#------------------------------------------------------------------------------
#$Date: 2021-10-06 18:43:56 +0300 (Wed, 06 Oct 2021) $
#$Revision: 269735 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/80/7708004.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_7708004
loop_
_publ_author_name
'Devonport, Jack'
'Spencer, John'
'Kostakis, George E.'
_publ_section_title
;
 Breaking the symmetry: C₁-salans with (N-H) backbones.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12069
_journal_page_last               12073
_journal_paper_doi               10.1039/d1dt01950c
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         '6(C21 H23 Cu F3 N2 O3), 5(C H4 O)'
_chemical_formula_sum            'C131 H158 Cu6 F18 N12 O23'
_chemical_formula_weight         2991.92
_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
_audit_creation_date             2021-05-13
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-05-26 deposited with the CCDC.	2021-07-28 downloaded from the CCDC.
;
_cell_angle_alpha                104.492(8)
_cell_angle_beta                 103.593(6)
_cell_angle_gamma                102.304(8)
_cell_formula_units_Z            1
_cell_length_a                   12.0183(9)
_cell_length_b                   14.9866(16)
_cell_length_c                   20.1854(14)
_cell_measurement_reflns_used    3074
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.0660
_cell_measurement_theta_min      4.2690
_cell_volume                     3275.5(5)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1030
_diffrn_reflns_av_unetI/netI     0.1332
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18274
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.520
_diffrn_reflns_theta_min         4.534
_exptl_absorpt_coefficient_mu    1.915
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61570
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.71a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_description       needle
_exptl_crystal_F_000             1548
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.954
_refine_diff_density_min         -0.727
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     871
_refine_ls_number_reflns         12116
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.1596
_refine_ls_R_factor_gt           0.0892
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0662P)²+15.1640P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2133
_refine_ls_wR_factor_ref         0.2543
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6867
_reflns_number_total             12116
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt01950c2.cif
_cod_data_source_block           jd447
_cod_depositor_comments
'Adding full bibliography for 7708002--7708009.cif.'
_cod_database_code               7708004
_shelxl_version_number           2014-1
_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   0.945
_shelx_estimated_absorpt_t_min   0.775
_olex2_refinement_description
;
1. Restrained distances
 O11-C94
 1.43 with sigma of 0.02
 C2-O12
 1.43 with sigma of 0.02
 O10-C91
 1.43 with sigma of 0.02
2. Others
 Fixed Sof: O12(0.5) H12A(0.5) C2(0.5) H2A(0.5) H2B(0.5) H2C(0.5)
3.a Ternary CH refined with riding coordinates:
 N1(H1), N2(H2), C12(H12), C17(H17), N3(H3), N4(H4), C41(H41), C46(H46),
 N5(H5), N6(H6A), C70(H70), C75(H75)
3.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,
 H16B), C19(H19A,H19B), C39(H39A,H39B), C42(H42A,H42B), C43(H43A,H43B),
 C44(H44A,H44B), C45(H45A,H45B), C48(H48A,H48B), C68(H68A,H68B), C71(H71A,H71B),
  C72(H72A,H72B), C73(H73A,H73B), C74(H74A,H74B), C77(H77A,H77B)
3.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C9(H9), C22(H22), C23(H23), C24(H24), C25(H25), C34(H34),
 C36(H36), C37(H37), C51(H51), C52(H52), C53(H53), C54(H54), C63(H63), C65(H65),
  C66(H66), C80(H80), C81(H81), C82(H82), C83(H83)
3.d Idealised Me refined as rotating group:
 C91(H91A,H91B,H91C), C94(H94A,H94B,H94C), C2(H2A,H2B,H2C)
3.e Idealised tetrahedral OH refined as rotating group:
 O10(H10), O11(H11), O12(H12A)
;
_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 0.02891(11) 0.62235(8) 0.05496(6) 0.0368(3) Uani 1 1 d . . . . .
F1 F -0.4504(8) 0.8641(6) -0.0963(5) 0.134(4) Uani 1 1 d . . . . .
F2 F -0.2796(9) 0.9604(5) -0.0768(5) 0.119(3) Uani 1 1 d . . . . .
F3 F -0.4097(6) 0.9179(5) -0.1783(4) 0.095(2) Uani 1 1 d . . . . .
O1 O -0.1248(5) 0.6456(4) 0.0441(3) 0.0395(13) Uani 1 1 d . . . . .
O2 O -0.0380(5) 0.5059(4) 0.0715(3) 0.0469(15) Uani 1 1 d . . . . .
O3 O -0.3229(6) 0.8140(5) -0.1507(4) 0.0612(18) Uani 1 1 d . . . . .
N1 N 0.0942(6) 0.7261(4) 0.0166(3) 0.0363(15) Uani 1 1 d . . . . .
H1 H 0.0808 0.6948 -0.0357 0.044 Uiso 1 1 calc R . . . .
N2 N 0.1988(6) 0.6324(4) 0.1028(3) 0.0360(15) Uani 1 1 d . . . . .
H2 H 0.2226 0.6754 0.1536 0.043 Uiso 1 1 calc R . . . .
C4 C -0.0994(7) 0.7631(5) -0.0178(4) 0.0382(19) Uani 1 1 d . . . . .
C5 C -0.1700(7) 0.6886(6) -0.0015(4) 0.0383(19) Uani 1 1 d . . . . .
C6 C -0.2937(8) 0.6596(6) -0.0357(5) 0.046(2) Uani 1 1 d . . . . .
H6 H -0.3431 0.6099 -0.0253 0.055 Uiso 1 1 calc R . . . .
C7 C -0.3461(8) 0.7006(6) -0.0841(5) 0.047(2) Uani 1 1 d . . . . .
H7 H -0.4301 0.6799 -0.1065 0.056 Uiso 1 1 calc R . . . .
C8 C -0.2731(8) 0.7724(6) -0.0990(5) 0.048(2) Uani 1 1 d . . . . .
C9 C -0.1512(8) 0.8035(6) -0.0667(5) 0.041(2) Uani 1 1 d . . . . .
H9 H -0.1029 0.8529 -0.0780 0.049 Uiso 1 1 calc R . . . .
C10 C 0.0312(7) 0.8014(6) 0.0219(4) 0.042(2) Uani 1 1 d . . . . .
H10A H 0.0683 0.8508 0.0028 0.050 Uiso 1 1 calc R . . . .
H10B H 0.0417 0.8333 0.0732 0.050 Uiso 1 1 calc R . . . .
C12 C 0.2728(7) 0.6799(5) 0.0640(4) 0.0380(19) Uani 1 1 d . . . . .
H12 H 0.2583 0.6323 0.0160 0.046 Uiso 1 1 calc R . . . .
C13 C 0.4061(7) 0.7134(6) 0.1022(5) 0.042(2) Uani 1 1 d . . . . .
H13A H 0.4342 0.6571 0.1067 0.050 Uiso 1 1 calc R . . . .
H13B H 0.4219 0.7572 0.1513 0.050 Uiso 1 1 calc R . . . .
C14 C 0.4767(8) 0.7661(7) 0.0618(5) 0.051(2) Uani 1 1 d . . . . .
H14A H 0.4697 0.7203 0.0151 0.061 Uiso 1 1 calc R . . . .
H14B H 0.5624 0.7917 0.0902 0.061 Uiso 1 1 calc R . . . .
C15 C 0.4277(8) 0.8494(6) 0.0489(5) 0.051(2) Uani 1 1 d . . . . .
H15A H 0.4427 0.8986 0.0956 0.061 Uiso 1 1 calc R . . . .
H15B H 0.4701 0.8801 0.0202 0.061 Uiso 1 1 calc R . . . .
C16 C 0.2941(7) 0.8133(6) 0.0096(5) 0.043(2) Uani 1 1 d . . . . .
H16A H 0.2794 0.7678 -0.0386 0.051 Uiso 1 1 calc R . . . .
H16B H 0.2642 0.8683 0.0033 0.051 Uiso 1 1 calc R . . . .
C17 C 0.2268(7) 0.7631(6) 0.0517(4) 0.0374(18) Uani 1 1 d . . . . .
H17 H 0.2422 0.8109 0.0997 0.045 Uiso 1 1 calc R . . . .
C19 C 0.2188(8) 0.5391(5) 0.1040(4) 0.041(2) Uani 1 1 d . . . . .
H19A H 0.3041 0.5502 0.1296 0.049 Uiso 1 1 calc R . . . .
H19B H 0.2023 0.4982 0.0540 0.049 Uiso 1 1 calc R . . . .
C20 C 0.1424(8) 0.4851(5) 0.1397(4) 0.040(2) Uani 1 1 d . . . . .
C21 C 0.0173(8) 0.4711(5) 0.1194(4) 0.041(2) Uani 1 1 d . . . . .
C22 C -0.0512(9) 0.4140(6) 0.1498(4) 0.047(2) Uani 1 1 d . . . . .
H22 H -0.1343 0.4077 0.1400 0.057 Uiso 1 1 calc R . . . .
C23 C 0.0005(10) 0.3672(6) 0.1935(4) 0.052(2) Uani 1 1 d . . . . .
H23 H -0.0478 0.3277 0.2124 0.062 Uiso 1 1 calc R . . . .
C24 C 0.1208(10) 0.3769(6) 0.2103(5) 0.054(3) Uani 1 1 d . . . . .
H24 H 0.1559 0.3433 0.2396 0.065 Uiso 1 1 calc R . . . .
C25 C 0.1894(8) 0.4359(5) 0.1838(4) 0.046(2) Uani 1 1 d . . . . .
H25 H 0.2730 0.4435 0.1962 0.055 Uiso 1 1 calc R . . . .
C28 C -0.3662(12) 0.8868(10) -0.1261(8) 0.077(4) Uani 1 1 d . . . . .
Cu2 Cu 0.22098(10) 0.70040(7) 0.29901(6) 0.0350(3) Uani 1 1 d . . . . .
F4 F -0.1885(6) 1.0588(4) 0.1126(3) 0.0830(19) Uani 1 1 d . . . . .
F5 F -0.2128(5) 0.9063(4) 0.0865(3) 0.0709(16) Uani 1 1 d . . . . .
F6 F -0.0674(5) 0.9957(4) 0.0676(3) 0.0645(15) Uani 1 1 d . . . . .
O4 O 0.3835(5) 0.7031(4) 0.3079(3) 0.0405(13) Uani 1 1 d . . . . .
O5 O 0.2364(5) 0.7880(3) 0.2436(3) 0.0348(12) Uani 1 1 d . . . . .
O6 O -0.0635(6) 1.0107(4) 0.1809(3) 0.0558(17) Uani 1 1 d . . . . .
N3 N 0.0563(5) 0.7064(4) 0.2990(3) 0.0322(14) Uani 1 1 d . . . . .
H3 H 0.0645 0.7666 0.3374 0.039 Uiso 1 1 calc R . . . .
N4 N 0.1876(6) 0.5917(4) 0.3397(3) 0.0363(15) Uani 1 1 d . . . . .
H4 H 0.1547 0.5302 0.2986 0.044 Uiso 1 1 calc R . . . .
C33 C 0.0368(7) 0.8065(5) 0.2189(4) 0.0338(17) Uani 1 1 d . . . . .
C34 C -0.0354(8) 0.8629(6) 0.2025(4) 0.0392(19) Uani 1 1 d . . . . .
H34 H -0.1182 0.8412 0.1973 0.047 Uiso 1 1 calc R . . . .
C35 C 0.0100(8) 0.9502(5) 0.1936(4) 0.0371(19) Uani 1 1 d . . . . .
C36 C 0.1297(8) 0.9835(6) 0.2018(4) 0.041(2) Uani 1 1 d . . . . .
H36 H 0.1615 1.0440 0.1964 0.049 Uiso 1 1 calc R . . . .
C37 C 0.2026(7) 0.9280(5) 0.2180(4) 0.0361(18) Uani 1 1 d . . . . .
H37 H 0.2851 0.9509 0.2229 0.043 Uiso 1 1 calc R . . . .
C38 C 0.1604(7) 0.8387(5) 0.2276(4) 0.0336(17) Uani 1 1 d . . . . .
C39 C -0.0137(7) 0.7119(5) 0.2289(4) 0.0366(18) Uani 1 1 d . . . . .
H39A H -0.0982 0.7041 0.2276 0.044 Uiso 1 1 calc R . . . .
H39B H -0.0117 0.6587 0.1890 0.044 Uiso 1 1 calc R . . . .
C41 C -0.0032(7) 0.6236(5) 0.3183(4) 0.0361(18) Uani 1 1 d . . . . .
H41 H -0.0353 0.5660 0.2741 0.043 Uiso 1 1 calc R . . . .
C42 C -0.1080(7) 0.6387(6) 0.3468(4) 0.0391(19) Uani 1 1 d . . . . .
H42A H -0.0799 0.6982 0.3885 0.047 Uiso 1 1 calc R . . . .
H42B H -0.1712 0.6462 0.3090 0.047 Uiso 1 1 calc R . . . .
C43 C -0.1590(7) 0.5531(6) 0.3693(5) 0.045(2) Uani 1 1 d . . . . .
H43A H -0.2227 0.5658 0.3904 0.054 Uiso 1 1 calc R . . . .
H43B H -0.1956 0.4954 0.3262 0.054 Uiso 1 1 calc R . . . .
C44 C -0.0650(8) 0.5329(6) 0.4233(5) 0.046(2) Uani 1 1 d . . . . .
H44A H -0.1014 0.4747 0.4341 0.055 Uiso 1 1 calc R . . . .
H44B H -0.0342 0.5877 0.4685 0.055 Uiso 1 1 calc R . . . .
C45 C 0.0383(7) 0.5178(6) 0.3943(4) 0.0403(19) Uani 1 1 d . . . . .
H45A H 0.0090 0.4590 0.3520 0.048 Uiso 1 1 calc R . . . .
H45B H 0.1006 0.5084 0.4316 0.048 Uiso 1 1 calc R . . . .
C46 C 0.0931(7) 0.6039(5) 0.3727(4) 0.0318(17) Uani 1 1 d . . . . .
H46 H 0.1273 0.6619 0.4166 0.038 Uiso 1 1 calc R . . . .
C48 C 0.2996(7) 0.5868(6) 0.3882(4) 0.0404(19) Uani 1 1 d . . . . .
H48A H 0.2797 0.5364 0.4107 0.048 Uiso 1 1 calc R . . . .
H48B H 0.3384 0.6492 0.4270 0.048 Uiso 1 1 calc R . . . .
C49 C 0.3845(7) 0.5644(5) 0.3468(4) 0.0377(19) Uani 1 1 d . . . . .
C50 C 0.4190(7) 0.6233(5) 0.3065(4) 0.0368(18) Uani 1 1 d . . . . .
C51 C 0.4925(7) 0.5978(5) 0.2647(4) 0.0389(19) Uani 1 1 d . . . . .
H51 H 0.5143 0.6356 0.2359 0.047 Uiso 1 1 calc R . . . .
C52 C 0.5336(8) 0.5188(6) 0.2649(5) 0.046(2) Uani 1 1 d . . . . .
H52 H 0.5836 0.5030 0.2364 0.055 Uiso 1 1 calc R . . . .
C53 C 0.5028(9) 0.4626(6) 0.3061(5) 0.053(2) Uani 1 1 d . . . . .
H53 H 0.5327 0.4089 0.3069 0.064 Uiso 1 1 calc R . . . .
C54 C 0.4280(7) 0.4850(6) 0.3464(5) 0.046(2) Uani 1 1 d . . . . .
H54 H 0.4058 0.4457 0.3742 0.055 Uiso 1 1 calc R . . . .
C57 C -0.1310(11) 0.9934(8) 0.1138(6) 0.064(3) Uani 1 1 d . . . . .
Cu3 Cu 0.47753(10) 0.83833(8) 0.42785(6) 0.0362(3) Uani 1 1 d . . . . .
F7 F 1.1167(5) 0.7434(4) 0.6839(3) 0.0766(19) Uani 1 1 d . . . . .
F8 F 1.0168(7) 0.8369(7) 0.7007(6) 0.175(5) Uani 1 1 d . . . . .
F9 F 1.0680(6) 0.8176(7) 0.6122(5) 0.143(4) Uani 1 1 d . . . . .
O7 O 0.3266(5) 0.8282(4) 0.4451(4) 0.0534(17) Uani 1 1 d . . . . .
O8 O 0.5108(5) 0.7730(4) 0.4966(3) 0.0396(13) Uani 1 1 d . . . . .
O9 O 0.9324(6) 0.7025(5) 0.6197(4) 0.074(2) Uani 1 1 d . . . . .
N5 N 0.4473(5) 0.9181(4) 0.3642(3) 0.0295(13) Uani 1 1 d . . . . .
H5 H 0.3884 0.8751 0.3172 0.035 Uiso 1 1 calc R . . . .
N6 N 0.6422(6) 0.8618(4) 0.4183(3) 0.0380(16) Uani 1 1 d . . . . .
H6A H 0.6958 0.9197 0.4591 0.046 Uiso 1 1 calc R . . . .
C62 C 0.7074(8) 0.7624(5) 0.4930(5) 0.042(2) Uani 1 1 d . . . . .
C63 C 0.8113(8) 0.7441(6) 0.5255(5) 0.047(2) Uani 1 1 d . . . . .
H63 H 0.8713 0.7426 0.5022 0.056 Uiso 1 1 calc R . . . .
C64 C 0.8290(8) 0.7285(7) 0.5894(6) 0.056(3) Uani 1 1 d . . . . .
C65 C 0.7431(9) 0.7295(7) 0.6249(6) 0.066(3) Uani 1 1 d . . . . .
H65 H 0.7568 0.7191 0.6703 0.079 Uiso 1 1 calc R . . . .
C66 C 0.6365(8) 0.7459(7) 0.5930(5) 0.054(2) Uani 1 1 d . . . . .
H66 H 0.5774 0.7470 0.6170 0.065 Uiso 1 1 calc R . . . .
C67 C 0.6156(8) 0.7607(5) 0.5259(5) 0.044(2) Uani 1 1 d . . . . .
C68 C 0.6906(7) 0.7798(6) 0.4215(4) 0.041(2) Uani 1 1 d . . . . .
H68A H 0.7685 0.7921 0.4118 0.049 Uiso 1 1 calc R . . . .
H68B H 0.6354 0.7210 0.3834 0.049 Uiso 1 1 calc R . . . .
C70 C 0.5627(7) 0.9587(5) 0.3506(4) 0.0354(18) Uani 1 1 d . . . . .
H70 H 0.6099 1.0182 0.3918 0.042 Uiso 1 1 calc R . . . .
C71 C 0.5435(7) 0.9864(6) 0.2826(4) 0.043(2) Uani 1 1 d . . . . .
H71A H 0.5019 1.0370 0.2864 0.051 Uiso 1 1 calc R . . . .
H71B H 0.4924 0.9297 0.2411 0.051 Uiso 1 1 calc R . . . .
C72 C 0.6635(7) 1.0236(6) 0.2706(5) 0.045(2) Uani 1 1 d . . . . .
H72A H 0.6491 1.0366 0.2240 0.054 Uiso 1 1 calc R . . . .
H72B H 0.7102 1.0849 0.3090 0.054 Uiso 1 1 calc R . . . .
C73 C 0.7351(8) 0.9515(7) 0.2705(5) 0.050(2) Uani 1 1 d . . . . .
H73A H 0.8137 0.9794 0.2652 0.060 Uiso 1 1 calc R . . . .
H73B H 0.6924 0.8928 0.2288 0.060 Uiso 1 1 calc R . . . .
C74 C 0.7545(8) 0.9243(6) 0.3393(5) 0.046(2) Uani 1 1 d . . . . .
H74A H 0.8044 0.9814 0.3808 0.056 Uiso 1 1 calc R . . . .
H74B H 0.7970 0.8743 0.3362 0.056 Uiso 1 1 calc R . . . .
C75 C 0.6326(7) 0.8857(6) 0.3504(4) 0.0383(19) Uani 1 1 d . . . . .
H75 H 0.5857 0.8259 0.3094 0.046 Uiso 1 1 calc R . . . .
C77 C 0.3966(7) 0.9962(5) 0.3939(4) 0.0391(19) Uani 1 1 d . . . . .
H77A H 0.3834 1.0327 0.3597 0.047 Uiso 1 1 calc R . . . .
H77B H 0.4558 1.0411 0.4394 0.047 Uiso 1 1 calc R . . . .
C78 C 0.2794(7) 0.9595(5) 0.4085(4) 0.0316(17) Uani 1 1 d . . . . .
C79 C 0.2562(7) 0.8851(6) 0.4386(4) 0.0375(18) Uani 1 1 d . . . . .
C80 C 0.1555(7) 0.8708(5) 0.4621(4) 0.0357(18) Uani 1 1 d . . . . .
H80 H 0.1434 0.8253 0.4870 0.043 Uiso 1 1 calc R . . . .
C81 C 0.0721(7) 0.9214(6) 0.4501(4) 0.0397(19) Uani 1 1 d . . . . .
H81 H 0.0032 0.9092 0.4655 0.048 Uiso 1 1 calc R . . . .
C82 C 0.0903(7) 0.9895(6) 0.4155(5) 0.042(2) Uani 1 1 d . . . . .
H82 H 0.0329 1.0231 0.4056 0.050 Uiso 1 1 calc R . . . .
C83 C 0.1939(8) 1.0081(5) 0.3954(4) 0.0401(19) Uani 1 1 d . . . . .
H83 H 0.2068 1.0555 0.3722 0.048 Uiso 1 1 calc R . . . .
C86 C 1.0315(9) 0.7721(7) 0.6526(6) 0.055(3) Uani 1 1 d . . . . .
O10 O 0.3694(10) 0.7965(5) 0.5924(4) 0.097(3) Uani 1 1 d D . . . .
H10 H 0.3774 0.7989 0.5526 0.145 Uiso 1 1 calc GR . . . .
C91 C 0.3116(10) 0.7018(7) 0.5860(6) 0.075(3) Uani 1 1 d D . . . .
H91A H 0.2329 0.6802 0.5497 0.113 Uiso 1 1 calc GR . . . .
H91B H 0.3017 0.6991 0.6324 0.113 Uiso 1 1 calc GR . . . .
H91C H 0.3597 0.6597 0.5715 0.113 Uiso 1 1 calc GR . . . .
O11 O -0.2706(11) 0.5294(8) 0.1000(7) 0.131(4) Uani 1 1 d D . . . .
H11 H -0.2625 0.4992 0.1298 0.196 Uiso 1 1 calc GR . . . .
C94 C -0.3390(13) 0.5844(12) 0.1136(7) 0.113(6) Uani 1 1 d D . . . .
H94A H -0.4215 0.5512 0.0829 0.170 Uiso 1 1 calc GR . . . .
H94B H -0.3106 0.6448 0.1040 0.170 Uiso 1 1 calc GR . . . .
H94C H -0.3362 0.5984 0.1642 0.170 Uiso 1 1 calc GR . . . .
O12 O -0.357(2) 0.3646(18) 0.1341(17) 0.174(12) Uani 0.5 1 d D . P . .
H12A H -0.3503 0.4229 0.1535 0.262 Uiso 0.5 1 calc GR . P . .
C2 C -0.318(3) 0.323(2) 0.1882(15) 0.129(12) Uani 0.5 1 d D . P . .
H2A H -0.2445 0.3670 0.2241 0.194 Uiso 0.5 1 calc GR . P . .
H2B H -0.3038 0.2619 0.1662 0.194 Uiso 0.5 1 calc GR . P . .
H2C H -0.3805 0.3104 0.2115 0.194 Uiso 0.5 1 calc GR . P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 N1 94.9(2) . . ?
O1 Cu1 N2 158.3(2) . . ?
O2 Cu1 O1 87.6(2) . . ?
O2 Cu1 N1 167.7(3) . . ?
O2 Cu1 N2 95.5(2) . . ?
N2 Cu1 N1 86.7(3) . . ?
C5 O1 Cu1 123.5(5) . . ?
C21 O2 Cu1 125.3(5) . . ?
C28 O3 C8 115.8(8) . . ?
Cu1 N1 H1 106.9 . . ?
C10 N1 Cu1 113.0(5) . . ?
C10 N1 H1 106.9 . . ?
C10 N1 C17 114.6(6) . . ?
C17 N1 Cu1 108.2(4) . . ?
C17 N1 H1 106.9 . . ?
Cu1 N2 H2 108.3 . . ?
C12 N2 Cu1 106.6(5) . . ?
C12 N2 H2 108.3 . . ?
C19 N2 Cu1 113.5(5) . . ?
C19 N2 H2 108.3 . . ?
C19 N2 C12 111.6(6) . . ?
C5 C4 C10 118.9(7) . . ?
C9 C4 C5 120.5(8) . . ?
C9 C4 C10 120.5(7) . . ?
O1 C5 C4 123.2(7) . . ?
O1 C5 C6 119.5(7) . . ?
C6 C5 C4 117.3(7) . . ?
C5 C6 H6 118.8 . . ?
C7 C6 C5 122.4(8) . . ?
C7 C6 H6 118.8 . . ?
C6 C7 H7 120.9 . . ?
C6 C7 C8 118.2(8) . . ?
C8 C7 H7 120.9 . . ?
C7 C8 O3 120.0(8) . . ?
C9 C8 O3 118.4(8) . . ?
C9 C8 C7 121.6(8) . . ?
C4 C9 H9 120.0 . . ?
C8 C9 C4 120.0(8) . . ?
C8 C9 H9 120.0 . . ?
N1 C10 C4 113.3(6) . . ?
N1 C10 H10A 108.9 . . ?
N1 C10 H10B 108.9 . . ?
C4 C10 H10A 108.9 . . ?
C4 C10 H10B 108.9 . . ?
H10A C10 H10B 107.7 . . ?
N2 C12 H12 107.9 . . ?
N2 C12 C13 114.3(6) . . ?
N2 C12 C17 107.4(6) . . ?
C13 C12 H12 107.9 . . ?
C13 C12 C17 111.2(7) . . ?
C17 C12 H12 107.9 . . ?
C12 C13 H13A 109.2 . . ?
C12 C13 H13B 109.2 . . ?
C12 C13 C14 111.9(7) . . ?
H13A C13 H13B 107.9 . . ?
C14 C13 H13A 109.2 . . ?
C14 C13 H13B 109.2 . . ?
C13 C14 H14A 109.6 . . ?
C13 C14 H14B 109.6 . . ?
C13 C14 C15 110.1(7) . . ?
H14A C14 H14B 108.2 . . ?
C15 C14 H14A 109.6 . . ?
C15 C14 H14B 109.6 . . ?
C14 C15 H15A 109.4 . . ?
C14 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C16 C15 C14 111.0(7) . . ?
C16 C15 H15A 109.4 . . ?
C16 C15 H15B 109.4 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 C17 110.6(7) . . ?
H16A C16 H16B 108.1 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
N1 C17 C12 108.6(6) . . ?
N1 C17 C16 113.8(6) . . ?
N1 C17 H17 107.8 . . ?
C12 C17 C16 110.9(7) . . ?
C12 C17 H17 107.8 . . ?
C16 C17 H17 107.8 . . ?
N2 C19 H19A 108.7 . . ?
N2 C19 H19B 108.7 . . ?
N2 C19 C20 114.2(7) . . ?
H19A C19 H19B 107.6 . . ?
C20 C19 H19A 108.7 . . ?
C20 C19 H19B 108.7 . . ?
C21 C20 C19 120.0(7) . . ?
C25 C20 C19 120.9(8) . . ?
C25 C20 C21 118.3(8) . . ?
O2 C21 C20 123.0(8) . . ?
O2 C21 C22 119.0(8) . . ?
C22 C21 C20 117.9(7) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 C21 121.0(9) . . ?
C23 C22 H22 119.5 . . ?
C22 C23 H23 119.5 . . ?
C24 C23 C22 121.0(9) . . ?
C24 C23 H23 119.5 . . ?
C23 C24 H24 120.7 . . ?
C25 C24 C23 118.6(8) . . ?
C25 C24 H24 120.7 . . ?
C20 C25 H25 118.5 . . ?
C24 C25 C20 123.0(9) . . ?
C24 C25 H25 118.5 . . ?
F1 C28 F2 106.8(12) . . ?
F1 C28 O3 114.1(10) . . ?
F2 C28 O3 110.7(10) . . ?
F3 C28 F1 108.2(10) . . ?
F3 C28 F2 106.9(10) . . ?
F3 C28 O3 109.8(11) . . ?
O4 Cu2 O5 88.1(2) . . ?
O4 Cu2 N3 174.6(2) . . ?
O4 Cu2 N4 94.7(2) . . ?
O5 Cu2 N3 92.9(2) . . ?
O5 Cu2 N4 169.7(2) . . ?
N3 Cu2 N4 85.3(2) . . ?
C50 O4 Cu2 120.9(5) . . ?
C38 O5 Cu2 125.5(5) . . ?
C57 O6 C35 118.3(7) . . ?
Cu2 N3 H3 107.7 . . ?
C39 N3 Cu2 111.5(5) . . ?
C39 N3 H3 107.7 . . ?
C41 N3 Cu2 109.0(5) . . ?
C41 N3 H3 107.7 . . ?
C41 N3 C39 113.0(6) . . ?
Cu2 N4 H4 107.7 . . ?
C46 N4 Cu2 106.6(4) . . ?
C46 N4 H4 107.7 . . ?
C46 N4 C48 115.4(6) . . ?
C48 N4 Cu2 111.3(5) . . ?
C48 N4 H4 107.7 . . ?
C34 C33 C38 119.8(7) . . ?
C34 C33 C39 120.7(7) . . ?
C38 C33 C39 119.5(7) . . ?
C33 C34 H34 119.3 . . ?
C33 C34 C35 121.3(8) . . ?
C35 C34 H34 119.3 . . ?
C34 C35 O6 121.1(7) . . ?
C36 C35 O6 118.5(7) . . ?
C36 C35 C34 120.3(7) . . ?
C35 C36 H36 120.5 . . ?
C37 C36 C35 119.0(8) . . ?
C37 C36 H36 120.5 . . ?
C36 C37 H37 118.6 . . ?
C36 C37 C38 122.7(8) . . ?
C38 C37 H37 118.6 . . ?
O5 C38 C33 123.2(7) . . ?
O5 C38 C37 119.8(7) . . ?
C37 C38 C33 116.9(7) . . ?
N3 C39 C33 110.9(6) . . ?
N3 C39 H39A 109.5 . . ?
N3 C39 H39B 109.5 . . ?
C33 C39 H39A 109.5 . . ?
C33 C39 H39B 109.5 . . ?
H39A C39 H39B 108.1 . . ?
N3 C41 H41 107.9 . . ?
N3 C41 C42 113.6(6) . . ?
N3 C41 C46 107.3(6) . . ?
C42 C41 H41 107.9 . . ?
C46 C41 H41 107.9 . . ?
C46 C41 C42 111.9(6) . . ?
C41 C42 H42A 109.6 . . ?
C41 C42 H42B 109.6 . . ?
H42A C42 H42B 108.2 . . ?
C43 C42 C41 110.1(6) . . ?
C43 C42 H42A 109.6 . . ?
C43 C42 H42B 109.6 . . ?
C42 C43 H43A 109.1 . . ?
C42 C43 H43B 109.1 . . ?
H43A C43 H43B 107.8 . . ?
C44 C43 C42 112.5(7) . . ?
C44 C43 H43A 109.1 . . ?
C44 C43 H43B 109.1 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 C45 110.9(7) . . ?
H44A C44 H44B 108.0 . . ?
C45 C44 H44A 109.5 . . ?
C45 C44 H44B 109.5 . . ?
C44 C45 H45A 109.3 . . ?
C44 C45 H45B 109.3 . . ?
C44 C45 C46 111.4(6) . . ?
H45A C45 H45B 108.0 . . ?
C46 C45 H45A 109.3 . . ?
C46 C45 H45B 109.3 . . ?
N4 C46 C41 106.6(6) . . ?
N4 C46 C45 114.5(6) . . ?
N4 C46 H46 108.4 . . ?
C41 C46 C45 110.3(6) . . ?
C41 C46 H46 108.4 . . ?
C45 C46 H46 108.4 . . ?
N4 C48 H48A 109.5 . . ?
N4 C48 H48B 109.5 . . ?
N4 C48 C49 110.6(6) . . ?
H48A C48 H48B 108.1 . . ?
C49 C48 H48A 109.5 . . ?
C49 C48 H48B 109.5 . . ?
C50 C49 C48 119.5(7) . . ?
C54 C49 C48 121.4(8) . . ?
C54 C49 C50 119.2(8) . . ?
O4 C50 C49 121.2(7) . . ?
O4 C50 C51 120.2(7) . . ?
C51 C50 C49 118.6(7) . . ?
C50 C51 H51 119.5 . . ?
C52 C51 C50 121.0(8) . . ?
C52 C51 H51 119.5 . . ?
C51 C52 H52 119.7 . . ?
C51 C52 C53 120.5(8) . . ?
C53 C52 H52 119.7 . . ?
C52 C53 H53 120.3 . . ?
C52 C53 C54 119.4(8) . . ?
C54 C53 H53 120.3 . . ?
C49 C54 H54 119.4 . . ?
C53 C54 C49 121.2(8) . . ?
C53 C54 H54 119.4 . . ?
F4 C57 F5 107.8(9) . . ?
F4 C57 F6 108.0(8) . . ?
F4 C57 O6 109.2(9) . . ?
F6 C57 F5 105.4(9) . . ?
O6 C57 F5 113.2(8) . . ?
O6 C57 F6 113.0(9) . . ?
O7 Cu3 N5 92.8(2) . . ?
O7 Cu3 N6 174.0(3) . . ?
O8 Cu3 O7 86.3(2) . . ?
O8 Cu3 N5 174.4(2) . . ?
O8 Cu3 N6 93.5(3) . . ?
N5 Cu3 N6 86.8(3) . . ?
C79 O7 Cu3 129.0(5) . . ?
C67 O8 Cu3 127.0(5) . . ?
C86 O9 C64 116.9(7) . . ?
Cu3 N5 H5 108.1 . . ?
C70 N5 Cu3 108.4(4) . . ?
C70 N5 H5 108.1 . . ?
C77 N5 Cu3 113.0(5) . . ?
C77 N5 H5 108.1 . . ?
C77 N5 C70 111.1(6) . . ?
Cu3 N6 H6A 108.2 . . ?
C68 N6 Cu3 112.2(5) . . ?
C68 N6 H6A 108.2 . . ?
C68 N6 C75 114.5(6) . . ?
C75 N6 Cu3 105.4(5) . . ?
C75 N6 H6A 108.2 . . ?
C63 C62 C67 119.6(8) . . ?
C63 C62 C68 120.0(8) . . ?
C67 C62 C68 120.4(7) . . ?
C62 C63 H63 119.4 . . ?
C64 C63 C62 121.3(9) . . ?
C64 C63 H63 119.4 . . ?
C63 C64 O9 120.6(9) . . ?
C63 C64 C65 121.0(9) . . ?
C65 C64 O9 118.2(9) . . ?
C64 C65 H65 120.4 . . ?
C64 C65 C66 119.1(9) . . ?
C66 C65 H65 120.5 . . ?
C65 C66 H66 119.7 . . ?
C65 C66 C67 120.7(9) . . ?
C67 C66 H66 119.7 . . ?
O8 C67 C62 123.4(8) . . ?
O8 C67 C66 118.4(9) . . ?
C66 C67 C62 118.2(8) . . ?
N6 C68 C62 112.9(7) . . ?
N6 C68 H68A 109.0 . . ?
N6 C68 H68B 109.0 . . ?
C62 C68 H68A 109.0 . . ?
C62 C68 H68B 109.0 . . ?
H68A C68 H68B 107.8 . . ?
N5 C70 H70 107.8 . . ?
N5 C70 C71 112.9(6) . . ?
N5 C70 C75 107.7(6) . . ?
C71 C70 H70 107.8 . . ?
C71 C70 C75 112.5(6) . . ?
C75 C70 H70 107.8 . . ?
C70 C71 H71A 109.6 . . ?
C70 C71 H71B 109.6 . . ?
C70 C71 C72 110.2(7) . . ?
H71A C71 H71B 108.1 . . ?
C72 C71 H71A 109.6 . . ?
C72 C71 H71B 109.6 . . ?
C71 C72 H72A 109.3 . . ?
C71 C72 H72B 109.3 . . ?
H72A C72 H72B 108.0 . . ?
C73 C72 C71 111.6(7) . . ?
C73 C72 H72A 109.3 . . ?
C73 C72 H72B 109.3 . . ?
C72 C73 H73A 109.2 . . ?
C72 C73 H73B 109.2 . . ?
C72 C73 C74 111.9(7) . . ?
H73A C73 H73B 107.9 . . ?
C74 C73 H73A 109.2 . . ?
C74 C73 H73B 109.2 . . ?
C73 C74 H74A 109.7 . . ?
C73 C74 H74B 109.7 . . ?
C73 C74 C75 109.8(7) . . ?
H74A C74 H74B 108.2 . . ?
C75 C74 H74A 109.7 . . ?
C75 C74 H74B 109.7 . . ?
N6 C75 C70 107.6(6) . . ?
N6 C75 C74 113.9(7) . . ?
N6 C75 H75 108.2 . . ?
C70 C75 C74 110.5(7) . . ?
C70 C75 H75 108.2 . . ?
C74 C75 H75 108.2 . . ?
N5 C77 H77A 108.8 . . ?
N5 C77 H77B 108.8 . . ?
N5 C77 C78 113.6(6) . . ?
H77A C77 H77B 107.7 . . ?
C78 C77 H77A 108.8 . . ?
C78 C77 H77B 108.8 . . ?
C79 C78 C77 124.1(7) . . ?
C83 C78 C77 117.0(7) . . ?
C83 C78 C79 118.7(7) . . ?
O7 C79 C78 122.2(7) . . ?
O7 C79 C80 119.4(7) . . ?
C80 C79 C78 118.4(7) . . ?
C79 C80 H80 119.1 . . ?
C81 C80 C79 121.8(7) . . ?
C81 C80 H80 119.1 . . ?
C80 C81 H81 120.2 . . ?
C82 C81 C80 119.6(8) . . ?
C82 C81 H81 120.2 . . ?
C81 C82 H82 120.5 . . ?
C81 C82 C83 119.0(8) . . ?
C83 C82 H82 120.5 . . ?
C78 C83 H83 119.0 . . ?
C82 C83 C78 122.0(7) . . ?
C82 C83 H83 119.0 . . ?
F7 C86 O9 112.5(8) . . ?
F8 C86 F7 106.8(10) . . ?
F8 C86 F9 103.2(10) . . ?
F8 C86 O9 110.7(10) . . ?
F9 C86 F7 108.9(9) . . ?
F9 C86 O9 114.1(10) . . ?
C91 O10 H10 109.5 . . ?
O10 C91 H91A 109.5 . . ?
O10 C91 H91B 109.5 . . ?
O10 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C94 O11 H11 109.5 . . ?
O11 C94 H94A 109.5 . . ?
O11 C94 H94B 109.5 . . ?
O11 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C2 O12 H12A 109.5 . . ?
O12 C2 H2A 109.5 . . ?
O12 C2 H2B 109.5 . . ?
O12 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 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 O1 1.925(5) . ?
Cu1 O2 1.903(5) . ?
Cu1 N1 2.000(6) . ?
Cu1 N2 1.999(6) . ?
F1 C28 1.320(13) . ?
F2 C28 1.329(14) . ?
F3 C28 1.301(12) . ?
O1 C5 1.330(9) . ?
O2 C21 1.321(9) . ?
O3 C8 1.425(10) . ?
O3 C28 1.341(13) . ?
N1 H1 1.0000 . ?
N1 C10 1.484(9) . ?
N1 C17 1.499(10) . ?
N2 H2 1.0000 . ?
N2 C12 1.499(10) . ?
N2 C19 1.473(9) . ?
C4 C5 1.409(11) . ?
C4 C9 1.378(11) . ?
C4 C10 1.493(11) . ?
C5 C6 1.403(11) . ?
C6 H6 0.9500 . ?
C6 C7 1.379(11) . ?
C7 H7 0.9500 . ?
C7 C8 1.380(11) . ?
C8 C9 1.376(11) . ?
C9 H9 0.9500 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C12 H12 1.0000 . ?
C12 C13 1.516(10) . ?
C12 C17 1.519(10) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.541(11) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.542(12) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.522(11) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.525(11) . ?
C17 H17 1.0000 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.518(11) . ?
C20 C21 1.416(12) . ?
C20 C25 1.387(10) . ?
C21 C22 1.410(11) . ?
C22 H22 0.9500 . ?
C22 C23 1.376(11) . ?
C23 H23 0.9500 . ?
C23 C24 1.372(13) . ?
C24 H24 0.9500 . ?
C24 C25 1.372(12) . ?
C25 H25 0.9500 . ?
Cu2 O4 1.909(5) . ?
Cu2 O5 1.934(5) . ?
Cu2 N3 2.000(6) . ?
Cu2 N4 2.009(6) . ?
F4 C57 1.316(10) . ?
F5 C57 1.346(12) . ?
F6 C57 1.340(11) . ?
O4 C50 1.350(8) . ?
O5 C38 1.339(9) . ?
O6 C35 1.421(9) . ?
O6 C57 1.333(12) . ?
N3 H3 1.0000 . ?
N3 C39 1.499(9) . ?
N3 C41 1.483(9) . ?
N4 H4 1.0000 . ?
N4 C46 1.467(9) . ?
N4 C48 1.495(9) . ?
C33 C34 1.376(10) . ?
C33 C38 1.414(10) . ?
C33 C39 1.502(10) . ?
C34 H34 0.9500 . ?
C34 C35 1.379(10) . ?
C35 C36 1.374(11) . ?
C36 H36 0.9500 . ?
C36 C37 1.369(10) . ?
C37 H37 0.9500 . ?
C37 C38 1.406(10) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C41 H41 1.0000 . ?
C41 C42 1.538(10) . ?
C41 C46 1.531(10) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.521(10) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.512(11) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.526(11) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.530(10) . ?
C46 H46 1.0000 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.502(11) . ?
C49 C50 1.406(11) . ?
C49 C54 1.397(10) . ?
C50 C51 1.403(10) . ?
C51 H51 0.9500 . ?
C51 C52 1.377(10) . ?
C52 H52 0.9500 . ?
C52 C53 1.379(12) . ?
C53 H53 0.9500 . ?
C53 C54 1.386(12) . ?
C54 H54 0.9500 . ?
Cu3 O7 1.907(6) . ?
Cu3 O8 1.906(5) . ?
Cu3 N5 1.987(6) . ?
Cu3 N6 1.998(6) . ?
F7 C86 1.286(10) . ?
F8 C86 1.264(12) . ?
F9 C86 1.281(11) . ?
O7 C79 1.331(9) . ?
O8 C67 1.331(9) . ?
O9 C64 1.427(10) . ?
O9 C86 1.304(11) . ?
N5 H5 1.0000 . ?
N5 C70 1.508(9) . ?
N5 C77 1.491(8) . ?
N6 H6A 1.0000 . ?
N6 C68 1.475(9) . ?
N6 C75 1.487(10) . ?
C62 C63 1.385(11) . ?
C62 C67 1.415(12) . ?
C62 C68 1.503(11) . ?
C63 H63 0.9500 . ?
C63 C64 1.345(12) . ?
C64 C65 1.389(14) . ?
C65 H65 0.9500 . ?
C65 C66 1.394(12) . ?
C66 H66 0.9500 . ?
C66 C67 1.400(12) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C70 H70 1.0000 . ?
C70 C71 1.511(10) . ?
C70 C75 1.515(10) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.530(11) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C73 1.518(11) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.524(11) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C75 1.546(11) . ?
C75 H75 1.0000 . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C78 1.522(10) . ?
C78 C79 1.407(10) . ?
C78 C83 1.394(10) . ?
C79 C80 1.395(10) . ?
C80 H80 0.9500 . ?
C80 C81 1.393(10) . ?
C81 H81 0.9500 . ?
C81 C82 1.381(11) . ?
C82 H82 0.9500 . ?
C82 C83 1.393(11) . ?
C83 H83 0.9500 . ?
O10 H10 0.8400 . ?
O10 C91 1.400(10) . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
O11 H11 0.8400 . ?
O11 C94 1.308(11) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
O12 H12A 0.8400 . ?
O12 C2 1.425(18) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
