#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:23:57 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179108 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/70/4307022.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_4307022
loop_
_publ_author_name
'Bhavesh A. Gandhi'
'Omar Green'
'Judith N. Burstyn'
_publ_contact_author_address
;University of Wisconsin-Madison
Department of Chemistry
1101 University Ave
Madison, WI 53706
;
_publ_contact_author_email       burstyn@chem.wisc.edu
_publ_contact_author_fax         608-262-6143
_publ_contact_author_name        'Judith N. Burstyn'
_publ_contact_author_phone       608-262-0328
_publ_section_title
;
Facile Oxidation-Based Synthesis of Sterically Encumbered Four-Coordinate
Bis(2,9-di-tert-butyl-1,10-phenanthroline)copper(I) and Related
Three-Coordinate Copper(I) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3816
_journal_page_last               3825
_journal_paper_doi               10.1021/ic0615224
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C41 H50 B Cl2 Cu F4 N4'
_chemical_formula_weight         820.10
_chemical_name_systematic
; 
 bis(2,9-di-tert-butyl-1,10-phenanthroline)copper(I) 
tetrafluoroborate dichloromethane 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.4590(11)
_cell_angle_beta                 91.1900(12)
_cell_angle_gamma                98.8850(12)
_cell_formula_units_Z            4
_cell_length_a                   14.7544(9)
_cell_length_b                   15.1383(9)
_cell_length_c                   17.9557(11)
_cell_measurement_temperature    100(2)
_cell_volume                     3961.3(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0407
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            28970
_diffrn_reflns_theta_full        26.48
_diffrn_reflns_theta_max         26.48
_diffrn_reflns_theta_min         1.13
_exptl_absorpt_coefficient_mu    0.740
_exptl_absorpt_correction_T_max  0.9364
_exptl_absorpt_correction_T_min  0.7318
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(TWINABS V.2.05, Bruker AXS(2004))'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.430
_refine_diff_density_min         -1.504
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     980
_refine_ls_number_reflns         28973
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0539
_refine_ls_shift/su_max          0.112
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0912P)²+1.4631P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1425
_refine_ls_wR_factor_ref         0.1489
_reflns_number_gt                24350
_reflns_number_total             28973
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0615224si20060811_013901.cif
_cod_data_source_block           dtp2CuBC24F20
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4307022
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.20675(2) 0.32602(2) 0.11957(2) 0.01594(9) Uani 1 1 d . . .
Cu2 Cu 0.69361(2) 0.82677(2) 0.38125(2) 0.01597(9) Uani 1 1 d . . .
Cl1 Cl 0.5513(2) 0.13060(12) 0.28049(9) 0.1522(10) Uani 1 1 d . . .
Cl2 Cl 0.62965(9) 0.30238(9) 0.21544(11) 0.0877(5) Uani 1 1 d . . .
Cl3 Cl 0.12603(10) 0.63894(8) 0.22548(7) 0.0712(4) Uani 1 1 d . . .
Cl4 Cl 0.10975(8) 0.80963(8) 0.29221(8) 0.0682(4) Uani 1 1 d . . .
F1 F 0.78830(11) 0.33882(12) 0.42785(11) 0.0304(4) Uani 1 1 d . . .
F2 F 0.81662(12) 0.33686(13) 0.55292(11) 0.0331(5) Uani 1 1 d . . .
F3 F 0.90156(10) 0.43947(11) 0.48115(10) 0.0203(4) Uani 1 1 d . . .
F4 F 0.75096(10) 0.44922(12) 0.50120(10) 0.0264(4) Uani 1 1 d . . .
F5 F 0.30569(12) 0.85111(14) -0.06757(11) 0.0367(5) Uani 1 1 d . . .
F6 F 0.27443(12) 0.83591(12) 0.05553(11) 0.0316(4) Uani 1 1 d . . .
F7 F 0.39467(10) 0.93722(11) 0.01803(10) 0.0220(4) Uani 1 1 d . . .
F8 F 0.24743(11) 0.95980(13) -0.00529(11) 0.0298(4) Uani 1 1 d . . .
N1 N 0.18396(15) 0.38638(15) 0.22055(14) 0.0162(5) Uani 1 1 d . . .
N2 N 0.06327(14) 0.28901(15) 0.11305(14) 0.0144(5) Uani 1 1 d . . .
N3 N 0.29598(14) 0.23241(15) 0.10691(13) 0.0148(5) Uani 1 1 d . . .
N4 N 0.28317(14) 0.39666(15) 0.03456(13) 0.0137(5) Uani 1 1 d . . .
N5 N 0.78740(14) 0.73549(15) 0.39139(13) 0.0140(5) Uani 1 1 d . . .
N6 N 0.77551(14) 0.90007(15) 0.46487(14) 0.0143(5) Uani 1 1 d . . .
N7 N 0.66055(14) 0.88275(14) 0.27923(14) 0.0138(5) Uani 1 1 d . . .
N8 N 0.55081(14) 0.78442(14) 0.38731(14) 0.0134(5) Uani 1 1 d . . .
C1 C 0.2398(2) 0.43115(18) 0.27318(17) 0.0191(6) Uani 1 1 d . . .
C2 C 0.2059(2) 0.4555(2) 0.34223(18) 0.0261(7) Uani 1 1 d . . .
H2 H 0.2469 0.4856 0.3790 0.031 Uiso 1 1 calc R . .
C3 C 0.1148(2) 0.4359(2) 0.35606(18) 0.0272(7) Uani 1 1 d . . .
H3 H 0.0923 0.4520 0.4026 0.033 Uiso 1 1 calc R . .
C4 C 0.0542(2) 0.3919(2) 0.30179(17) 0.0226(7) Uani 1 1 d . . .
C5 C -0.0416(2) 0.3728(2) 0.31475(19) 0.0261(7) Uani 1 1 d . . .
H5 H -0.0651 0.3914 0.3602 0.031 Uiso 1 1 calc R . .
C6 C -0.09886(19) 0.3289(2) 0.26342(19) 0.0238(7) Uani 1 1 d . . .
H6 H -0.1626 0.3162 0.2730 0.029 Uiso 1 1 calc R . .
C7 C -0.06525(19) 0.30085(19) 0.19422(18) 0.0206(7) Uani 1 1 d . . .
C8 C -0.12490(19) 0.25574(19) 0.13985(18) 0.0217(7) Uani 1 1 d . . .
H8 H -0.1890 0.2437 0.1482 0.026 Uiso 1 1 calc R . .
C9 C -0.09089(18) 0.22936(19) 0.07523(19) 0.0205(7) Uani 1 1 d . . .
H9 H -0.1313 0.1991 0.0382 0.025 Uiso 1 1 calc R . .
C10 C 0.00396(18) 0.24649(18) 0.06266(18) 0.0182(6) Uani 1 1 d . . .
C11 C 0.02951(18) 0.31758(18) 0.17878(17) 0.0170(6) Uani 1 1 d . . .
C12 C 0.09103(18) 0.36622(19) 0.23388(17) 0.0179(6) Uani 1 1 d . . .
C13 C 0.34154(19) 0.46120(19) 0.25733(17) 0.0187(6) Uani 1 1 d . . .
C14 C 0.3948(2) 0.5101(2) 0.32342(18) 0.0258(7) Uani 1 1 d . . .
H14A H 0.3915 0.4702 0.3664 0.039 Uiso 1 1 calc R . .
H14B H 0.3679 0.5634 0.3361 0.039 Uiso 1 1 calc R . .
H14C H 0.4591 0.5279 0.3101 0.039 Uiso 1 1 calc R . .
C15 C 0.3894(2) 0.3817(2) 0.2370(2) 0.0281(7) Uani 1 1 d . . .
H15A H 0.3592 0.3510 0.1928 0.042 Uiso 1 1 calc R . .
H15B H 0.3858 0.3401 0.2787 0.042 Uiso 1 1 calc R . .
H15C H 0.4539 0.4032 0.2264 0.042 Uiso 1 1 calc R . .
C16 C 0.3495(2) 0.5276(2) 0.19271(19) 0.0264(7) Uani 1 1 d . . .
H16A H 0.4145 0.5478 0.1828 0.040 Uiso 1 1 calc R . .
H16B H 0.3201 0.5791 0.2060 0.040 Uiso 1 1 calc R . .
H16C H 0.3192 0.4981 0.1480 0.040 Uiso 1 1 calc R . .
C17 C 0.03381(19) 0.2123(2) -0.01347(18) 0.0205(6) Uani 1 1 d . . .
C18 C 0.1344(2) 0.2309(3) -0.0277(2) 0.0385(9) Uani 1 1 d . . .
H18A H 0.1677 0.2022 0.0106 0.058 Uiso 1 1 calc R . .
H18B H 0.1551 0.2956 -0.0262 0.058 Uiso 1 1 calc R . .
H18C H 0.1462 0.2070 -0.0768 0.058 Uiso 1 1 calc R . .
C19 C -0.0009(2) 0.1135(2) -0.0209(2) 0.0393(9) Uani 1 1 d . . .
H19A H 0.0126 0.0926 -0.0706 0.059 Uiso 1 1 calc R . .
H19B H -0.0674 0.1026 -0.0137 0.059 Uiso 1 1 calc R . .
H19C H 0.0294 0.0812 0.0169 0.059 Uiso 1 1 calc R . .
C20 C -0.0148(2) 0.2611(2) -0.0755(2) 0.0381(8) Uani 1 1 d . . .
H20A H 0.0015 0.3260 -0.0686 0.057 Uiso 1 1 calc R . .
H20B H -0.0814 0.2442 -0.0723 0.057 Uiso 1 1 calc R . .
H20C H 0.0051 0.2438 -0.1245 0.057 Uiso 1 1 calc R . .
C21 C 0.30091(18) 0.15314(18) 0.13796(16) 0.0159(6) Uani 1 1 d . . .
C22 C 0.3694(2) 0.1029(2) 0.1174(2) 0.0253(7) Uani 1 1 d . . .
H22 H 0.3710 0.0461 0.1390 0.030 Uiso 1 1 calc R . .
C23 C 0.4332(2) 0.1348(2) 0.06676(19) 0.0250(7) Uani 1 1 d . . .
H23 H 0.4789 0.1004 0.0529 0.030 Uiso 1 1 calc R . .
C24 C 0.43116(18) 0.21853(19) 0.03536(18) 0.0192(6) Uani 1 1 d . . .
C25 C 0.49906(19) 0.2539(2) -0.01669(18) 0.0224(7) Uani 1 1 d . . .
H25 H 0.5472 0.2214 -0.0283 0.027 Uiso 1 1 calc R . .
C26 C 0.49521(19) 0.3326(2) -0.04922(18) 0.0217(7) Uani 1 1 d . . .
H26 H 0.5408 0.3559 -0.0835 0.026 Uiso 1 1 calc R . .
C27 C 0.42219(18) 0.38162(18) -0.03235(17) 0.0160(6) Uani 1 1 d . . .
C28 C 0.41727(18) 0.4634(2) -0.06729(18) 0.0213(7) Uani 1 1 d . . .
H28 H 0.4633 0.4874 -0.1009 0.026 Uiso 1 1 calc R . .
C29 C 0.34620(18) 0.50818(19) -0.05273(18) 0.0203(6) Uani 1 1 d . . .
H29 H 0.3419 0.5630 -0.0769 0.024 Uiso 1 1 calc R . .
C30 C 0.27887(18) 0.47298(18) -0.00154(17) 0.0164(6) Uani 1 1 d . . .
C31 C 0.35403(17) 0.34970(18) 0.01851(16) 0.0147(6) Uani 1 1 d . . .
C32 C 0.35979(17) 0.26540(18) 0.05520(16) 0.0146(6) Uani 1 1 d . . .
C33 C 0.23255(19) 0.11279(19) 0.19668(18) 0.0214(7) Uani 1 1 d . . .
C34 C 0.2552(3) 0.0264(3) 0.2283(3) 0.0546(12) Uani 1 1 d . . .
H34A H 0.3144 0.0380 0.2550 0.082 Uiso 1 1 calc R . .
H34B H 0.2584 -0.0165 0.1876 0.082 Uiso 1 1 calc R . .
H34C H 0.2073 0.0017 0.2627 0.082 Uiso 1 1 calc R . .
C35 C 0.2253(4) 0.1773(3) 0.2594(2) 0.0637(14) Uani 1 1 d . . .
H35A H 0.1776 0.1511 0.2933 0.096 Uiso 1 1 calc R . .
H35B H 0.2093 0.2330 0.2392 0.096 Uiso 1 1 calc R . .
H35C H 0.2842 0.1900 0.2866 0.096 Uiso 1 1 calc R . .
C36 C 0.1384(3) 0.0905(3) 0.1564(3) 0.0570(12) Uani 1 1 d . . .
H36A H 0.0924 0.0643 0.1918 0.086 Uiso 1 1 calc R . .
H36B H 0.1423 0.0477 0.1158 0.086 Uiso 1 1 calc R . .
H36C H 0.1205 0.1453 0.1360 0.086 Uiso 1 1 calc R . .
C37 C 0.19974(18) 0.52846(18) 0.00668(18) 0.0180(6) Uani 1 1 d . . .
C38 C 0.12887(19) 0.49238(19) 0.06352(17) 0.0196(6) Uani 1 1 d . . .
H38A H 0.0829 0.5325 0.0672 0.029 Uiso 1 1 calc R . .
H38B H 0.1592 0.4887 0.1122 0.029 Uiso 1 1 calc R . .
H38C H 0.0987 0.4327 0.0478 0.029 Uiso 1 1 calc R . .
C39 C 0.24006(19) 0.62533(18) 0.02887(19) 0.0212(7) Uani 1 1 d . . .
H39A H 0.1902 0.6608 0.0335 0.032 Uiso 1 1 calc R . .
H39B H 0.2822 0.6512 -0.0095 0.032 Uiso 1 1 calc R . .
H39C H 0.2734 0.6256 0.0767 0.032 Uiso 1 1 calc R . .
C40 C 0.15000(19) 0.5284(2) -0.06929(18) 0.0222(7) Uani 1 1 d . . .
H40A H 0.1293 0.4667 -0.0859 0.033 Uiso 1 1 calc R . .
H40B H 0.1921 0.5590 -0.1057 0.033 Uiso 1 1 calc R . .
H40C H 0.0969 0.5597 -0.0648 0.033 Uiso 1 1 calc R . .
C41 C 0.79336(18) 0.65533(19) 0.36033(16) 0.0155(6) Uani 1 1 d . . .
C42 C 0.85995(18) 0.60381(18) 0.38541(18) 0.0185(6) Uani 1 1 d . . .
H42 H 0.8600 0.5458 0.3648 0.022 Uiso 1 1 calc R . .
C43 C 0.92366(18) 0.63588(19) 0.43836(18) 0.0204(7) Uani 1 1 d . . .
H43 H 0.9685 0.6009 0.4544 0.025 Uiso 1 1 calc R . .
C44 C 0.92280(18) 0.72104(19) 0.46925(17) 0.0174(6) Uani 1 1 d . . .
C45 C 0.99212(18) 0.7577(2) 0.52218(18) 0.0216(7) Uani 1 1 d . . .
H45 H 1.0398 0.7250 0.5359 0.026 Uiso 1 1 calc R . .
C46 C 0.98978(19) 0.8384(2) 0.55243(19) 0.0250(7) Uani 1 1 d . . .
H46 H 1.0369 0.8632 0.5867 0.030 Uiso 1 1 calc R . .
C47 C 0.91781(18) 0.8876(2) 0.53402(18) 0.0210(7) Uani 1 1 d . . .
C48 C 0.91462(19) 0.9716(2) 0.56727(19) 0.0246(7) Uani 1 1 d . . .
H48 H 0.9617 0.9972 0.6014 0.030 Uiso 1 1 calc R . .
C49 C 0.84364(19) 1.0156(2) 0.55007(18) 0.0230(7) Uani 1 1 d . . .
H49 H 0.8417 1.0725 0.5722 0.028 Uiso 1 1 calc R . .
C50 C 0.77247(18) 0.97848(19) 0.49993(17) 0.0181(6) Uani 1 1 d . . .
C51 C 0.84775(17) 0.85425(18) 0.48150(17) 0.0154(6) Uani 1 1 d . . .
C52 C 0.85133(17) 0.76828(18) 0.44646(16) 0.0146(6) Uani 1 1 d . . .
C53 C 0.73290(18) 0.61504(19) 0.29380(18) 0.0195(6) Uani 1 1 d . . .
C54 C 0.6842(2) 0.5200(2) 0.3149(2) 0.0298(7) Uani 1 1 d . . .
H54A H 0.7305 0.4820 0.3270 0.045 Uiso 1 1 calc R . .
H54B H 0.6458 0.4936 0.2727 0.045 Uiso 1 1 calc R . .
H54C H 0.6457 0.5245 0.3582 0.045 Uiso 1 1 calc R . .
C55 C 0.7976(2) 0.6065(2) 0.22897(18) 0.0287(7) Uani 1 1 d . . .
H55A H 0.8314 0.6656 0.2175 0.043 Uiso 1 1 calc R . .
H55B H 0.7615 0.5822 0.1850 0.043 Uiso 1 1 calc R . .
H55C H 0.8410 0.5664 0.2431 0.043 Uiso 1 1 calc R . .
C56 C 0.6606(2) 0.6693(2) 0.26777(18) 0.0249(7) Uani 1 1 d . . .
H56A H 0.6182 0.6748 0.3083 0.037 Uiso 1 1 calc R . .
H56B H 0.6265 0.6393 0.2249 0.037 Uiso 1 1 calc R . .
H56C H 0.6902 0.7290 0.2533 0.037 Uiso 1 1 calc R . .
C57 C 0.69357(19) 1.03259(19) 0.49059(18) 0.0196(6) Uani 1 1 d . . .
C58 C 0.61787(19) 0.9941(2) 0.4356(2) 0.0255(7) Uani 1 1 d . . .
H58A H 0.6437 0.9899 0.3861 0.038 Uiso 1 1 calc R . .
H58B H 0.5708 1.0332 0.4336 0.038 Uiso 1 1 calc R . .
H58C H 0.5904 0.9344 0.4516 0.038 Uiso 1 1 calc R . .
C59 C 0.7316(2) 1.12872(19) 0.46651(19) 0.0244(7) Uani 1 1 d . . .
H59A H 0.7658 1.1265 0.4205 0.037 Uiso 1 1 calc R . .
H59B H 0.7724 1.1585 0.5059 0.037 Uiso 1 1 calc R . .
H59C H 0.6805 1.1621 0.4578 0.037 Uiso 1 1 calc R . .
C60 C 0.6500(2) 1.0370(2) 0.56788(18) 0.0256(7) Uani 1 1 d . . .
H60A H 0.5959 1.0671 0.5635 0.038 Uiso 1 1 calc R . .
H60B H 0.6948 1.0704 0.6028 0.038 Uiso 1 1 calc R . .
H60C H 0.6316 0.9762 0.5863 0.038 Uiso 1 1 calc R . .
C61 C 0.71080(18) 0.92727(18) 0.22560(17) 0.0171(6) Uani 1 1 d . . .
C62 C 0.67020(19) 0.9491(2) 0.15831(18) 0.0226(7) Uani 1 1 d . . .
H62 H 0.7074 0.9792 0.1210 0.027 Uiso 1 1 calc R . .
C63 C 0.57842(19) 0.9277(2) 0.14589(18) 0.0237(7) Uani 1 1 d . . .
H63 H 0.5514 0.9430 0.1002 0.028 Uiso 1 1 calc R . .
C64 C 0.52391(18) 0.88305(19) 0.20098(17) 0.0183(6) Uani 1 1 d . . .
C65 C 0.42646(18) 0.86055(19) 0.18912(17) 0.0206(6) Uani 1 1 d . . .
H65 H 0.3989 0.8762 0.1438 0.025 Uiso 1 1 calc R . .
C66 C 0.37421(19) 0.8175(2) 0.24178(18) 0.0204(6) Uani 1 1 d . . .
H66 H 0.3097 0.8038 0.2340 0.025 Uiso 1 1 calc R . .
C67 C 0.41525(18) 0.79195(18) 0.30979(17) 0.0160(6) Uani 1 1 d . . .
C68 C 0.36084(18) 0.74656(18) 0.36479(17) 0.0184(6) Uani 1 1 d . . .
H68 H 0.2962 0.7335 0.3576 0.022 Uiso 1 1 calc R . .
C69 C 0.40089(18) 0.72125(19) 0.42843(17) 0.0172(6) Uani 1 1 d . . .
H69 H 0.3639 0.6917 0.4662 0.021 Uiso 1 1 calc R . .
C70 C 0.49725(18) 0.73868(18) 0.43858(16) 0.0148(6) Uani 1 1 d . . .
C71 C 0.51098(17) 0.81178(18) 0.32356(16) 0.0152(6) Uani 1 1 d . . .
C72 C 0.56763(17) 0.86024(18) 0.26738(17) 0.0152(6) Uani 1 1 d . . .
C73 C 0.81494(19) 0.9565(2) 0.23836(17) 0.0198(6) Uani 1 1 d . . .
C74 C 0.8300(2) 1.0224(2) 0.3040(2) 0.0320(8) Uani 1 1 d . . .
H74A H 0.8070 0.9921 0.3495 0.048 Uiso 1 1 calc R . .
H74B H 0.7969 1.0727 0.2942 0.048 Uiso 1 1 calc R . .
H74C H 0.8957 1.0447 0.3105 0.048 Uiso 1 1 calc R . .
C75 C 0.8624(2) 0.8752(2) 0.2526(2) 0.0294(8) Uani 1 1 d . . .
H75A H 0.8544 0.8357 0.2087 0.044 Uiso 1 1 calc R . .
H75B H 0.8353 0.8427 0.2958 0.044 Uiso 1 1 calc R . .
H75C H 0.9280 0.8950 0.2625 0.044 Uiso 1 1 calc R . .
C76 C 0.8590(2) 1.0046(2) 0.16996(19) 0.0271(7) Uani 1 1 d . . .
H76A H 0.9248 1.0231 0.1799 0.041 Uiso 1 1 calc R . .
H76B H 0.8301 1.0574 0.1595 0.041 Uiso 1 1 calc R . .
H76C H 0.8503 0.9639 0.1268 0.041 Uiso 1 1 calc R . .
C77 C 0.53985(18) 0.7023(2) 0.50830(17) 0.0207(7) Uani 1 1 d . . .
C78 C 0.5985(2) 0.7776(3) 0.55203(19) 0.0415(10) Uani 1 1 d . . .
H78A H 0.5593 0.8191 0.5710 0.062 Uiso 1 1 calc R . .
H78B H 0.6445 0.8097 0.5193 0.062 Uiso 1 1 calc R . .
H78C H 0.6294 0.7526 0.5939 0.062 Uiso 1 1 calc R . .
C79 C 0.5972(2) 0.6316(2) 0.4816(2) 0.0378(9) Uani 1 1 d . . .
H79A H 0.6423 0.6586 0.4459 0.057 Uiso 1 1 calc R . .
H79B H 0.5566 0.5816 0.4577 0.057 Uiso 1 1 calc R . .
H79C H 0.6291 0.6097 0.5245 0.057 Uiso 1 1 calc R . .
C80 C 0.46731(19) 0.6569(2) 0.56131(17) 0.0239(7) Uani 1 1 d . . .
H80A H 0.4978 0.6349 0.6049 0.036 Uiso 1 1 calc R . .
H80B H 0.4293 0.6067 0.5355 0.036 Uiso 1 1 calc R . .
H80C H 0.4285 0.7002 0.5775 0.036 Uiso 1 1 calc R . .
C81 C 0.5963(5) 0.1916(4) 0.2154(5) 0.163(4) Uani 1 1 d . . .
H81A H 0.5528 0.1792 0.1726 0.195 Uiso 1 1 calc R . .
H81B H 0.6514 0.1657 0.2018 0.195 Uiso 1 1 calc R . .
C82 C 0.0752(2) 0.6928(3) 0.2973(2) 0.0490(11) Uani 1 1 d . . .
H82A H 0.0940 0.6712 0.3463 0.059 Uiso 1 1 calc R . .
H82B H 0.0075 0.6787 0.2924 0.059 Uiso 1 1 calc R . .
B1 B 0.8136(2) 0.3914(2) 0.4901(2) 0.0184(7) Uani 1 1 d . . .
B2 B 0.3057(2) 0.8957(2) 0.0005(2) 0.0194(7) Uani 1 1 d . . .
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'
N N 0.0061 0.0033 '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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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 N3 124.06(9) . . ?
N1 Cu1 N2 85.48(9) . . ?
N3 Cu1 N2 121.86(8) . . ?
N1 Cu1 N4 121.99(9) . . ?
N3 Cu1 N4 85.11(9) . . ?
N2 Cu1 N4 123.10(9) . . ?
N7 Cu2 N6 122.92(9) . . ?
N7 Cu2 N5 123.26(9) . . ?
N6 Cu2 N5 84.82(9) . . ?
N7 Cu2 N8 84.53(9) . . ?
N6 Cu2 N8 124.93(9) . . ?
N5 Cu2 N8 121.37(8) . . ?
C1 N1 C12 119.0(3) . . ?
C1 N1 Cu1 133.60(19) . . ?
C12 N1 Cu1 107.16(18) . . ?
C10 N2 C11 118.5(2) . . ?
C10 N2 Cu1 135.0(2) . . ?
C11 N2 Cu1 106.54(17) . . ?
C21 N3 C32 119.2(2) . . ?
C21 N3 Cu1 133.25(19) . . ?
C32 N3 Cu1 107.53(17) . . ?
C30 N4 C31 118.4(2) . . ?
C30 N4 Cu1 134.84(19) . . ?
C31 N4 Cu1 106.73(17) . . ?
C41 N5 C52 118.1(2) . . ?
C41 N5 Cu2 134.39(19) . . ?
C52 N5 Cu2 107.37(17) . . ?
C50 N6 C51 118.7(2) . . ?
C50 N6 Cu2 133.76(19) . . ?
C51 N6 Cu2 107.51(18) . . ?
C61 N7 C72 118.6(2) . . ?
C61 N7 Cu2 133.77(18) . . ?
C72 N7 Cu2 107.44(17) . . ?
C70 N8 C71 119.3(2) . . ?
C70 N8 Cu2 133.26(19) . . ?
C71 N8 Cu2 107.47(17) . . ?
N1 C1 C2 121.5(3) . . ?
N1 C1 C13 120.0(3) . . ?
C2 C1 C13 118.4(3) . . ?
C3 C2 C1 120.1(3) . . ?
C2 C3 C4 120.1(3) . . ?
C3 C4 C12 118.2(3) . . ?
C3 C4 C5 120.8(3) . . ?
C12 C4 C5 121.0(3) . . ?
C6 C5 C4 120.5(3) . . ?
C5 C6 C7 120.8(3) . . ?
C8 C7 C11 117.9(3) . . ?
C8 C7 C6 121.2(3) . . ?
C11 C7 C6 120.9(3) . . ?
C9 C8 C7 119.8(3) . . ?
C8 C9 C10 120.4(3) . . ?
N2 C10 C9 121.8(3) . . ?
N2 C10 C17 123.0(2) . . ?
C9 C10 C17 115.1(3) . . ?
N2 C11 C7 121.6(3) . . ?
N2 C11 C12 120.3(2) . . ?
C7 C11 C12 118.1(3) . . ?
N1 C12 C4 121.1(3) . . ?
N1 C12 C11 120.3(3) . . ?
C4 C12 C11 118.6(2) . . ?
C14 C13 C15 107.4(2) . . ?
C14 C13 C1 113.0(3) . . ?
C15 C13 C1 111.5(2) . . ?
C14 C13 C16 106.4(2) . . ?
C15 C13 C16 109.4(3) . . ?
C1 C13 C16 109.0(2) . . ?
C18 C17 C19 110.3(3) . . ?
C18 C17 C10 115.6(2) . . ?
C19 C17 C10 108.9(3) . . ?
C18 C17 C20 106.8(3) . . ?
C19 C17 C20 107.9(3) . . ?
C10 C17 C20 107.0(2) . . ?
N3 C21 C22 120.8(3) . . ?
N3 C21 C33 122.0(2) . . ?
C22 C21 C33 117.3(3) . . ?
C23 C22 C21 120.7(3) . . ?
C22 C23 C24 119.6(3) . . ?
C23 C24 C32 118.2(3) . . ?
C23 C24 C25 120.2(3) . . ?
C32 C24 C25 121.6(3) . . ?
C26 C25 C24 120.4(3) . . ?
C25 C26 C27 120.0(3) . . ?
C28 C27 C31 118.3(3) . . ?
C28 C27 C26 120.0(3) . . ?
C31 C27 C26 121.7(3) . . ?
C29 C28 C27 119.7(3) . . ?
C28 C29 C30 119.9(3) . . ?
N4 C30 C29 121.9(3) . . ?
N4 C30 C37 123.8(2) . . ?
C29 C30 C37 114.3(2) . . ?
N4 C31 C27 121.8(3) . . ?
N4 C31 C32 120.0(2) . . ?
C27 C31 C32 118.2(2) . . ?
N3 C32 C24 121.5(2) . . ?
N3 C32 C31 120.4(2) . . ?
C24 C32 C31 118.1(3) . . ?
C35 C33 C34 109.2(3) . . ?
C35 C33 C36 108.9(3) . . ?
C34 C33 C36 107.0(3) . . ?
C35 C33 C21 112.0(3) . . ?
C34 C33 C21 113.0(3) . . ?
C36 C33 C21 106.6(3) . . ?
C38 C37 C40 107.6(2) . . ?
C38 C37 C39 108.5(3) . . ?
C40 C37 C39 109.1(2) . . ?
C38 C37 C30 114.4(2) . . ?
C40 C37 C30 107.8(2) . . ?
C39 C37 C30 109.3(2) . . ?
N5 C41 C42 121.2(3) . . ?
N5 C41 C53 123.6(2) . . ?
C42 C41 C53 115.2(3) . . ?
C43 C42 C41 121.0(3) . . ?
C42 C43 C44 119.4(3) . . ?
C43 C44 C52 118.0(3) . . ?
C43 C44 C45 120.2(3) . . ?
C52 C44 C45 121.8(3) . . ?
C46 C45 C44 119.7(3) . . ?
C45 C46 C47 121.1(3) . . ?
C48 C47 C51 117.9(3) . . ?
C48 C47 C46 120.8(3) . . ?
C51 C47 C46 121.3(3) . . ?
C49 C48 C47 119.3(3) . . ?
C48 C49 C50 121.3(3) . . ?
N6 C50 C49 120.8(3) . . ?
N6 C50 C57 123.9(2) . . ?
C49 C50 C57 115.3(3) . . ?
N6 C51 C47 121.9(3) . . ?
N6 C51 C52 120.0(2) . . ?
C47 C51 C52 118.1(2) . . ?
N5 C52 C44 122.0(3) . . ?
N5 C52 C51 120.1(2) . . ?
C44 C52 C51 117.9(2) . . ?
C56 C53 C55 108.3(3) . . ?
C56 C53 C41 115.2(2) . . ?
C55 C53 C41 106.8(2) . . ?
C56 C53 C54 108.4(2) . . ?
C55 C53 C54 109.0(3) . . ?
C41 C53 C54 108.9(3) . . ?
C58 C57 C50 115.6(2) . . ?
C58 C57 C59 108.3(3) . . ?
C50 C57 C59 109.7(2) . . ?
C58 C57 C60 107.6(2) . . ?
C50 C57 C60 106.8(2) . . ?
C59 C57 C60 108.6(2) . . ?
N7 C61 C62 121.3(2) . . ?
N7 C61 C73 119.9(3) . . ?
C62 C61 C73 118.8(3) . . ?
C63 C62 C61 120.8(3) . . ?
C62 C63 C64 119.4(3) . . ?
C63 C64 C72 118.2(2) . . ?
C63 C64 C65 120.2(3) . . ?
C72 C64 C65 121.6(3) . . ?
C66 C65 C64 120.2(3) . . ?
C65 C66 C67 120.4(3) . . ?
C68 C67 C71 118.1(3) . . ?
C68 C67 C66 120.5(2) . . ?
C71 C67 C66 121.4(3) . . ?
C69 C68 C67 119.8(2) . . ?
C68 C69 C70 120.3(3) . . ?
N8 C70 C69 120.9(3) . . ?
N8 C70 C77 120.7(2) . . ?
C69 C70 C77 118.4(2) . . ?
N8 C71 C67 121.5(3) . . ?
N8 C71 C72 120.0(2) . . ?
C67 C71 C72 118.5(2) . . ?
N7 C72 C64 121.7(3) . . ?
N7 C72 C71 120.4(2) . . ?
C64 C72 C71 117.9(2) . . ?
C75 C73 C74 111.2(3) . . ?
C75 C73 C76 107.5(3) . . ?
C74 C73 C76 107.6(2) . . ?
C75 C73 C61 110.4(2) . . ?
C74 C73 C61 108.7(2) . . ?
C76 C73 C61 111.3(2) . . ?
C78 C77 C70 110.6(2) . . ?
C78 C77 C80 107.1(3) . . ?
C70 C77 C80 112.5(2) . . ?
C78 C77 C79 111.6(3) . . ?
C70 C77 C79 107.0(3) . . ?
C80 C77 C79 108.1(2) . . ?
Cl1 C81 Cl2 128.7(4) . . ?
Cl3 C82 Cl4 109.7(2) . . ?
F1 B1 F4 109.9(2) . . ?
F1 B1 F3 109.6(3) . . ?
F4 B1 F3 110.4(2) . . ?
F1 B1 F2 109.7(2) . . ?
F4 B1 F2 109.5(3) . . ?
F3 B1 F2 107.8(2) . . ?
F6 B2 F7 110.1(3) . . ?
F6 B2 F8 109.0(3) . . ?
F7 B2 F8 109.8(2) . . ?
F6 B2 F5 110.0(3) . . ?
F7 B2 F5 109.0(2) . . ?
F8 B2 F5 108.9(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 2.081(2) . ?
Cu1 N3 2.092(2) . ?
Cu1 N2 2.105(2) . ?
Cu1 N4 2.114(2) . ?
Cu2 N7 2.104(2) . ?
Cu2 N6 2.105(2) . ?
Cu2 N5 2.108(2) . ?
Cu2 N8 2.111(2) . ?
Cl1 C81 1.587(7) . ?
Cl2 C81 1.674(6) . ?
Cl3 C82 1.761(4) . ?
Cl4 C82 1.766(5) . ?
F1 B1 1.378(4) . ?
F2 B1 1.406(4) . ?
F3 B1 1.400(3) . ?
F4 B1 1.384(4) . ?
F5 B2 1.392(4) . ?
F6 B2 1.383(4) . ?
F7 B2 1.393(3) . ?
F8 B2 1.395(4) . ?
N1 C1 1.348(4) . ?
N1 C12 1.384(3) . ?
N2 C10 1.335(4) . ?
N2 C11 1.382(4) . ?
N3 C21 1.339(4) . ?
N3 C32 1.377(4) . ?
N4 C30 1.339(4) . ?
N4 C31 1.386(3) . ?
N5 C41 1.347(4) . ?
N5 C52 1.387(4) . ?
N6 C50 1.346(4) . ?
N6 C51 1.387(3) . ?
N7 C61 1.348(4) . ?
N7 C72 1.372(3) . ?
N8 C70 1.350(4) . ?
N8 C71 1.372(4) . ?
C1 C2 1.413(4) . ?
C1 C13 1.533(4) . ?
C2 C3 1.359(4) . ?
C3 C4 1.401(4) . ?
C4 C12 1.421(4) . ?
C4 C5 1.423(4) . ?
C5 C6 1.337(5) . ?
C6 C7 1.433(4) . ?
C7 C8 1.401(4) . ?
C7 C11 1.416(4) . ?
C8 C9 1.355(4) . ?
C9 C10 1.407(4) . ?
C10 C17 1.554(4) . ?
C11 C12 1.445(4) . ?
C13 C14 1.530(4) . ?
C13 C15 1.532(4) . ?
C13 C16 1.535(4) . ?
C17 C18 1.495(4) . ?
C17 C19 1.508(4) . ?
C17 C20 1.564(5) . ?
C21 C22 1.409(4) . ?
C21 C33 1.538(4) . ?
C22 C23 1.359(4) . ?
C23 C24 1.395(4) . ?
C24 C32 1.408(4) . ?
C24 C25 1.430(4) . ?
C25 C26 1.339(4) . ?
C26 C27 1.436(4) . ?
C27 C28 1.403(4) . ?
C27 C31 1.405(4) . ?
C28 C29 1.362(4) . ?
C29 C30 1.414(4) . ?
C30 C37 1.549(4) . ?
C31 C32 1.454(4) . ?
C33 C35 1.501(5) . ?
C33 C34 1.511(5) . ?
C33 C36 1.542(5) . ?
C37 C38 1.520(4) . ?
C37 C40 1.535(4) . ?
C37 C39 1.541(4) . ?
C41 C42 1.414(4) . ?
C41 C53 1.540(4) . ?
C42 C43 1.356(4) . ?
C43 C44 1.401(4) . ?
C44 C52 1.418(4) . ?
C44 C45 1.426(4) . ?
C45 C46 1.338(4) . ?
C46 C47 1.423(4) . ?
C47 C48 1.408(4) . ?
C47 C51 1.415(4) . ?
C48 C49 1.357(4) . ?
C49 C50 1.414(4) . ?
C50 C57 1.531(4) . ?
C51 C52 1.450(4) . ?
C53 C56 1.513(4) . ?
C53 C55 1.537(4) . ?
C53 C54 1.559(4) . ?
C57 C58 1.518(4) . ?
C57 C59 1.545(4) . ?
C57 C60 1.547(4) . ?
C61 C62 1.402(4) . ?
C61 C73 1.544(4) . ?
C62 C63 1.356(4) . ?
C63 C64 1.400(4) . ?
C64 C72 1.414(4) . ?
C64 C65 1.437(4) . ?
C65 C66 1.341(4) . ?
C66 C67 1.434(4) . ?
C67 C68 1.402(4) . ?
C67 C71 1.414(4) . ?
C68 C69 1.360(4) . ?
C69 C70 1.413(4) . ?
C70 C77 1.533(4) . ?
C71 C72 1.453(4) . ?
C73 C75 1.528(4) . ?
C73 C74 1.529(4) . ?
C73 C76 1.537(4) . ?
C77 C78 1.523(4) . ?
C77 C80 1.533(4) . ?
C77 C79 1.543(5) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 Cu1 N1 C1 52.5(3) . . . . ?
N2 Cu1 N1 C1 178.3(3) . . . . ?
N4 Cu1 N1 C1 -55.1(3) . . . . ?
N3 Cu1 N1 C12 -121.49(18) . . . . ?
N2 Cu1 N1 C12 4.37(18) . . . . ?
N4 Cu1 N1 C12 130.99(17) . . . . ?
N1 Cu1 N2 C10 177.0(3) . . . . ?
N3 Cu1 N2 C10 -55.3(3) . . . . ?
N4 Cu1 N2 C10 51.3(3) . . . . ?
N1 Cu1 N2 C11 -3.67(18) . . . . ?
N3 Cu1 N2 C11 124.09(17) . . . . ?
N4 Cu1 N2 C11 -129.33(17) . . . . ?
N1 Cu1 N3 C21 57.6(3) . . . . ?
N2 Cu1 N3 C21 -50.4(3) . . . . ?
N4 Cu1 N3 C21 -176.7(3) . . . . ?
N1 Cu1 N3 C32 -122.31(17) . . . . ?
N2 Cu1 N3 C32 129.73(17) . . . . ?
N4 Cu1 N3 C32 3.43(17) . . . . ?
N1 Cu1 N4 C30 -53.5(3) . . . . ?
N3 Cu1 N4 C30 179.0(3) . . . . ?
N2 Cu1 N4 C30 53.8(3) . . . . ?
N1 Cu1 N4 C31 123.64(17) . . . . ?
N3 Cu1 N4 C31 -3.90(17) . . . . ?
N2 Cu1 N4 C31 -129.12(16) . . . . ?
N7 Cu2 N5 C41 -57.2(3) . . . . ?
N6 Cu2 N5 C41 176.5(3) . . . . ?
N8 Cu2 N5 C41 48.3(3) . . . . ?
N7 Cu2 N5 C52 127.35(17) . . . . ?
N6 Cu2 N5 C52 0.97(17) . . . . ?
N8 Cu2 N5 C52 -127.21(17) . . . . ?
N7 Cu2 N6 C50 52.2(3) . . . . ?
N5 Cu2 N6 C50 178.9(3) . . . . ?
N8 Cu2 N6 C50 -56.1(3) . . . . ?
N7 Cu2 N6 C51 -124.93(17) . . . . ?
N5 Cu2 N6 C51 1.75(17) . . . . ?
N8 Cu2 N6 C51 126.80(17) . . . . ?
N6 Cu2 N7 C61 53.9(3) . . . . ?
N5 Cu2 N7 C61 -53.3(3) . . . . ?
N8 Cu2 N7 C61 -177.6(3) . . . . ?
N6 Cu2 N7 C72 -131.45(16) . . . . ?
N5 Cu2 N7 C72 121.33(17) . . . . ?
N8 Cu2 N7 C72 -2.90(17) . . . . ?
N7 Cu2 N8 C70 -179.0(3) . . . . ?
N6 Cu2 N8 C70 -52.2(3) . . . . ?
N5 Cu2 N8 C70 55.1(3) . . . . ?
N7 Cu2 N8 C71 1.43(17) . . . . ?
N6 Cu2 N8 C71 128.23(17) . . . . ?
N5 Cu2 N8 C71 -124.50(17) . . . . ?
C12 N1 C1 C2 1.9(4) . . . . ?
Cu1 N1 C1 C2 -171.5(2) . . . . ?
C12 N1 C1 C13 -174.9(2) . . . . ?
Cu1 N1 C1 C13 11.7(4) . . . . ?
N1 C1 C2 C3 -1.8(5) . . . . ?
C13 C1 C2 C3 175.1(3) . . . . ?
C1 C2 C3 C4 -0.3(5) . . . . ?
C2 C3 C4 C12 2.1(5) . . . . ?
C2 C3 C4 C5 -178.5(3) . . . . ?
C3 C4 C5 C6 -178.4(3) . . . . ?
C12 C4 C5 C6 1.0(5) . . . . ?
C4 C5 C6 C7 -0.5(5) . . . . ?
C5 C6 C7 C8 -179.3(3) . . . . ?
C5 C6 C7 C11 1.0(5) . . . . ?
C11 C7 C8 C9 0.3(4) . . . . ?
C6 C7 C8 C9 -179.4(3) . . . . ?
C7 C8 C9 C10 0.4(4) . . . . ?
C11 N2 C10 C9 -0.8(4) . . . . ?
Cu1 N2 C10 C9 178.5(2) . . . . ?
C11 N2 C10 C17 179.3(2) . . . . ?
Cu1 N2 C10 C17 -1.4(4) . . . . ?
C8 C9 C10 N2 -0.2(4) . . . . ?
C8 C9 C10 C17 179.7(3) . . . . ?
C10 N2 C11 C7 1.6(4) . . . . ?
Cu1 N2 C11 C7 -177.9(2) . . . . ?
C10 N2 C11 C12 -178.2(2) . . . . ?
Cu1 N2 C11 C12 2.4(3) . . . . ?
C8 C7 C11 N2 -1.4(4) . . . . ?
C6 C7 C11 N2 178.4(3) . . . . ?
C8 C7 C11 C12 178.4(3) . . . . ?
C6 C7 C11 C12 -1.9(4) . . . . ?
C1 N1 C12 C4 0.0(4) . . . . ?
Cu1 N1 C12 C4 175.0(2) . . . . ?
C1 N1 C12 C11 -179.5(3) . . . . ?
Cu1 N1 C12 C11 -4.5(3) . . . . ?
C3 C4 C12 N1 -2.0(4) . . . . ?
C5 C4 C12 N1 178.7(3) . . . . ?
C3 C4 C12 C11 177.5(3) . . . . ?
C5 C4 C12 C11 -1.9(4) . . . . ?
N2 C11 C12 N1 1.5(4) . . . . ?
C7 C11 C12 N1 -178.2(2) . . . . ?
N2 C11 C12 C4 -178.0(3) . . . . ?
C7 C11 C12 C4 2.3(4) . . . . ?
N1 C1 C13 C14 -179.3(3) . . . . ?
C2 C1 C13 C14 3.8(4) . . . . ?
N1 C1 C13 C15 -58.2(4) . . . . ?
C2 C1 C13 C15 124.9(3) . . . . ?
N1 C1 C13 C16 62.6(3) . . . . ?
C2 C1 C13 C16 -114.3(3) . . . . ?
N2 C10 C17 C18 -0.6(4) . . . . ?
C9 C10 C17 C18 179.5(3) . . . . ?
N2 C10 C17 C19 124.3(3) . . . . ?
C9 C10 C17 C19 -55.7(3) . . . . ?
N2 C10 C17 C20 -119.4(3) . . . . ?
C9 C10 C17 C20 60.7(3) . . . . ?
C32 N3 C21 C22 -1.1(4) . . . . ?
Cu1 N3 C21 C22 179.0(2) . . . . ?
C32 N3 C21 C33 179.3(2) . . . . ?
Cu1 N3 C21 C33 -0.6(4) . . . . ?
N3 C21 C22 C23 1.5(5) . . . . ?
C33 C21 C22 C23 -178.9(3) . . . . ?
C21 C22 C23 C24 0.5(5) . . . . ?
C22 C23 C24 C32 -2.7(5) . . . . ?
C22 C23 C24 C25 178.6(3) . . . . ?
C23 C24 C25 C26 177.3(3) . . . . ?
C32 C24 C25 C26 -1.3(5) . . . . ?
C24 C25 C26 C27 -0.5(5) . . . . ?
C25 C26 C27 C28 -179.0(3) . . . . ?
C25 C26 C27 C31 0.6(4) . . . . ?
C31 C27 C28 C29 -1.6(4) . . . . ?
C26 C27 C28 C29 178.0(3) . . . . ?
C27 C28 C29 C30 1.2(4) . . . . ?
C31 N4 C30 C29 -2.6(4) . . . . ?
Cu1 N4 C30 C29 174.2(2) . . . . ?
C31 N4 C30 C37 175.4(2) . . . . ?
Cu1 N4 C30 C37 -7.7(4) . . . . ?
C28 C29 C30 N4 1.0(4) . . . . ?
C28 C29 C30 C37 -177.2(3) . . . . ?
C30 N4 C31 C27 2.1(4) . . . . ?
Cu1 N4 C31 C27 -175.6(2) . . . . ?
C30 N4 C31 C32 -178.5(2) . . . . ?
Cu1 N4 C31 C32 3.8(3) . . . . ?
C28 C27 C31 N4 0.0(4) . . . . ?
C26 C27 C31 N4 -179.6(3) . . . . ?
C28 C27 C31 C32 -179.4(3) . . . . ?
C26 C27 C31 C32 1.0(4) . . . . ?
C21 N3 C32 C24 -1.3(4) . . . . ?
Cu1 N3 C32 C24 178.6(2) . . . . ?
C21 N3 C32 C31 177.7(2) . . . . ?
Cu1 N3 C32 C31 -2.4(3) . . . . ?
C23 C24 C32 N3 3.2(4) . . . . ?
C25 C24 C32 N3 -178.1(3) . . . . ?
C23 C24 C32 C31 -175.8(3) . . . . ?
C25 C24 C32 C31 2.9(4) . . . . ?
N4 C31 C32 N3 -1.1(4) . . . . ?
C27 C31 C32 N3 178.3(2) . . . . ?
N4 C31 C32 C24 177.9(2) . . . . ?
C27 C31 C32 C24 -2.7(4) . . . . ?
N3 C21 C33 C35 -51.9(4) . . . . ?
C22 C21 C33 C35 128.5(3) . . . . ?
N3 C21 C33 C34 -175.7(3) . . . . ?
C22 C21 C33 C34 4.7(4) . . . . ?
N3 C21 C33 C36 67.1(4) . . . . ?
C22 C21 C33 C36 -112.5(3) . . . . ?
N4 C30 C37 C38 3.7(4) . . . . ?
C29 C30 C37 C38 -178.1(3) . . . . ?
N4 C30 C37 C40 -116.0(3) . . . . ?
C29 C30 C37 C40 62.2(3) . . . . ?
N4 C30 C37 C39 125.5(3) . . . . ?
C29 C30 C37 C39 -56.3(3) . . . . ?
C52 N5 C41 C42 3.0(4) . . . . ?
Cu2 N5 C41 C42 -172.1(2) . . . . ?
C52 N5 C41 C53 -174.0(2) . . . . ?
Cu2 N5 C41 C53 10.8(4) . . . . ?
N5 C41 C42 C43 -4.2(4) . . . . ?
C53 C41 C42 C43 173.1(3) . . . . ?
C41 C42 C43 C44 0.7(4) . . . . ?
C42 C43 C44 C52 3.5(4) . . . . ?
C42 C43 C44 C45 -176.8(3) . . . . ?
C43 C44 C45 C46 -178.8(3) . . . . ?
C52 C44 C45 C46 1.0(5) . . . . ?
C44 C45 C46 C47 1.5(5) . . . . ?
C45 C46 C47 C48 178.6(3) . . . . ?
C45 C46 C47 C51 -1.9(5) . . . . ?
C51 C47 C48 C49 2.3(5) . . . . ?
C46 C47 C48 C49 -178.1(3) . . . . ?
C47 C48 C49 C50 0.5(5) . . . . ?
C51 N6 C50 C49 3.0(4) . . . . ?
Cu2 N6 C50 C49 -173.9(2) . . . . ?
C51 N6 C50 C57 -175.8(3) . . . . ?
Cu2 N6 C50 C57 7.3(4) . . . . ?
C48 C49 C50 N6 -3.3(5) . . . . ?
C48 C49 C50 C57 175.6(3) . . . . ?
C50 N6 C51 C47 0.0(4) . . . . ?
Cu2 N6 C51 C47 177.7(2) . . . . ?
C50 N6 C51 C52 178.0(3) . . . . ?
Cu2 N6 C51 C52 -4.4(3) . . . . ?
C48 C47 C51 N6 -2.7(4) . . . . ?
C46 C47 C51 N6 177.8(3) . . . . ?
C48 C47 C51 C52 179.3(3) . . . . ?
C46 C47 C51 C52 -0.2(4) . . . . ?
C41 N5 C52 C44 1.4(4) . . . . ?
Cu2 N5 C52 C44 177.7(2) . . . . ?
C41 N5 C52 C51 180.0(2) . . . . ?
Cu2 N5 C52 C51 -3.7(3) . . . . ?
C43 C44 C52 N5 -4.7(4) . . . . ?
C45 C44 C52 N5 175.6(3) . . . . ?
C43 C44 C52 C51 176.7(3) . . . . ?
C45 C44 C52 C51 -3.0(4) . . . . ?
N6 C51 C52 N5 5.9(4) . . . . ?
C47 C51 C52 N5 -176.1(3) . . . . ?
N6 C51 C52 C44 -175.5(2) . . . . ?
C47 C51 C52 C44 2.6(4) . . . . ?
N5 C41 C53 C56 -3.8(4) . . . . ?
C42 C41 C53 C56 179.0(3) . . . . ?
N5 C41 C53 C55 116.6(3) . . . . ?
C42 C41 C53 C55 -60.6(3) . . . . ?
N5 C41 C53 C54 -125.8(3) . . . . ?
C42 C41 C53 C54 57.0(3) . . . . ?
N6 C50 C57 C58 -2.4(4) . . . . ?
C49 C50 C57 C58 178.8(3) . . . . ?
N6 C50 C57 C59 -125.1(3) . . . . ?
C49 C50 C57 C59 56.0(4) . . . . ?
N6 C50 C57 C60 117.3(3) . . . . ?
C49 C50 C57 C60 -61.5(3) . . . . ?
C72 N7 C61 C62 -1.2(4) . . . . ?
Cu2 N7 C61 C62 173.0(2) . . . . ?
C72 N7 C61 C73 177.8(2) . . . . ?
Cu2 N7 C61 C73 -8.0(4) . . . . ?
N7 C61 C62 C63 1.5(5) . . . . ?
C73 C61 C62 C63 -177.5(3) . . . . ?
C61 C62 C63 C64 -0.2(5) . . . . ?
C62 C63 C64 C72 -1.3(4) . . . . ?
C62 C63 C64 C65 179.5(3) . . . . ?
C63 C64 C65 C66 179.8(3) . . . . ?
C72 C64 C65 C66 0.5(4) . . . . ?
C64 C65 C66 C67 -1.2(4) . . . . ?
C65 C66 C67 C68 -179.7(3) . . . . ?
C65 C66 C67 C71 0.5(4) . . . . ?
C71 C67 C68 C69 -1.4(4) . . . . ?
C66 C67 C68 C69 178.8(3) . . . . ?
C67 C68 C69 C70 -1.5(4) . . . . ?
C71 N8 C70 C69 -2.0(4) . . . . ?
Cu2 N8 C70 C69 178.4(2) . . . . ?
C71 N8 C70 C77 176.4(2) . . . . ?
Cu2 N8 C70 C77 -3.1(4) . . . . ?
C68 C69 C70 N8 3.3(4) . . . . ?
C68 C69 C70 C77 -175.2(3) . . . . ?
C70 N8 C71 C67 -1.0(4) . . . . ?
Cu2 N8 C71 C67 178.7(2) . . . . ?
C70 N8 C71 C72 -179.3(2) . . . . ?
Cu2 N8 C71 C72 0.3(3) . . . . ?
C68 C67 C71 N8 2.7(4) . . . . ?
C66 C67 C71 N8 -177.5(3) . . . . ?
C68 C67 C71 C72 -178.9(2) . . . . ?
C66 C67 C71 C72 0.9(4) . . . . ?
C61 N7 C72 C64 -0.4(4) . . . . ?
Cu2 N7 C72 C64 -176.0(2) . . . . ?
C61 N7 C72 C71 179.6(2) . . . . ?
Cu2 N7 C72 C71 4.0(3) . . . . ?
C63 C64 C72 N7 1.6(4) . . . . ?
C65 C64 C72 N7 -179.1(3) . . . . ?
C63 C64 C72 C71 -178.4(3) . . . . ?
C65 C64 C72 C71 0.9(4) . . . . ?
N8 C71 C72 N7 -3.2(4) . . . . ?
C67 C71 C72 N7 178.4(2) . . . . ?
N8 C71 C72 C64 176.9(3) . . . . ?
C67 C71 C72 C64 -1.5(4) . . . . ?
N7 C61 C73 C75 59.6(4) . . . . ?
C62 C61 C73 C75 -121.4(3) . . . . ?
N7 C61 C73 C74 -62.7(3) . . . . ?
C62 C61 C73 C74 116.3(3) . . . . ?
N7 C61 C73 C76 179.0(3) . . . . ?
C62 C61 C73 C76 -2.0(4) . . . . ?
N8 C70 C77 C78 57.2(4) . . . . ?
C69 C70 C77 C78 -124.3(3) . . . . ?
N8 C70 C77 C80 176.9(2) . . . . ?
C69 C70 C77 C80 -4.6(4) . . . . ?
N8 C70 C77 C79 -64.5(3) . . . . ?
C69 C70 C77 C79 114.0(3) . . . . ?
