(15) Uani 1 1 d . . . . .
C3 C 0.8497(7) 0.8340(2) 0.8620(2) 0.0328(16) Uani 1 1 d . . . . .
H3 H 0.8679 0.8529 0.8923 0.039 Uiso 1 1 calc R U . . .
C4 C 0.8464(7) 0.7863(2) 0.8605(2) 0.0314(15) Uani 1 1 d . . . . .
H4 H 0.8633 0.7655 0.8893 0.038 Uiso 1 1 calc R U . . .
C5 C 0.8132(6) 0.7735(2) 0.8081(2) 0.0250(14) Uani 1 1 d . . . . .
C6 C 0.7833(6) 0.9157(2) 0.7437(2) 0.0266(14) Uani 1 1 d . . . . .
C7 C 0.7791(6) 0.9641(2) 0.7288(3) 0.0299(15) Uani 1 1 d . . . . .
H7 H 0.7956 0.9904 0.7514 0.036 Uiso 1 1 calc R U . . .
C8 C 0.7473(6) 0.9655(2) 0.6766(3) 0.0263(14) Uani 1 1 d . . . . .
H8 H 0.7364 0.9929 0.6555 0.032 Uiso 1 1 calc R U . . .
C9 C 0.7332(5) 0.9178(2) 0.6594(2) 0.0215(13) Uani 1 1 d . . . . .
C10 C 0.8469(7) 0.9336(3) 0.8371(4) 0.034(2) Uani 0.693(7) 1 d DG U P A 1
C11 C 0.9730(7) 0.9452(3) 0.8573(3) 0.039(2) Uani 0.693(7) 1 d G U P A 1
H11 H 1.0421 0.9307 0.8438 0.047 Uiso 0.693(7) 1 calc R U P A 1
C12 C 0.9980(7) 0.9779(3) 0.8972(3) 0.047(2) Uani 0.693(7) 1 d DG U P A 1
C13 C 0.8969(9) 0.9990(3) 0.9170(3) 0.047(2) Uani 0.693(7) 1 d DG U P A 1
H13 H 0.9139 1.0213 0.9443 0.057 Uiso 0.693(7) 1 calc R U P A 1
C14 C 0.7707(8) 0.9875(3) 0.8968(3) 0.049(2) Uani 0.693(7) 1 d DG U P A 1
C15 C 0.7457(6) 0.9548(3) 0.8569(3) 0.039(2) Uani 0.693(7) 1 d G U P A 1
H15 H 0.6595 0.9469 0.8431 0.047 Uiso 0.693(7) 1 calc R U P A 1
C16 C 1.1322(14) 0.9910(4) 0.9177(4) 0.066(3) Uani 0.693(7) 1 d D U P A 1
F1 F 1.2045(10) 0.9536(3) 0.9304(4) 0.098(3) Uani 0.693(7) 1 d D U P A 1
F2 F 1.1417(10) 1.0191(3) 0.9591(3) 0.084(3) Uani 0.693(7) 1 d D U P A 1
F3 F 1.1869(10) 1.0150(3) 0.8824(3) 0.084(3) Uani 0.693(7) 1 d D U P A 1
C17 C 0.6651(14) 1.0096(4) 0.9173(4) 0.072(3) Uani 0.693(7) 1 d D U P A 1
F4 F 0.6260(10) 0.9871(3) 0.9554(4) 0.103(3) Uani 0.693(7) 1 d D U P A 1
F5 F 0.5604(12) 1.0157(4) 0.8830(4) 0.128(4) Uani 0.693(7) 1 d D U P A 1
F6 F 0.6891(10) 1.0525(3) 0.9357(4) 0.104(3) Uani 0.693(7) 1 d D U P A 1
C10A C 0.806(2) 0.9344(9) 0.8360(9) 0.040(4) Uani 0.307(7) 1 d DG U P A 2
C11A C 0.9244(17) 0.9500(8) 0.8610(9) 0.044(4) Uani 0.307(7) 1 d G U P A 2
H11A H 1.0012 0.9390 0.8502 0.053 Uiso 0.307(7) 1 calc R U P A 2
C12A C 0.9308(17) 0.9818(7) 0.9019(8) 0.052(3) Uani 0.307(7) 1 d DG U P A 2
C13A C 0.818(2) 0.9979(7) 0.9177(7) 0.059(4) Uani 0.307(7) 1 d DG U P A 2
H13A H 0.8228 1.0195 0.9456 0.071 Uiso 0.307(7) 1 calc R U P A 2
C14A C 0.6998(17) 0.9823(7) 0.8927(8) 0.062(4) Uani 0.307(7) 1 d DG U P A 2
C15A C 0.6934(16) 0.9505(9) 0.8518(9) 0.050(4) Uani 0.307(7) 1 d G U P A 2
H15A H 0.6123 0.9399 0.8347 0.060 Uiso 0.307(7) 1 calc R U P A 2
C16A C 1.057(2) 0.9960(6) 0.9291(7) 0.066(4) Uani 0.307(7) 1 d D U P A 2
F1A F 1.122(2) 0.9614(5) 0.9563(6) 0.078(5) Uani 0.307(7) 1 d D U P A 2
F2A F 1.051(2) 1.0319(5) 0.9618(6) 0.074(5) Uani 0.307(7) 1 d D U P A 2
F3A F 1.130(2) 1.0111(8) 0.8948(7) 0.086(5) Uani 0.307(7) 1 d D U P A 2
C17A C 0.583(2) 1.0004(7) 0.9084(8) 0.085(4) Uani 0.307(7) 1 d D U P A 2
F4A F 0.596(3) 1.0247(8) 0.9511(7) 0.118(6) Uani 0.307(7) 1 d D U P A 2
F5A F 0.498(2) 0.9692(6) 0.9112(8) 0.101(5) Uani 0.307(7) 1 d D U P A 2
F6A F 0.528(3) 1.0305(8) 0.8731(8) 0.116(6) Uani 0.307(7) 1 d D U P A 2
C18 C 0.7944(6) 0.7243(2) 0.7876(2) 0.0222(13) Uani 1 1 d . . . . .
C19 C 0.6761(5) 0.7012(2) 0.7868(2) 0.0219(13) Uani 1 1 d . . . . .
C20 C 0.6609(6) 0.6547(2) 0.7707(2) 0.0244(13) Uani 1 1 d . . . . .
C21 C 0.7606(6) 0.6296(2) 0.7549(3) 0.0304(15) Uani 1 1 d . . . . .
H21 H 0.7493 0.5978 0.7439 0.037 Uiso 1 1 calc R U . . .
C22 C 0.8776(6) 0.6522(2) 0.7555(2) 0.0242(13) Uani 1 1 d . . . . .
C23 C 0.8964(6) 0.6988(2) 0.7720(2) 0.0232(13) Uani 1 1 d . . . . .
C24 C 0.5515(6) 0.7203(2) 0.8034(3) 0.0308(15) Uani 1 1 d . . . . .
C25 C 0.4561(6) 0.6805(2) 0.7853(3) 0.0386(17) Uani 1 1 d . . . . .
H25A H 0.4019 0.6743 0.8123 0.046 Uiso 1 1 calc R U . . .
H25B H 0.3991 0.6903 0.7533 0.046 Uiso 1 1 calc R U . . .
C26 C 0.5276(6) 0.6352(2) 0.7747(3) 0.0328(16) Uani 1 1 d . . . . .
C27 C 0.5062(7) 0.7663(3) 0.7761(4) 0.058(3) Uani 1 1 d . . . . .
H27A H 0.5662 0.7916 0.7887 0.087 Uiso 1 1 calc R U . . .
H27B H 0.4203 0.7741 0.7835 0.087 Uiso 1 1 calc R U . . .
H27C H 0.5030 0.7626 0.7387 0.087 Uiso 1 1 calc R U . . .
C28 C 0.5646(7) 0.7256(3) 0.8621(3) 0.055(2) Uani 1 1 d . . . . .
H28A H 0.6026 0.6968 0.8787 0.082 Uiso 1 1 calc R U . . .
H28B H 0.4795 0.7307 0.8718 0.082 Uiso 1 1 calc R U . . .
H28C H 0.6200 0.7525 0.8733 0.082 Uiso 1 1 calc R U . . .
C29 C 0.4660(7) 0.6100(3) 0.7249(3) 0.0436(19) Uani 1 1 d . . . . .
H29A H 0.5131 0.5802 0.7220 0.052 Uiso 1 1 calc R U . . .
H29B H 0.3766 0.6017 0.7286 0.052 Uiso 1 1 calc R U . . .
C30 C 0.4630(8) 0.6366(3) 0.6760(3) 0.062(2) Uani 1 1 d . . . . .
H30A H 0.4152 0.6660 0.6779 0.093 Uiso 1 1 calc R U . . .
H30B H 0.4206 0.6176 0.6469 0.093 Uiso 1 1 calc R U . . .
H30C H 0.5510 0.6438 0.6707 0.093 Uiso 1 1 calc R U . . .
C31 C 0.5404(6) 0.5997(2) 0.8208(3) 0.0365(17) Uani 1 1 d . . . . .
H31A H 0.5994 0.5741 0.8140 0.044 Uiso 1 1 calc R U . . .
H31B H 0.5802 0.6162 0.8527 0.044 Uiso 1 1 calc R U . . .
C32 C 0.4154(7) 0.5780(3) 0.8305(3) 0.0441(19) Uani 1 1 d . . . . .
H32A H 0.4311 0.5582 0.8616 0.066 Uiso 1 1 calc R U . . .
H32B H 0.3795 0.5586 0.8007 0.066 Uiso 1 1 calc R U . . .
H32C H 0.3544 0.6030 0.8356 0.066 Uiso 1 1 calc R U . . .
C33 C 1.0315(6) 0.7154(2) 0.7685(3) 0.0280(14) Uani 1 1 d . . . . .
C34 C 1.1004(6) 0.6681(2) 0.7576(3) 0.0343(16) Uani 1 1 d . . . . .
H34A H 1.1540 0.6732 0.7301 0.041 Uiso 1 1 calc R U . . .
H34B H 1.1572 0.6577 0.7893 0.041 Uiso 1 1 calc R U . . .
C35 C 0.9971(6) 0.6298(2) 0.7401(3) 0.0276(14) Uani 1 1 d . . . . .
C36 C 1.0310(7) 0.7497(3) 0.7231(3) 0.047(2) Uani 1 1 d . . . . .
H36A H 0.9881 0.7349 0.6911 0.071 Uiso 1 1 calc R U . . .
H36B H 1.1196 0.7576 0.7194 0.071 Uiso 1 1 calc R U . . .
H36C H 0.9848 0.7785 0.7298 0.071 Uiso 1 1 calc R U . . .
C37 C 1.1011(7) 0.7384(3) 0.8175(3) 0.049(2) Uani 1 1 d . . . . .
H37A H 1.0607 0.7688 0.8227 0.074 Uiso 1 1 calc R U . . .
H37B H 1.1914 0.7435 0.8141 0.074 Uiso 1 1 calc R U . . .
H37C H 1.0960 0.7179 0.8473 0.074 Uiso 1 1 calc R U . . .
C38 C 0.9767(7) 0.6234(3) 0.6808(3) 0.0415(18) Uani 1 1 d . . . . .
H38A H 0.9601 0.6547 0.6644 0.050 Uiso 1 1 calc R U . . .
H38B H 0.8990 0.6039 0.6706 0.050 Uiso 1 1 calc R U . . .
C39 C 1.0909(8) 0.6001(3) 0.6592(3) 0.056(2) Uani 1 1 d . . . . .
H39A H 1.1696 0.6182 0.6706 0.084 Uiso 1 1 calc R U . . .
H39B H 1.0730 0.5998 0.6213 0.084 Uiso 1 1 calc R U . . .
H39C H 1.1023 0.5677 0.6721 0.084 Uiso 1 1 calc R U . . .
C40 C 1.0331(7) 0.5824(3) 0.7666(3) 0.0410(18) Uani 1 1 d . . . . .
H40A H 0.9750 0.5579 0.7493 0.049 Uiso 1 1 calc R U . . .
H40B H 1.1217 0.5742 0.7616 0.049 Uiso 1 1 calc R U . . .
C41 C 1.0265(7) 0.5813(3) 0.8239(3) 0.048(2) Uani 1 1 d . . . . .
H41A H 1.0831 0.6056 0.8416 0.072 Uiso 1 1 calc R U . . .
H41B H 1.0540 0.5503 0.8379 0.072 Uiso 1 1 calc R U . . .
H41C H 0.9379 0.5872 0.8294 0.072 Uiso 1 1 calc R U . . .
C42 C 0.6998(5) 0.90348(19) 0.6035(2) 0.0186(12) Uani 1 1 d . . . . .
C43 C 0.5707(5) 0.9020(2) 0.5794(2) 0.0226(13) Uani 1 1 d . . . . .
C44 C 0.5420(5) 0.8934(2) 0.5263(2) 0.0241(13) Uani 1 1 d . . . . .
C45 C 0.6373(6) 0.8847(2) 0.4968(2) 0.0245(14) Uani 1 1 d . . . . .
H45 H 0.6161 0.8794 0.4606 0.029 Uiso 1 1 calc R U . . .
C46 C 0.7646(5) 0.8839(2) 0.5208(2) 0.0236(13) Uani 1 1 d . . . . .
C47 C 0.7961(5) 0.8935(2) 0.5733(2) 0.0198(12) Uani 1 1 d . . . . .
C48 C 0.4487(6) 0.9094(2) 0.6027(2) 0.0275(14) Uani 1 1 d . . . . .
C49 C 0.3421(6) 0.8974(2) 0.5567(3) 0.0298(15) Uani 1 1 d . . . . .
H49A H 0.3078 0.8654 0.5612 0.036 Uiso 1 1 calc R U . . .
H49B H 0.2705 0.9202 0.5552 0.036 Uiso 1 1 calc R U . . .
C50 C 0.4008(6) 0.8996(2) 0.5062(2) 0.0260(14) Uani 1 1 d . . . . .
C51 C 0.4385(6) 0.8766(3) 0.6483(3) 0.0375(17) Uani 1 1 d . . . . .
H51A H 0.4587 0.8443 0.6391 0.056 Uiso 1 1 calc R U . . .
H51B H 0.3509 0.8778 0.6566 0.056 Uiso 1 1 calc R U . . .
H51C H 0.4994 0.8868 0.6786 0.056 Uiso 1 1 calc R U . . .
C52 C 0.4341(6) 0.9608(3) 0.6210(3) 0.0374(17) Uani 1 1 d . . . . .
H52A H 0.5058 0.9685 0.6483 0.056 Uiso 1 1 calc R U . . .
H52B H 0.3528 0.9641 0.6345 0.056 Uiso 1 1 calc R U . . .
H52C H 0.4345 0.9823 0.5917 0.056 Uiso 1 1 calc R U . . .
C53 C 0.3470(6) 0.8616(2) 0.4659(3) 0.0325(15) Uani 1 1 d . . . . .
H53A H 0.2527 0.8658 0.4577 0.039 Uiso 1 1 calc R U . . .
H53B H 0.3830 0.8675 0.4337 0.039 Uiso 1 1 calc R U . . .
C54 C 0.3746(7) 0.8104(2) 0.4821(3) 0.0400(18) Uani 1 1 d . . . . .
H54A H 0.3355 0.8034 0.5130 0.060 Uiso 1 1 calc R U . . .
H54B H 0.4677 0.8055 0.4900 0.060 Uiso 1 1 calc R U . . .
H54C H 0.3383 0.7894 0.4538 0.060 Uiso 1 1 calc R U . . .
C55 C 0.3829(6) 0.9489(2) 0.4803(2) 0.0267(14) Uani 1 1 d . . . . .
H55A H 0.4144 0.9730 0.5066 0.032 Uiso 1 1 calc R U . . .
H55B H 0.4381 0.9506 0.4529 0.032 Uiso 1 1 calc R U . . .
C56 C 0.2458(6) 0.9620(3) 0.4561(3) 0.0353(16) Uani 1 1 d . . . . .
H56A H 0.1880 0.9574 0.4817 0.053 Uiso 1 1 calc R U . . .
H56B H 0.2183 0.9419 0.4259 0.053 Uiso 1 1 calc R U . . .
H56C H 0.2433 0.9950 0.4452 0.053 Uiso 1 1 calc R U . . .
C57 C 0.9416(5) 0.8911(2) 0.5907(2) 0.0243(13) Uani 1 1 d . . . . .
C58 C 0.9902(6) 0.8889(2) 0.5374(2) 0.0287(14) Uani 1 1 d . . . . .
H58A H 1.0221 0.9203 0.5288 0.034 Uiso 1 1 calc R U . . .
H58B H 1.0623 0.8663 0.5393 0.034 Uiso 1 1 calc R U . . .
C59 C 0.8811(6) 0.8736(2) 0.4950(2) 0.0249(14) Uani 1 1 d . . . . .
C60 C 0.9793(6) 0.8466(3) 0.6229(3) 0.0356(16) Uani 1 1 d . . . . .
H60A H 0.9528 0.8499 0.6571 0.053 Uiso 1 1 calc R U . . .
H60B H 1.0727 0.8423 0.6271 0.053 Uiso 1 1 calc R U . . .
H60C H 0.9366 0.8191 0.6051 0.053 Uiso 1 1 calc R U . . .
C61 C 0.9997(6) 0.9343(2) 0.6209(3) 0.0328(16) Uani 1 1 d . . . . .
H61A H 0.9644 0.9630 0.6033 0.049 Uiso 1 1 calc R U . . .
H61B H 1.0933 0.9340 0.6225 0.049 Uiso 1 1 calc R U . . .
H61C H 0.9784 0.9336 0.6561 0.049 Uiso 1 1 calc R U . . .
C62 C 0.8853(6) 0.8193(2) 0.4853(3) 0.0322(15) Uani 1 1 d . . . . .
H62A H 0.8848 0.8029 0.5187 0.039 Uiso 1 1 calc R U . . .
H62B H 0.8060 0.8101 0.4619 0.039 Uiso 1 1 calc R U . . .
C63 C 1.0005(7) 0.8022(3) 0.4620(3) 0.051(2) Uani 1 1 d . . . . .
H63A H 1.0798 0.8122 0.4840 0.076 Uiso 1 1 calc R U . . .
H63B H 0.9973 0.8156 0.4272 0.076 Uiso 1 1 calc R U . . .
H63C H 0.9985 0.7677 0.4596 0.076 Uiso 1 1 calc R U . . .
C64 C 0.8802(6) 0.9000(3) 0.4439(3) 0.0359(16) Uani 1 1 d . . . . .
H64A H 0.9656 0.8961 0.4331 0.043 Uiso 1 1 calc R U . . .
H64B H 0.8164 0.8847 0.4172 0.043 Uiso 1 1 calc R U . . .
C65 C 0.8500(7) 0.9521(3) 0.4442(3) 0.0420(18) Uani 1 1 d . . . . .
H65A H 0.9121 0.9679 0.4705 0.063 Uiso 1 1 calc R U . . .
H65B H 0.7630 0.9567 0.4522 0.063 Uiso 1 1 calc R U . . .
H65C H 0.8555 0.9655 0.4100 0.063 Uiso 1 1 calc R U . . .
N3 N 0.6889(7) 0.7843(3) 0.6440(3) 0.0350(16) Uani 0.872(5) 1 d D . P B 1
N4 N 0.6788(6) 0.7715(2) 0.6026(3) 0.0318(15) Uani 0.872(5) 1 d D . P B 1
N5 N 0.6661(7) 0.7628(2) 0.5559(3) 0.0371(16) Uani 0.872(5) 1 d D . P B 1
C66 C 0.6609(7) 0.7116(3) 0.5410(3) 0.0331(18) Uani 0.872(5) 1 d D . P B 1
C67 C 0.5390(9) 0.6894(3) 0.5548(4) 0.039(2) Uani 0.872(5) 1 d D . P B 1
H67A H 0.4627 0.7067 0.5373 0.047 Uiso 0.872(5) 1 calc R U P B 1
H67B H 0.5396 0.6912 0.5927 0.047 Uiso 0.872(5) 1 calc R U P B 1
C68 C 0.7784(9) 0.6849(3) 0.5690(3) 0.041(2) Uani 0.872(5) 1 d D . P B 1
H68A H 0.8582 0.7000 0.5614 0.049 Uiso 0.872(5) 1 calc R U P B 1
H68B H 0.7789 0.6861 0.6069 0.049 Uiso 0.872(5) 1 calc R U P B 1
C69 C 0.6571(9) 0.7101(3) 0.4831(3) 0.040(2) Uani 0.872(5) 1 d D . P B 1
H69A H 0.7350 0.7254 0.4739 0.048 Uiso 0.872(5) 1 calc R U P B 1
H69B H 0.5810 0.7275 0.4658 0.048 Uiso 0.872(5) 1 calc R U P B 1
C70 C 0.5327(9) 0.6374(3) 0.5372(4) 0.049(2) Uani 0.872(5) 1 d D . P B 1
H70 H 0.4528 0.6225 0.5459 0.059 Uiso 0.872(5) 1 calc R U P B 1
C71 C 0.6509(11) 0.6109(3) 0.5643(4) 0.053(3) Uani 0.872(5) 1 d D . P B 1
H71A H 0.6465 0.5775 0.5531 0.064 Uiso 0.872(5) 1 calc R U P B 1
H71B H 0.6526 0.6118 0.6023 0.064 Uiso 0.872(5) 1 calc R U P B 1
C72 C 0.7731(8) 0.6337(3) 0.5506(3) 0.042(2) Uani 0.872(5) 1 d D . P B 1
H72 H 0.8504 0.6163 0.5682 0.050 Uiso 0.872(5) 1 calc R U P B 1
C73 C 0.7692(10) 0.6322(4) 0.4918(4) 0.046(2) Uani 0.872(5) 1 d D . P B 1
H73A H 0.7661 0.5990 0.4799 0.055 Uiso 0.872(5) 1 calc R U P B 1
H73B H 0.8481 0.6468 0.4827 0.055 Uiso 0.872(5) 1 calc R U P B 1
C74 C 0.6508(9) 0.6586(3) 0.4643(4) 0.045(2) Uani 0.872(5) 1 d D . P B 1
H74 H 0.6496 0.6577 0.4260 0.054 Uiso 0.872(5) 1 calc R U P B 1
C75 C 0.5307(10) 0.6360(4) 0.4775(4) 0.052(3) Uani 0.872(5) 1 d D . P B 1
H75A H 0.5255 0.6030 0.4653 0.062 Uiso 0.872(5) 1 calc R U P B 1
H75B H 0.4542 0.6530 0.4598 0.062 Uiso 0.872(5) 1 calc R U P B 1
N3A N 0.699(5) 0.7661(11) 0.6649(18) 0.0350(16) Uani 0.128(5) 1 d D . P B 2
N4A N 0.695(4) 0.7298(9) 0.6484(14) 0.0318(15) Uani 0.128(5) 1 d D . P B 2
N5A N 0.680(4) 0.6886(9) 0.6356(10) 0.0371(16) Uani 0.128(5) 1 d D . P B 2
C66A C 0.666(3) 0.6775(11) 0.5790(10) 0.0331(18) Uani 0.128(5) 1 d D . P B 2
C67A C 0.784(4) 0.6931(19) 0.5564(15) 0.039(2) Uani 0.128(5) 1 d D . P B 2
H67C H 0.8620 0.6780 0.5753 0.047 Uiso 0.128(5) 1 calc R U P B 2
H67D H 0.7943 0.7277 0.5596 0.047 Uiso 0.128(5) 1 calc R U P B 2
C68A C 0.545(4) 0.7008(17) 0.5500(15) 0.041(2) Uani 0.128(5) 1 d D . P B 2
H68C H 0.4694 0.6919 0.5665 0.049 Uiso 0.128(5) 1 calc R U P B 2
H68D H 0.5537 0.7355 0.5517 0.049 Uiso 0.128(5) 1 calc R U P B 2
C69A C 0.656(5) 0.6242(11) 0.5761(14) 0.040(2) Uani 0.128(5) 1 d D . P B 2
H69C H 0.5826 0.6134 0.5924 0.048 Uiso 0.128(5) 1 calc R U P B 2
H69D H 0.7356 0.6099 0.5953 0.048 Uiso 0.128(5) 1 calc R U P B 2
C70A C 0.765(4) 0.6787(15) 0.4987(15) 0.049(2) Uani 0.128(5) 1 d D . P B 2
H70A H 0.8397 0.6893 0.4825 0.059 Uiso 0.128(5) 1 calc R U P B 2
C71A C 0.640(5) 0.6997(18) 0.4693(16) 0.053(3) Uani 0.128(5) 1 d D . P B 2
H71C H 0.6469 0.7345 0.4697 0.064 Uiso 0.128(5) 1 calc R U P B 2
H71D H 0.6291 0.6892 0.4327 0.064 Uiso 0.128(5) 1 calc R U P B 2
C72A C 0.524(4) 0.6847(15) 0.4936(13) 0.042(2) Uani 0.128(5) 1 d D . P B 2
H72A H 0.4437 0.6992 0.4743 0.050 Uiso 0.128(5) 1 calc R U P B 2
C73A C 0.515(5) 0.6307(16) 0.491(2) 0.046(2) Uani 0.128(5) 1 d D . P B 2
H73C H 0.4407 0.6199 0.5070 0.055 Uiso 0.128(5) 1 calc R U P B 2
H73D H 0.5002 0.6205 0.4541 0.055 Uiso 0.128(5) 1 calc R U P B 2
C74A C 0.638(4) 0.6084(12) 0.5189(15) 0.045(2) Uani 0.128(5) 1 d D . P B 2
H74A H 0.6310 0.5733 0.5170 0.054 Uiso 0.128(5) 1 calc R U P B 2
C75A C 0.753(5) 0.6239(16) 0.496(2) 0.052(3) Uani 0.128(5) 1 d D . P B 2
H75C H 0.7442 0.6136 0.4592 0.062 Uiso 0.128(5) 1 calc R U P B 2
H75D H 0.8322 0.6094 0.5149 0.062 Uiso 0.128(5) 1 calc R U P B 2
C1S C 0.235(4) 0.7535(15) 0.6141(17) 0.125(10) Uani 0.437(17) 1 d D U P C 1
H1SA H 0.1880 0.7750 0.6337 0.187 Uiso 0.437(17) 1 calc R U P C 1
H1SB H 0.2994 0.7361 0.6381 0.187 Uiso 0.437(17) 1 calc R U P C 1
H1SC H 0.2787 0.7717 0.5900 0.187 Uiso 0.437(17) 1 calc R U P C 1
C2S C 0.153(3) 0.7231(13) 0.5874(14) 0.106(6) Uani 0.437(17) 1 d D U P C 1
H2SA H 0.1085 0.7077 0.6135 0.127 Uiso 0.437(17) 1 calc R U P C 1
H2SB H 0.0881 0.7428 0.5659 0.127 Uiso 0.437(17) 1 calc R U P C 1
O1S O 0.181(3) 0.6889(8) 0.5565(9) 0.107(5) Uani 0.437(17) 1 d D U P C 1
C3S C 0.183(2) 0.6960(8) 0.5063(9) 0.085(5) Uani 0.437(17) 1 d D U P C 1
H3SA H 0.2671 0.7112 0.5049 0.102 Uiso 0.437(17) 1 calc R U P C 1
H3SB H 0.1177 0.7208 0.4962 0.102 Uiso 0.437(17) 1 calc R U P C 1
C4S C 0.167(4) 0.6654(13) 0.4660(12) 0.109(9) Uani 0.437(17) 1 d D U P C 1
H4SA H 0.1746 0.6824 0.4339 0.164 Uiso 0.437(17) 1 calc R U P C 1
H4SB H 0.2339 0.6410 0.4719 0.164 Uiso 0.437(17) 1 calc R U P C 1
H4SC H 0.0824 0.6507 0.4631 0.164 Uiso 0.437(17) 1 calc R U P C 1
C5S C 0.774(2) 0.4805(5) 0.7540(6) 0.131(7) Uani 0.741(8) 1 d D U P D 1
H5SA H 0.7809 0.4870 0.7912 0.196 Uiso 0.741(8) 1 calc R U P D 1
H5SB H 0.8452 0.4955 0.7403 0.196 Uiso 0.741(8) 1 calc R U P D 1
H5SC H 0.6921 0.4930 0.7360 0.196 Uiso 0.741(8) 1 calc R U P D 1
C6S C 0.778(2) 0.4331(5) 0.7464(6) 0.123(5) Uani 0.741(8) 1 d D U P D 1
H6SA H 0.8591 0.4217 0.7667 0.148 Uiso 0.741(8) 1 calc R U P D 1
H6SB H 0.7072 0.4192 0.7624 0.148 Uiso 0.741(8) 1 calc R U P D 1
O2S O 0.7701(14) 0.4145(3) 0.7002(4) 0.110(4) Uani 0.741(8) 1 d D U P D 1
C7S C 0.739(3) 0.3688(5) 0.6954(7) 0.140(6) Uani 0.741(8) 1 d D U P D 1
H7SA H 0.6639 0.3629 0.7130 0.168 Uiso 0.741(8) 1 calc R U P D 1
H7SB H 0.8118 0.3500 0.7135 0.168 Uiso 0.741(8) 1 calc R U P D 1
C8S C 0.711(3) 0.3531(6) 0.6445(7) 0.159(8) Uani 0.741(8) 1 d D U P D 1
H8SA H 0.6893 0.3195 0.6443 0.238 Uiso 0.741(8) 1 calc R U P D 1
H8SB H 0.6374 0.3708 0.6264 0.238 Uiso 0.741(8) 1 calc R U P D 1
H8SC H 0.7855 0.3578 0.6270 0.238 Uiso 0.741(8) 1 calc R U P D 1
C1T C 0.290(2) 0.7576(9) 0.6216(11) 0.092(6) Uani 0.563(17) 1 d D U P C 2
H1TA H 0.2619 0.7688 0.6535 0.138 Uiso 0.563(17) 1 calc R U P C 2
H1TB H 0.3721 0.7411 0.6302 0.138 Uiso 0.563(17) 1 calc R U P C 2
H1TC H 0.3004 0.7845 0.5991 0.138 Uiso 0.563(17) 1 calc R U P C 2
C2T C 0.1988(19) 0.7272(10) 0.5962(9) 0.092(5) Uani 0.563(17) 1 d D U P C 2
H2TA H 0.1879 0.7017 0.6210 0.111 Uiso 0.563(17) 1 calc R U P C 2
H2TB H 0.1167 0.7448 0.5902 0.111 Uiso 0.563(17) 1 calc R U P C 2
O1T O 0.2110(15) 0.7065(6) 0.5517(7) 0.095(4) Uani 0.563(17) 1 d D U P C 2
C3T C 0.1238(18) 0.6752(8) 0.5276(10) 0.105(5) Uani 0.563(17) 1 d D U P C 2
H3TA H 0.0441 0.6930 0.5150 0.126 Uiso 0.563(17) 1 calc R U P C 2
H3TB H 0.1030 0.6529 0.5542 0.126 Uiso 0.563(17) 1 calc R U P C 2
C4T C 0.152(3) 0.6491(11) 0.4870(12) 0.128(9) Uani 0.563(17) 1 d D U P C 2
H4TA H 0.0797 0.6286 0.4742 0.193 Uiso 0.563(17) 1 calc R U P C 2
H4TB H 0.1695 0.6702 0.4592 0.193 Uiso 0.563(17) 1 calc R U P C 2
H4TC H 0.2288 0.6299 0.4986 0.193 Uiso 0.563(17) 1 calc R U P C 2
C5T C 0.782(5) 0.496(2) 0.718(3) 0.153(12) Uani 0.259(8) 1 d D U P D 2
H5TA H 0.8012 0.5246 0.6998 0.230 Uiso 0.259(8) 1 calc R U P D 2
H5TB H 0.7977 0.5016 0.7555 0.230 Uiso 0.259(8) 1 calc R U P D 2
H5TC H 0.8374 0.4703 0.7096 0.230 Uiso 0.259(8) 1 calc R U P D 2
C6T C 0.656(5) 0.4838(14) 0.703(2) 0.144(9) Uani 0.259(8) 1 d D U P D 2
H6TA H 0.6027 0.5109 0.7106 0.173 Uiso 0.259(8) 1 calc R U P D 2
H6TB H 0.6421 0.4797 0.6649 0.173 Uiso 0.259(8) 1 calc R U P D 2
O2T O 0.610(4) 0.4457(12) 0.7234(13) 0.138(7) Uani 0.259(8) 1 d D U P D 2
C7T C 0.635(6) 0.4031(12) 0.7067(17) 0.129(6) Uani 0.259(8) 1 d D U P D 2
H7TA H 0.6227 0.3807 0.7344 0.155 Uiso 0.259(8) 1 calc R U P D 2
H7TB H 0.7283 0.4026 0.7041 0.155 Uiso 0.259(8) 1 calc R U P D 2
C8T C 0.573(7) 0.3851(16) 0.6617(18) 0.135(11) Uani 0.259(8) 1 d D U P D 2
H8TA H 0.6057 0.3534 0.6565 0.203 Uiso 0.259(8) 1 calc R U P D 2
H8TB H 0.4807 0.3833 0.6633 0.203 Uiso 0.259(8) 1 calc R U P D 2
H8TC H 0.5870 0.4054 0.6328 0.203 Uiso 0.259(8) 1 calc R U P D 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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
O O 0.0106 0.0060 '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
N3A Cu1 N1 118.2(16) . . ?
N3 Cu1 N1 141.6(3) . . ?
N3A Cu1 N2 143.4(16) . . ?
N3 Cu1 N2 120.1(3) . . ?
N1 Cu1 N2 98.4(2) . . ?
C5 N1 C2 106.0(5) . . ?
C5 N1 Cu1 131.8(4) . . ?
C2 N1 Cu1 121.9(4) . . ?
C9 N2 C6 107.0(5) . . ?
C9 N2 Cu1 131.6(4) . . ?
C6 N2 Cu1 121.3(4) . . ?
C6 C1 C2 129.5(6) . . ?
C6 C1 C10 116.5(7) . . ?
C2 C1 C10 113.8(7) . . ?
C6 C1 C10A 113.8(13) . . ?
C2 C1 C10A 115.4(13) . . ?
N1 C2 C1 124.1(6) . . ?
N1 C2 C3 108.6(5) . . ?
C1 C2 C3 127.2(6) . . ?
C4 C3 C2 107.6(6) . . ?
C4 C3 H3 126.2 . . ?
C2 C3 H3 126.2 . . ?
C3 C4 C5 106.8(6) . . ?
C3 C4 H4 126.6 . . ?
C5 C4 H4 126.6 . . ?
N1 C5 C4 111.0(5) . . ?
N1 C5 C18 122.9(5) . . ?
C4 C5 C18 126.0(6) . . ?
C1 C6 N2 124.4(6) . . ?
C1 C6 C7 127.1(6) . . ?
N2 C6 C7 108.5(5) . . ?
C8 C7 C6 107.1(6) . . ?
C8 C7 H7 126.4 . . ?
C6 C7 H7 126.4 . . ?
C7 C8 C9 106.7(5) . . ?
C7 C8 H8 126.7 . . ?
C9 C8 H8 126.7 . . ?
N2 C9 C8 110.7(5) . . ?
N2 C9 C42 125.3(5) . . ?
C8 C9 C42 124.0(5) . . ?
C11 C10 C15 120.0 . . ?
C11 C10 C1 122.9(5) . . ?
C15 C10 C1 117.1(5) . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 120.0 . . ?
C11 C12 C16 119.9(7) . . ?
C13 C12 C16 120.1(7) . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 120.0 . . ?
C13 C14 C17 120.0(7) . . ?
C15 C14 C17 120.0(7) . . ?
C14 C15 C10 120.0 . . ?
C14 C15 H15 120.0 . . ?
C10 C15 H15 120.0 . . ?
F1 C16 F2 108.0(10) . . ?
F1 C16 F3 106.7(11) . . ?
F2 C16 F3 105.5(9) . . ?
F1 C16 C12 111.7(9) . . ?
F2 C16 C12 112.9(11) . . ?
F3 C16 C12 111.6(9) . . ?
F4 C17 F6 103.8(10) . . ?
F4 C17 F5 104.7(12) . . ?
F6 C17 F5 102.7(10) . . ?
F4 C17 C14 114.9(10) . . ?
F6 C17 C14 114.9(11) . . ?
F5 C17 C14 114.4(10) . . ?
C11A C10A C15A 120.0 . . ?
C11A C10A C1 114.9(12) . . ?
C15A C10A C1 125.1(12) . . ?
C10A C11A C12A 120.0 . . ?
C10A C11A H11A 120.0 . . ?
C12A C11A H11A 120.0 . . ?
C13A C12A C11A 120.0 . . ?
C13A C12A C16A 121.0(13) . . ?
C11A C12A C16A 118.9(13) . . ?
C12A C13A C14A 120.0 . . ?
C12A C13A H13A 120.0 . . ?
C14A C13A H13A 120.0 . . ?
C13A C14A C15A 120.0 . . ?
C13A C14A C17A 119.5(13) . . ?
C15A C14A C17A 120.4(13) . . ?
C14A C15A C10A 120.0 . . ?
C14A C15A H15A 120.0 . . ?
C10A C15A H15A 120.0 . . ?
F1A C16A F3A 107.3(15) . . ?
F1A C16A F2A 107.0(13) . . ?
F3A C16A F2A 106.0(14) . . ?
F1A C16A C12A 113.7(17) . . ?
F3A C16A C12A 109.6(19) . . ?
F2A C16A C12A 112.9(17) . . ?
F5A C17A F4A 107.7(16) . . ?
F5A C17A F6A 104.5(16) . . ?
F4A C17A F6A 103.3(15) . . ?
F5A C17A C14A 113.7(19) . . ?
F4A C17A C14A 116.8(19) . . ?
F6A C17A C14A 110(2) . . ?
C19 C18 C23 118.1(5) . . ?
C19 C18 C5 120.6(5) . . ?
C23 C18 C5 121.2(5) . . ?
C20 C19 C18 120.6(5) . . ?
C20 C19 C24 110.9(5) . . ?
C18 C19 C24 128.5(5) . . ?
C21 C20 C19 121.5(6) . . ?
C21 C20 C26 125.6(6) . . ?
C19 C20 C26 112.8(5) . . ?
C20 C21 C22 118.2(6) . . ?
C20 C21 H21 120.9 . . ?
C22 C21 H21 120.9 . . ?
C21 C22 C23 121.7(6) . . ?
C21 C22 C35 125.0(6) . . ?
C23 C22 C35 113.3(5) . . ?
C22 C23 C18 119.9(6) . . ?
C22 C23 C33 111.4(5) . . ?
C18 C23 C33 128.7(6) . . ?
C28 C24 C27 111.0(7) . . ?
C28 C24 C25 109.5(6) . . ?
C27 C24 C25 110.1(6) . . ?
C28 C24 C19 111.6(6) . . ?
C27 C24 C19 112.8(6) . . ?
C25 C24 C19 101.4(5) . . ?
C26 C25 C24 110.9(5) . . ?
C26 C25 H25A 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 108.1 . . ?
C20 C26 C29 112.5(6) . . ?
C20 C26 C25 101.0(5) . . ?
C29 C26 C25 112.8(6) . . ?
C20 C26 C31 108.5(5) . . ?
C29 C26 C31 109.1(6) . . ?
C25 C26 C31 112.8(6) . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C26 116.3(7) . . ?
C30 C29 H29A 108.2 . . ?
C26 C29 H29A 108.2 . . ?
C30 C29 H29B 108.2 . . ?
C26 C29 H29B 108.2 . . ?
H29A C29 H29B 107.4 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C26 114.9(6) . . ?
C32 C31 H31A 108.5 . . ?
C26 C31 H31A 108.5 . . ?
C32 C31 H31B 108.5 . . ?
C26 C31 H31B 108.5 . . ?
H31A C31 H31B 107.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C23 C33 C37 114.6(6) . . ?
C23 C33 C36 110.7(5) . . ?
C37 C33 C36 108.7(6) . . ?
C23 C33 C34 102.2(5) . . ?
C37 C33 C34 110.1(6) . . ?
C36 C33 C34 110.4(6) . . ?
C35 C34 C33 109.2(5) . . ?
C35 C34 H34A 109.8 . . ?
C33 C34 H34A 109.8 . . ?
C35 C34 H34B 109.8 . . ?
C33 C34 H34B 109.8 . . ?
H34A C34 H34B 108.3 . . ?
C22 C35 C40 113.8(5) . . ?
C22 C35 C38 108.9(5) . . ?
C40 C35 C38 109.7(6) . . ?
C22 C35 C34 101.5(5) . . ?
C40 C35 C34 111.6(5) . . ?
C38 C35 C34 111.0(6) . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C33 C37 H37A 109.5 . . ?
C33 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C33 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 C39 114.9(6) . . ?
C35 C38 H38A 108.6 . . ?
C39 C38 H38A 108.6 . . ?
C35 C38 H38B 108.6 . . ?
C39 C38 H38B 108.6 . . ?
H38A C38 H38B 107.5 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 C35 114.9(6) . . ?
C41 C40 H40A 108.5 . . ?
C35 C40 H40A 108.5 . . ?
C41 C40 H40B 108.5 . . ?
C35 C40 H40B 108.5 . . ?
H40A C40 H40B 107.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 C47 118.3(5) . . ?
C43 C42 C9 120.4(5) . . ?
C47 C42 C9 121.2(5) . . ?
C44 C43 C42 119.7(5) . . ?
C44 C43 C48 110.9(5) . . ?
C42 C43 C48 129.4(6) . . ?
C45 C44 C43 121.5(5) . . ?
C45 C44 C50 126.1(6) . . ?
C43 C44 C50 112.1(5) . . ?
C44 C45 C46 119.2(6) . . ?
C44 C45 H45 120.4 . . ?
C46 C45 H45 120.4 . . ?
C47 C46 C45 120.5(5) . . ?
C47 C46 C59 113.1(5) . . ?
C45 C46 C59 126.5(6) . . ?
C46 C47 C42 120.7(5) . . ?
C46 C47 C57 111.1(5) . . ?
C42 C47 C57 128.2(5) . . ?
C43 C48 C51 113.3(5) . . ?
C43 C48 C49 102.4(5) . . ?
C51 C48 C49 109.9(5) . . ?
C43 C48 C52 112.5(5) . . ?
C51 C48 C52 108.0(6) . . ?
C49 C48 C52 110.6(5) . . ?
C50 C49 C48 108.4(5) . . ?
C50 C49 H49A 110.0 . . ?
C48 C49 H49A 110.0 . . ?
C50 C49 H49B 110.0 . . ?
C48 C49 H49B 110.0 . . ?
H49A C49 H49B 108.4 . . ?
C44 C50 C49 101.6(5) . . ?
C44 C50 C53 113.1(5) . . ?
C49 C50 C53 113.6(5) . . ?
C44 C50 C55 107.6(5) . . ?
C49 C50 C55 111.8(5) . . ?
C53 C50 C55 108.9(5) . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C48 C52 H52A 109.5 . . ?
C48 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C48 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 C50 116.0(6) . . ?
C54 C53 H53A 108.3 . . ?
C50 C53 H53A 108.3 . . ?
C54 C53 H53B 108.3 . . ?
C50 C53 H53B 108.3 . . ?
H53A C53 H53B 107.4 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 C50 116.2(5) . . ?
C56 C55 H55A 108.2 . . ?
C50 C55 H55A 108.2 . . ?
C56 C55 H55B 108.2 . . ?
C50 C55 H55B 108.2 . . ?
H55A C55 H55B 107.4 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C47 C57 C61 114.7(5) . . ?
C47 C57 C60 111.2(5) . . ?
C61 C57 C60 109.2(5) . . ?
C47 C57 C58 100.8(5) . . ?
C61 C57 C58 109.3(5) . . ?
C60 C57 C58 111.4(5) . . ?
C59 C58 C57 110.1(5) . . ?
C59 C58 H58A 109.6 . . ?
C57 C58 H58A 109.6 . . ?
C59 C58 H58B 109.6 . . ?
C57 C58 H58B 109.6 . . ?
H58A C58 H58B 108.1 . . ?
C46 C59 C64 113.4(5) . . ?
C46 C59 C58 101.1(5) . . ?
C64 C59 C58 113.2(5) . . ?
C46 C59 C62 107.8(5) . . ?
C64 C59 C62 109.8(5) . . ?
C58 C59 C62 111.1(5) . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C57 C61 H61A 109.5 . . ?
C57 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C57 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C63 C62 C59 115.1(6) . . ?
C63 C62 H62A 108.5 . . ?
C59 C62 H62A 108.5 . . ?
C63 C62 H62B 108.5 . . ?
C59 C62 H62B 108.5 . . ?
H62A C62 H62B 107.5 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C65 C64 C59 116.6(6) . . ?
C65 C64 H64A 108.1 . . ?
C59 C64 H64A 108.1 . . ?
C65 C64 H64B 108.1 . . ?
C59 C64 H64B 108.1 . . ?
H64A C64 H64B 107.3 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
N4 N3 Cu1 160.4(7) . . ?
N3 N4 N5 172.8(8) . . ?
N4 N5 C66 116.3(6) . . ?
N5 C66 C69 106.3(6) . . ?
N5 C66 C67 109.7(6) . . ?
C69 C66 C67 109.6(7) . . ?
N5 C66 C68 111.0(7) . . ?
C69 C66 C68 110.9(7) . . ?
C67 C66 C68 109.4(7) . . ?
C66 C67 C70 108.8(7) . . ?
C66 C67 H67A 109.9 . . ?
C70 C67 H67A 109.9 . . ?
C66 C67 H67B 109.9 . . ?
C70 C67 H67B 109.9 . . ?
H67A C67 H67B 108.3 . . ?
C72 C68 C66 109.4(7) . . ?
C72 C68 H68A 109.8 . . ?
C66 C68 H68A 109.8 . . ?
C72 C68 H68B 109.8 . . ?
C66 C68 H68B 109.8 . . ?
H68A C68 H68B 108.2 . . ?
C66 C69 C74 109.8(7) . . ?
C66 C69 H69A 109.7 . . ?
C74 C69 H69A 109.7 . . ?
C66 C69 H69B 109.7 . . ?
C74 C69 H69B 109.7 . . ?
H69A C69 H69B 108.2 . . ?
C71 C70 C67 109.8(8) . . ?
C71 C70 C75 109.5(8) . . ?
C67 C70 C75 108.5(8) . . ?
C71 C70 H70 109.7 . . ?
C67 C70 H70 109.7 . . ?
C75 C70 H70 109.7 . . ?
C70 C71 C72 109.6(7) . . ?
C70 C71 H71A 109.7 . . ?
C72 C71 H71A 109.7 . . ?
C70 C71 H71B 109.7 . . ?
C72 C71 H71B 109.7 . . ?
H71A C71 H71B 108.2 . . ?
C68 C72 C71 108.7(7) . . ?
C68 C72 C73 109.6(7) . . ?
C71 C72 C73 109.2(8) . . ?
C68 C72 H72 109.8 . . ?
C71 C72 H72 109.8 . . ?
C73 C72 H72 109.8 . . ?
C72 C73 C74 110.4(8) . . ?
C72 C73 H73A 109.6 . . ?
C74 C73 H73A 109.6 . . ?
C72 C73 H73B 109.6 . . ?
C74 C73 H73B 109.6 . . ?
H73A C73 H73B 108.1 . . ?
C75 C74 C73 109.6(8) . . ?
C75 C74 C69 109.2(8) . . ?
C73 C74 C69 108.9(8) . . ?
C75 C74 H74 109.7 . . ?
C73 C74 H74 109.7 . . ?
C69 C74 H74 109.7 . . ?
C74 C75 C70 109.7(8) . . ?
C74 C75 H75A 109.7 . . ?
C70 C75 H75A 109.7 . . ?
C74 C75 H75B 109.7 . . ?
C70 C75 H75B 109.7 . . ?
H75A C75 H75B 108.2 . . ?
N4A N3A Cu1 164(5) . . ?
N3A N4A N5A 171(5) . . ?
N4A N5A C66A 118(3) . . ?
N5A C66A C69A 105(2) . . ?
N5A C66A C67A 111(2) . . ?
C69A C66A C67A 109(2) . . ?
N5A C66A C68A 110(2) . . ?
C69A C66A C68A 111(2) . . ?
C67A C66A C68A 111(2) . . ?
C66A C67A C70A 108(2) . . ?
C66A C67A H67C 110.1 . . ?
C70A C67A H67C 110.1 . . ?
C66A C67A H67D 110.1 . . ?
C70A C67A H67D 110.1 . . ?
H67C C67A H67D 108.4 . . ?
C72A C68A C66A 109(2) . . ?
C72A C68A H68C 109.8 . . ?
C66A C68A H68C 109.8 . . ?
C72A C68A H68D 109.8 . . ?
C66A C68A H68D 109.8 . . ?
H68C C68A H68D 108.3 . . ?
C66A C69A C74A 109(2) . . ?
C66A C69A H69C 109.8 . . ?
C74A C69A H69C 109.8 . . ?
C66A C69A H69D 109.8 . . ?
C74A C69A H69D 109.8 . . ?
H69C C69A H69D 108.2 . . ?
C71A C70A C67A 111(2) . . ?
C71A C70A C75A 108(2) . . ?
C67A C70A C75A 108(2) . . ?
C71A C70A H70A 109.9 . . ?
C67A C70A H70A 109.9 . . ?
C75A C70A H70A 109.9 . . ?
C72A C71A C70A 111(2) . . ?
C72A C71A H71C 109.4 . . ?
C70A C71A H71C 109.4 . . ?
C72A C71A H71D 109.4 . . ?
C70A C71A H71D 109.4 . . ?
H71C C71A H71D 108.0 . . ?
C68A C72A C71A 108(2) . . ?
C68A C72A C73A 110(2) . . ?
C71A C72A C73A 108(2) . . ?
C68A C72A H72A 110.2 . . ?
C71A C72A H72A 110.2 . . ?
C73A C72A H72A 110.2 . . ?
C74A C73A C72A 110(2) . . ?
C74A C73A H73C 109.6 . . ?
C72A C73A H73C 109.6 . . ?
C74A C73A H73D 109.6 . . ?
C72A C73A H73D 109.6 . . ?
H73C C73A H73D 108.1 . . ?
C75A C74A C73A 111(3) . . ?
C75A C74A C69A 109(2) . . ?
C73A C74A C69A 108(2) . . ?
C75A C74A H74A 109.5 . . ?
C73A C74A H74A 109.5 . . ?
C69A C74A H74A 109.5 . . ?
C74A C75A C70A 109(2) . . ?
C74A C75A H75C 109.8 . . ?
C70A C75A H75C 109.8 . . ?
C74A C75A H75D 109.8 . . ?
C70A C75A H75D 109.8 . . ?
H75C C75A H75D 108.2 . . ?
C2S C1S H1SA 109.5 . . ?
C2S C1S H1SB 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
C2S C1S H1SC 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
O1S C2S C1S 127(2) . . ?
O1S C2S H2SA 105.5 . . ?
C1S C2S H2SA 105.5 . . ?
O1S C2S H2SB 105.5 . . ?
C1S C2S H2SB 105.5 . . ?
H2SA C2S H2SB 106.1 . . ?
C2S O1S C3S 122(3) . . ?
O1S C3S C4S 130(2) . . ?
O1S C3S H3SA 104.7 . . ?
C4S C3S H3SA 104.7 . . ?
O1S C3S H3SB 104.7 . . ?
C4S C3S H3SB 104.7 . . ?
H3SA C3S H3SB 105.7 . . ?
C3S C4S H4SA 109.5 . . ?
C3S C4S H4SB 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
C3S C4S H4SC 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
C6S C5S H5SA 109.5 . . ?
C6S C5S H5SB 109.5 . . ?
H5SA C5S H5SB 109.5 . . ?
C6S C5S H5SC 109.5 . . ?
H5SA C5S H5SC 109.5 . . ?
H5SB C5S H5SC 109.5 . . ?
O2S C6S C5S 122.3(15) . . ?
O2S C6S H6SA 106.7 . . ?
C5S C6S H6SA 106.7 . . ?
O2S C6S H6SB 106.7 . . ?
C5S C6S H6SB 106.7 . . ?
H6SA C6S H6SB 106.6 . . ?
C6S O2S C7S 117.2(13) . . ?
O2S C7S C8S 114.4(15) . . ?
O2S C7S H7SA 108.6 . . ?
C8S C7S H7SA 108.6 . . ?
O2S C7S H7SB 108.6 . . ?
C8S C7S H7SB 108.6 . . ?
H7SA C7S H7SB 107.6 . . ?
C7S C8S H8SA 109.5 . . ?
C7S C8S H8SB 109.5 . . ?
H8SA C8S H8SB 109.5 . . ?
C7S C8S H8SC 109.5 . . ?
H8SA C8S H8SC 109.5 . . ?
H8SB C8S H8SC 109.5 . . ?
C2T C1T H1TA 109.5 . . ?
C2T C1T H1TB 109.5 . . ?
H1TA C1T H1TB 109.5 . . ?
C2T C1T H1TC 109.5 . . ?
H1TA C1T H1TC 109.5 . . ?
H1TB C1T H1TC 109.5 . . ?
O1T C2T C1T 123.0(17) . . ?
O1T C2T H2TA 106.6 . . ?
C1T C2T H2TA 106.6 . . ?
O1T C2T H2TB 106.6 . . ?
C1T C2T H2TB 106.6 . . ?
H2TA C2T H2TB 106.6 . . ?
C2T O1T C3T 123.1(17) . . ?
O1T C3T C4T 120.0(19) . . ?
O1T C3T H3TA 107.3 . . ?
C4T C3T H3TA 107.3 . . ?
O1T C3T H3TB 107.3 . . ?
C4T C3T H3TB 107.3 . . ?
H3TA C3T H3TB 106.9 . . ?
C3T C4T H4TA 109.5 . . ?
C3T C4T H4TB 109.5 . . ?
H4TA C4T H4TB 109.5 . . ?
C3T C4T H4TC 109.5 . . ?
H4TA C4T H4TC 109.5 . . ?
H4TB C4T H4TC 109.5 . . ?
C6T C5T H5TA 109.5 . . ?
C6T C5T H5TB 109.5 . . ?
H5TA C5T H5TB 109.5 . . ?
C6T C5T H5TC 109.5 . . ?
H5TA C5T H5TC 109.5 . . ?
H5TB C5T H5TC 109.5 . . ?
O2T C6T C5T 119(3) . . ?
O2T C6T H6TA 107.5 . . ?
C5T C6T H6TA 107.5 . . ?
O2T C6T H6TB 107.5 . . ?
C5T C6T H6TB 107.5 . . ?
H6TA C6T H6TB 107.0 . . ?
C7T O2T C6T 120(3) . . ?
O2T C7T C8T 122(3) . . ?
O2T C7T H7TA 106.7 . . ?
C8T C7T H7TA 106.7 . . ?
O2T C7T H7TB 106.7 . . ?
C8T C7T H7TB 106.7 . . ?
H7TA C7T H7TB 106.6 . . ?
C7T C8T H8TA 109.5 . . ?
C7T C8T H8TB 109.5 . . ?
H8TA C8T H8TB 109.5 . . ?
C7T C8T H8TC 109.5 . . ?
H8TA C8T H8TC 109.5 . . ?
H8TB C8T H8TC 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 N3A 1.830(18) . ?
Cu1 N3 1.854(7) . ?
Cu1 N1 1.938(5) . ?
Cu1 N2 1.973(5) . ?
N1 C5 1.353(8) . ?
N1 C2 1.388(8) . ?
N2 C9 1.329(8) . ?
N2 C6 1.386(8) . ?
C1 C6 1.383(9) . ?
C1 C2 1.407(9) . ?
C1 C10 1.534(8) . ?
C1 C10A 1.535(13) . ?
C2 C3 1.424(9) . ?
C3 C4 1.354(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.407(9) . ?
C4 H4 0.9500 . ?
C5 C18 1.497(8) . ?
C6 C7 1.428(9) . ?
C7 C8 1.353(9) . ?
C7 H7 0.9500 . ?
C8 C9 1.427(8) . ?
C8 H8 0.9500 . ?
C9 C42 1.505(8) . ?
C10 C11 1.3900 . ?
C10 C15 1.3900 . ?
C11 C12 1.3900 . ?
C11 H11 0.9500 . ?
C12 C13 1.3900 . ?
C12 C16 1.479(15) . ?
C13 C14 1.3900 . ?
C13 H13 0.9500 . ?
C14 C15 1.3900 . ?
C14 C17 1.450(14) . ?
C15 H15 0.9500 . ?
C16 F1 1.320(12) . ?
C16 F2 1.336(11) . ?
C16 F3 1.345(12) . ?
C17 F4 1.302(12) . ?
C17 F6 1.319(11) . ?
C17 F5 1.320(13) . ?
C10A C11A 1.3900 . ?
C10A C15A 1.3900 . ?
C11A C12A 1.3900 . ?
C11A H11A 0.9500 . ?
C12A C13A 1.3900 . ?
C12A C16A 1.46(2) . ?
C13A C14A 1.3900 . ?
C13A H13A 0.9500 . ?
C14A C15A 1.3900 . ?
C14A C17A 1.45(2) . ?
C15A H15A 0.9500 . ?
C16A F1A 1.334(15) . ?
C16A F3A 1.336(16) . ?
C16A F2A 1.337(14) . ?
C17A F5A 1.270(15) . ?
C17A F4A 1.300(15) . ?
C17A F6A 1.325(15) . ?
C18 C19 1.405(8) . ?
C18 C23 1.407(8) . ?
C19 C20 1.390(8) . ?
C19 C24 1.544(8) . ?
C20 C21 1.384(9) . ?
C20 C26 1.527(9) . ?
C21 C22 1.386(9) . ?
C21 H21 0.9500 . ?
C22 C23 1.397(9) . ?
C22 C35 1.520(8) . ?
C23 C33 1.515(8) . ?
C24 C28 1.524(10) . ?
C24 C27 1.526(10) . ?
C24 C25 1.538(9) . ?
C25 C26 1.536(9) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C29 1.536(10) . ?
C26 C31 1.560(9) . ?
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 1.481(11) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.511(9) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C37 1.521(10) . ?
C33 C36 1.535(10) . ?
C33 C34 1.572(9) . ?
C34 C35 1.557(9) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C40 1.532(9) . ?
C35 C38 1.540(10) . ?
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 1.554(10) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.509(10) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.407(8) . ?
C42 C47 1.408(8) . ?
C43 C44 1.393(9) . ?
C43 C48 1.519(8) . ?
C44 C45 1.380(8) . ?
C44 C50 1.508(8) . ?
C45 C46 1.388(8) . ?
C45 H45 0.9500 . ?
C46 C47 1.388(8) . ?
C46 C59 1.517(8) . ?
C47 C57 1.531(8) . ?
C48 C51 1.529(9) . ?
C48 C49 1.549(9) . ?
C48 C52 1.552(9) . ?
C49 C50 1.542(9) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C53 1.550(9) . ?
C50 C55 1.555(9) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.532(9) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.528(8) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C61 1.534(9) . ?
C57 C60 1.535(9) . ?
C57 C58 1.559(9) . ?
C58 C59 1.530(8) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C64 1.529(9) . ?
C59 C62 1.563(9) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 C63 1.520(9) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 C65 1.514(10) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
N3 N4 1.129(8) . ?
N4 N5 1.231(9) . ?
N5 C66 1.505(10) . ?
C66 C69 1.509(11) . ?
C66 C67 1.522(12) . ?
C66 C68 1.534(12) . ?
C67 C70 1.544(12) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 C72 1.529(13) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 C74 1.538(12) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 C71 1.531(14) . ?
C70 C75 1.556(14) . ?
C70 H70 1.0000 . ?
C71 C72 1.532(14) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.532(13) . ?
C72 H72 1.0000 . ?
C73 C74 1.534(14) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C75 1.505(13) . ?
C74 H74 1.0000 . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
N3A N4A 1.117(19) . ?
N4A N5A 1.22(2) . ?
N5A C66A 1.50(2) . ?
C66A C69A 1.52(2) . ?
C66A C67A 1.52(2) . ?
C66A C68A 1.53(2) . ?
C67A C70A 1.55(2) . ?
C67A H67C 0.9900 . ?
C67A H67D 0.9900 . ?
C68A C72A 1.53(2) . ?
C68A H68C 0.9900 . ?
C68A H68D 0.9900 . ?
C69A C74A 1.54(2) . ?
C69A H69C 0.9900 . ?
C69A H69D 0.9900 . ?
C70A C71A 1.53(2) . ?
C70A C75A 1.56(2) . ?
C70A H70A 1.0000 . ?
C71A C72A 1.53(2) . ?
C71A H71C 0.9900 . ?
C71A H71D 0.9900 . ?
C72A C73A 1.54(2) . ?
C72A H72A 1.0000 . ?
C73A C74A 1.53(2) . ?
C73A H73C 0.9900 . ?
C73A H73D 0.9900 . ?
C74A C75A 1.50(2) . ?
C74A H74A 1.0000 . ?
C75A H75C 0.9900 . ?
C75A H75D 0.9900 . ?
C1S C2S 1.336(17) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C2S O1S 1.325(16) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
O1S C3S 1.332(16) . ?
C3S C4S 1.354(16) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
C5S C6S 1.361(15) . ?
C5S H5SA 0.9800 . ?
C5S H5SB 0.9800 . ?
C5S H5SC 0.9800 . ?
C6S O2S 1.306(13) . ?
C6S H6SA 0.9900 . ?
C6S H6SB 0.9900 . ?
O2S C7S 1.341(13) . ?
C7S C8S 1.389(15) . ?
C7S H7SA 0.9900 . ?
C7S H7SB 0.9900 . ?
C8S H8SA 0.9800 . ?
C8S H8SB 0.9800 . ?
C8S H8SC 0.9800 . ?
C1T C2T 1.380(15) . ?
C1T H1TA 0.9800 . ?
C1T H1TB 0.9800 . ?
C1T H1TC 0.9800 . ?
C2T O1T 1.327(15) . ?
C2T H2TA 0.9900 . ?
C2T H2TB 0.9900 . ?
O1T C3T 1.360(15) . ?
C3T C4T 1.363(16) . ?
C3T H3TA 0.9900 . ?
C3T H3TB 0.9900 . ?
C4T H4TA 0.9800 . ?
C4T H4TB 0.9800 . ?
C4T H4TC 0.9800 . ?
C5T C6T 1.369(19) . ?
C5T H5TA 0.9800 . ?
C5T H5TB 0.9800 . ?
C5T H5TC 0.9800 . ?
C6T O2T 1.329(17) . ?
C6T H6TA 0.9900 . ?
C6T H6TB 0.9900 . ?
O2T C7T 1.326(18) . ?
C7T C8T 1.354(18) . ?
C7T H7TA 0.9900 . ?
C7T H7TB 0.9900 . ?
C8T H8TA 0.9800 . ?
C8T H8TB 0.9800 . ?
C8T H8TC 0.9800 . ?
