#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:55:18 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179399 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/96/4329609.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_4329609
loop_
_publ_author_name
'Mukesh Kumar'
'Natalie A. Dixon'
'Anna C. Merkle'
'Matthias Zeller'
'Nicolai Lehnert'
'Elizabeth T. Papish'
_publ_contact_author_address
;Dr. Elizabeth T. Papish
Assistant Professor and Graduate Advisor
Department of Chemistry
Drexel University
410 Stratton Hall
3141 Chestnut St.
Philadelphia, PA 19104
;
_publ_contact_author_email       ep322@drexel.edu
_publ_contact_author_name        'Elizabeth Papish'
_publ_contact_author_phone       215-895-2666
_publ_section_title
;
 Hydrotris(triazolyl)borate Complexes as Functional Models for Cu Nitrite
 Reductase: The Electronic Influence of Distal Nitrogens
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7004
_journal_page_last               7006
_journal_paper_doi               10.1021/ic300160c
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C24 H40 B Cu N7 O2'
_chemical_formula_weight         532.98
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.570(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.6746(15)
_cell_length_b                   17.068(3)
_cell_length_c                   17.034(3)
_cell_measurement_reflns_used    2046
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.77
_cell_measurement_theta_min      2.27
_cell_volume                     2773.6(8)
_computing_cell_refinement       'Apex2 v2009.7-0'
_computing_data_collection       'Apex2 v2009.7-0 (Bruker, 2009)'
_computing_data_reduction        'Apex2 v2009.7-0'
_computing_molecular_graphics    'SHELXTL 6.14'
_computing_publication_material  'SHELXTL 6.14'
_computing_structure_refinement  'SHELXTL 6.14'
_computing_structure_solution
'SHELXTL 6.14 (Bruker, 2000-2003; Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD diffractometer'
_diffrn_measurement_method       'ω 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  0.0466
_diffrn_reflns_av_sigmaI/netI    0.0784
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18527
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         31.40
_diffrn_reflns_theta_min         1.21
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.821
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.6253
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2  v2009.7-0 (Bruker, 2009)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_description       plate
_exptl_crystal_F_000             1132
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.576
_refine_diff_density_min         -1.075
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     368
_refine_ls_number_reflns         8508
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0918
_refine_ls_R_factor_gt           0.0482
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0474P)²+0.3838P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1030
_refine_ls_wR_factor_ref         0.1202
_reflns_number_gt                5450
_reflns_number_total             8508
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic300160c_si_002_3.cif
_cod_data_source_block           10mz338_0m
_cod_original_cell_volume        2773.6(7)
_cod_database_code               4329609
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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
B1 B 0.2800(4) 0.2500 0.4643(2) 0.0150(7) Uani 1 2 d S
H1 H 0.1785 0.2500 0.4693 0.018 Uiso 1 2 calc SR
B2 B 1.1856(4) 0.7500 0.0035(2) 0.0149(7) Uani 1 2 d S
H2 H 1.2781 0.7500 -0.0154 0.018 Uiso 1 2 calc SR
C1 C 0.0730(2) 0.11831(15) 0.38604(16) 0.0259(6) Uani 1 1 d .
H1A H 0.0527 0.1198 0.4405 0.039 Uiso 1 1 calc R
H1B H 0.0314 0.0711 0.3591 0.039 Uiso 1 1 calc R
H1C H 0.0332 0.1648 0.3570 0.039 Uiso 1 1 calc R
C2 C 0.2281(2) 0.11708(14) 0.38840(13) 0.0180(5) Uani 1 1 d .
C3 C 0.3092(2) 0.05963(14) 0.36277(14) 0.0201(5) Uani 1 1 d .
H3 H 0.2770 0.0119 0.3373 0.024 Uiso 1 1 calc R
C4 C 0.4486(2) 0.08485(13) 0.38132(13) 0.0171(5) Uani 1 1 d .
C5 C 0.5776(2) 0.04208(14) 0.36489(14) 0.0207(5) Uani 1 1 d .
C6 C 0.5466(3) -0.04590(15) 0.35543(19) 0.0356(7) Uani 1 1 d .
H6A H 0.5188 -0.0662 0.4043 0.053 Uiso 1 1 calc R
H6B H 0.6308 -0.0734 0.3453 0.053 Uiso 1 1 calc R
H6C H 0.4703 -0.0543 0.3106 0.053 Uiso 1 1 calc R
C7 C 0.6189(3) 0.07273(16) 0.28746(15) 0.0298(6) Uani 1 1 d .
H7A H 0.5423 0.0629 0.2431 0.045 Uiso 1 1 calc R
H7B H 0.7037 0.0457 0.2775 0.045 Uiso 1 1 calc R
H7C H 0.6370 0.1292 0.2922 0.045 Uiso 1 1 calc R
C8 C 0.7000(3) 0.05223(16) 0.43427(15) 0.0280(6) Uani 1 1 d .
H8A H 0.7248 0.1078 0.4403 0.042 Uiso 1 1 calc R
H8B H 0.7811 0.0224 0.4233 0.042 Uiso 1 1 calc R
H8C H 0.6720 0.0330 0.4835 0.042 Uiso 1 1 calc R
C9 C 0.1826(4) 0.2500 0.6313(2) 0.0288(8) Uani 1 2 d S
H9A H 0.1408 0.1988 0.6160 0.043 Uiso 0.50 1 calc PR
H9B H 0.1316 0.2908 0.5978 0.043 Uiso 0.50 1 calc PR
H9C H 0.1770 0.2604 0.6873 0.043 Uiso 0.50 1 calc PR
C10 C 0.3307(3) 0.2500 0.62052(19) 0.0178(7) Uani 1 2 d S
C11 C 0.4513(4) 0.2500 0.67640(19) 0.0210(7) Uani 1 2 d S
H11 H 0.4570 0.2500 0.7326 0.025 Uiso 1 2 calc SR
C12 C 0.5636(3) 0.2500 0.63420(18) 0.0174(7) Uani 1 2 d S
C13 C 0.7196(4) 0.2500 0.66679(19) 0.0205(7) Uani 1 2 d S
C14 C 0.7427(4) 0.2500 0.7582(2) 0.0351(10) Uani 1 2 d S
H14A H 0.7029 0.2021 0.7770 0.053 Uiso 0.50 1 calc PR
H14B H 0.6965 0.2958 0.7769 0.053 Uiso 0.50 1 calc PR
H14C H 0.8434 0.2521 0.7789 0.053 Uiso 1 2 calc SR
C15 C 0.7874(3) 0.17628(15) 0.63909(15) 0.0260(6) Uani 1 1 d .
H15A H 0.7467 0.1298 0.6602 0.039 Uiso 1 1 calc R
H15B H 0.8886 0.1775 0.6585 0.039 Uiso 1 1 calc R
H15C H 0.7704 0.1743 0.5808 0.039 Uiso 1 1 calc R
C16 C 1.4133(2) 0.62041(16) 0.05967(17) 0.0310(6) Uani 1 1 d .
H16A H 1.4137 0.6199 0.0022 0.047 Uiso 1 1 calc R
H16B H 1.4648 0.5748 0.0843 0.047 Uiso 1 1 calc R
H16C H 1.4582 0.6685 0.0828 0.047 Uiso 1 1 calc R
C17 C 1.2659(2) 0.61749(14) 0.07457(13) 0.0180(5) Uani 1 1 d .
C18 C 1.1995(2) 0.55950(14) 0.11032(14) 0.0199(5) Uani 1 1 d .
H18 H 1.2397 0.5118 0.1321 0.024 Uiso 1 1 calc R
C19 C 1.0615(2) 0.58435(13) 0.10838(13) 0.0163(5) Uani 1 1 d .
C20 C 0.9456(2) 0.53976(14) 0.13956(13) 0.0179(5) Uani 1 1 d .
C21 C 0.9779(3) 0.45152(14) 0.14064(17) 0.0295(6) Uani 1 1 d .
H21A H 0.9887 0.4344 0.0871 0.044 Uiso 1 1 calc R
H21B H 0.9007 0.4226 0.1579 0.044 Uiso 1 1 calc R
H21C H 1.0649 0.4413 0.1777 0.044 Uiso 1 1 calc R
C22 C 0.8037(2) 0.55278(14) 0.08620(14) 0.0225(5) Uani 1 1 d .
H22A H 0.7784 0.6084 0.0870 0.034 Uiso 1 1 calc R
H22B H 0.7319 0.5213 0.1059 0.034 Uiso 1 1 calc R
H22C H 0.8098 0.5370 0.0316 0.034 Uiso 1 1 calc R
C23 C 0.9399(3) 0.56630(15) 0.22489(14) 0.0247(5) Uani 1 1 d .
H23A H 1.0303 0.5559 0.2586 0.037 Uiso 1 1 calc R
H23B H 0.8659 0.5374 0.2454 0.037 Uiso 1 1 calc R
H23C H 0.9198 0.6226 0.2252 0.037 Uiso 1 1 calc R
C24 C 1.2061(3) 0.7500 -0.1793(2) 0.0232(8) Uani 1 2 d S
H24A H 1.2497 0.8019 -0.1715 0.035 Uiso 0.50 1 calc PR
H24B H 1.1876 0.7375 -0.2362 0.035 Uiso 0.50 1 calc PR
H24C H 1.2693 0.7106 -0.1510 0.035 Uiso 0.50 1 calc PR
C25 C 1.0706(3) 0.7500 -0.14721(18) 0.0163(7) Uani 1 2 d S
C26 C 0.9344(3) 0.7500 -0.18780(18) 0.0175(7) Uani 1 2 d S
H26 H 0.9059 0.7500 -0.2439 0.021 Uiso 1 2 calc SR
C27 C 0.8468(3) 0.7500 -0.13039(18) 0.0158(6) Uani 1 2 d S
C28 C 0.6890(3) 0.7500 -0.14353(18) 0.0155(6) Uani 1 2 d S
C29 C 0.6330(4) 0.7500 -0.23279(19) 0.0223(7) Uani 1 2 d S
H29A H 0.6587 0.7993 -0.2562 0.033 Uiso 0.50 1 calc PR
H29B H 0.5307 0.7448 -0.2415 0.033 Uiso 0.50 1 calc PR
H29C H 0.6737 0.7059 -0.2579 0.033 Uiso 0.50 1 calc PR
C30 C 0.6361(2) 0.82423(14) -0.10664(14) 0.0224(5) Uani 1 1 d .
H30A H 0.6748 0.8261 -0.0497 0.034 Uiso 1 1 calc R
H30B H 0.5335 0.8231 -0.1136 0.034 Uiso 1 1 calc R
H30C H 0.6664 0.8707 -0.1331 0.034 Uiso 1 1 calc R
Cu1 Cu 0.57967(4) 0.2500 0.45381(2) 0.01432(10) Uani 1 2 d S
Cu2 Cu 0.91129(4) 0.7500 0.05518(2) 0.01328(10) Uani 1 2 d S
N1 N 0.31432(18) 0.17510(11) 0.42027(10) 0.0143(4) Uani 1 1 d .
N2 N 0.45120(18) 0.15540(11) 0.41605(11) 0.0149(4) Uani 1 1 d .
N3 N 0.3702(3) 0.2500 0.54772(15) 0.0150(5) Uani 1 2 d S
N4 N 0.5131(3) 0.2500 0.55635(15) 0.0156(6) Uani 1 2 d S
N5 N 0.8051(3) 0.2500 0.39706(17) 0.0226(6) Uani 1 2 d S
N6 N 1.17145(18) 0.67519(11) 0.05270(11) 0.0150(4) Uani 1 1 d .
N7 N 1.04499(18) 0.65512(11) 0.07416(10) 0.0145(4) Uani 1 1 d .
N8 N 1.0654(3) 0.7500 -0.06885(15) 0.0146(5) Uani 1 2 d S
N9 N 0.9281(3) 0.7500 -0.05777(15) 0.0146(5) Uani 1 2 d S
N10 N 0.7288(3) 0.7500 0.14526(17) 0.0216(6) Uani 1 2 d S
O1 O 0.6784(2) 0.2500 0.36137(14) 0.0228(5) Uani 1 2 d S
O2 O 0.8157(3) 0.2500 0.46891(16) 0.0376(7) Uani 1 2 d S
O3 O 0.8612(2) 0.7500 0.16414(13) 0.0206(5) Uani 1 2 d S
O4 O 0.6909(2) 0.7500 0.07191(14) 0.0246(6) Uani 1 2 d S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N3 B1 N1 108.25(17) . .
N3 B1 N1 108.25(17) . 4_565
N1 B1 N1 111.6(2) . 4_565
N3 B1 H1 109.6 . .
N1 B1 H1 109.6 . .
N1 B1 H1 109.6 4_565 .
N6 B2 N6 111.3(2) 4_575 .
N6 B2 N8 108.03(17) 4_575 .
N6 B2 N8 108.03(17) . .
N6 B2 H2 109.8 4_575 .
N6 B2 H2 109.8 . .
N8 B2 H2 109.8 . .
C2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
N1 C2 C3 107.7(2) . .
N1 C2 C1 123.5(2) . .
C3 C2 C1 128.8(2) . .
C2 C3 C4 106.8(2) . .
C2 C3 H3 126.6 . .
C4 C3 H3 126.6 . .
N2 C4 C3 108.8(2) . .
N2 C4 C5 124.1(2) . .
C3 C4 C5 127.1(2) . .
C4 C5 C7 109.6(2) . .
C4 C5 C6 109.8(2) . .
C7 C5 C6 108.5(2) . .
C4 C5 C8 110.93(19) . .
C7 C5 C8 110.2(2) . .
C6 C5 C8 107.7(2) . .
C5 C6 H6A 109.5 . .
C5 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C5 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C5 C7 H7A 109.5 . .
C5 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C5 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C5 C8 H8A 109.5 . .
C5 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C5 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C10 C9 H9A 109.5 . .
C10 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C10 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
N3 C10 C11 107.2(3) . .
N3 C10 C9 122.8(3) . .
C11 C10 C9 130.0(3) . .
C10 C11 C12 106.6(3) . .
C10 C11 H11 126.7 . .
C12 C11 H11 126.7 . .
N4 C12 C11 108.8(3) . .
N4 C12 C13 122.7(3) . .
C11 C12 C13 128.4(3) . .
C12 C13 C15 109.76(18) . .
C12 C13 C15 109.76(18) . 4_565
C15 C13 C15 110.7(3) . 4_565
C12 C13 C14 109.8(3) . .
C15 C13 C14 108.38(19) . .
C15 C13 C14 108.38(19) 4_565 .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C13 C15 H15A 109.5 . .
C13 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C13 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C17 C16 H16A 109.5 . .
C17 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C17 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
N6 C17 C18 107.6(2) . .
N6 C17 C16 123.4(2) . .
C18 C17 C16 129.0(2) . .
C17 C18 C19 106.6(2) . .
C17 C18 H18 126.7 . .
C19 C18 H18 126.7 . .
N7 C19 C18 109.2(2) . .
N7 C19 C20 124.1(2) . .
C18 C19 C20 126.7(2) . .
C19 C20 C22 111.12(19) . .
C19 C20 C23 109.15(19) . .
C22 C20 C23 110.5(2) . .
C19 C20 C21 109.50(19) . .
C22 C20 C21 108.0(2) . .
C23 C20 C21 108.5(2) . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C20 C22 H22A 109.5 . .
C20 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C20 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C20 C23 H23A 109.5 . .
C20 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C20 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C25 C24 H24A 109.5 . .
C25 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C25 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
N8 C25 C26 107.9(3) . .
N8 C25 C24 122.7(3) . .
C26 C25 C24 129.4(3) . .
C25 C26 C27 106.8(3) . .
C25 C26 H26 126.6 . .
C27 C26 H26 126.6 . .
N9 C27 C26 108.2(3) . .
N9 C27 C28 123.9(3) . .
C26 C27 C28 127.9(3) . .
C27 C28 C29 109.3(3) . .
C27 C28 C30 109.70(17) . 4_575
C29 C28 C30 108.63(17) . 4_575
C27 C28 C30 109.70(17) . .
C29 C28 C30 108.64(17) . .
C30 C28 C30 110.8(3) 4_575 .
C28 C29 H29A 109.5 . .
C28 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C28 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C28 C30 H30A 109.5 . .
C28 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C28 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
N4 Cu1 O1 170.38(10) . .
N4 Cu1 N2 90.44(7) . .
O1 Cu1 N2 95.58(7) . .
N4 Cu1 N2 90.44(7) . 4_565
O1 Cu1 N2 95.58(7) . 4_565
N2 Cu1 N2 102.28(10) . 4_565
N4 Cu1 O2 112.02(10) . .
O1 Cu1 O2 58.36(10) . .
N2 Cu1 O2 125.36(5) . .
N2 Cu1 O2 125.36(5) 4_565 .
N9 Cu2 O3 170.82(10) . .
N9 Cu2 N7 90.10(7) . .
O3 Cu2 N7 95.57(6) . .
N9 Cu2 N7 90.10(7) . 4_575
O3 Cu2 N7 95.57(6) . 4_575
N7 Cu2 N7 103.35(10) . 4_575
N9 Cu2 O4 111.60(10) . .
O3 Cu2 O4 59.22(9) . .
N7 Cu2 O4 125.16(5) . .
N7 Cu2 O4 125.16(5) 4_575 .
C2 N1 N2 109.57(18) . .
C2 N1 B1 129.3(2) . .
N2 N1 B1 120.8(2) . .
C4 N2 N1 107.13(17) . .
C4 N2 Cu1 143.40(15) . .
N1 N2 Cu1 108.97(13) . .
C10 N3 N4 109.6(2) . .
C10 N3 B1 129.9(3) . .
N4 N3 B1 120.5(2) . .
C12 N4 N3 107.7(2) . .
C12 N4 Cu1 139.9(2) . .
N3 N4 Cu1 112.38(19) . .
O2 N5 O1 113.3(3) . .
C17 N6 N7 109.57(18) . .
C17 N6 B2 129.3(2) . .
N7 N6 B2 120.8(2) . .
C19 N7 N6 107.01(17) . .
C19 N7 Cu2 143.35(15) . .
N6 N7 Cu2 108.94(13) . .
C25 N8 N9 109.5(2) . .
C25 N8 B2 130.1(3) . .
N9 N8 B2 120.5(2) . .
C27 N9 N8 107.7(2) . .
C27 N9 Cu2 140.3(2) . .
N8 N9 Cu2 112.05(18) . .
O4 N10 O3 111.8(3) . .
N5 O1 Cu1 100.02(19) . .
N5 O2 Cu1 88.3(2) . .
N10 O3 Cu2 98.95(18) . .
N10 O4 Cu2 90.00(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
B1 N3 1.540(4) .
B1 N1 1.546(3) .
B1 N1 1.546(3) 4_565
B1 H1 1.0000 .
B2 N6 1.546(3) 4_575
B2 N6 1.546(3) .
B2 N8 1.547(4) .
B2 H2 1.0000 .
C1 C2 1.494(3) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 N1 1.350(3) .
C2 C3 1.372(3) .
C3 C4 1.401(3) .
C3 H3 0.9500 .
C4 N2 1.340(3) .
C4 C5 1.511(3) .
C5 C7 1.532(3) .
C5 C6 1.534(3) .
C5 C8 1.537(3) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 C10 1.474(4) .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 N3 1.357(4) .
C10 C11 1.378(5) .
C11 C12 1.399(4) .
C11 H11 0.9500 .
C12 N4 1.335(4) .
C12 C13 1.519(5) .
C13 C15 1.529(3) .
C13 C15 1.529(3) 4_565
C13 C14 1.535(5) .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 C17 1.490(3) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 N6 1.353(3) .
C17 C18 1.376(3) .
C18 C19 1.395(3) .
C18 H18 0.9500 .
C19 N7 1.339(3) .
C19 C20 1.522(3) .
C20 C22 1.532(3) .
C20 C23 1.532(3) .
C20 C21 1.538(3) .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 C25 1.501(4) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 N8 1.344(4) .
C25 C26 1.382(4) .
C26 C27 1.397(4) .
C26 H26 0.9500 .
C27 N9 1.351(4) .
C27 C28 1.506(4) .
C28 C29 1.527(4) .
C28 C30 1.539(3) 4_575
C28 C30 1.539(3) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
Cu1 N4 1.960(3) .
Cu1 O1 1.973(2) .
Cu1 N2 2.0735(19) .
Cu1 N2 2.0735(19) 4_565
Cu1 O2 2.255(3) .
Cu2 N9 1.958(2) .
Cu2 O3 1.995(2) .
Cu2 N7 2.0641(19) .
Cu2 N7 2.0642(19) 4_575
Cu2 O4 2.197(2) .
N1 N2 1.380(2) .
N3 N4 1.366(3) .
N5 O2 1.211(4) .
N5 O1 1.274(4) .
N6 N7 1.377(2) .
N8 N9 1.373(3) .
N10 O4 1.242(4) .
N10 O3 1.268(3) .
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_4
N1 C2 C3 C4 0.7(3) . .
C1 C2 C3 C4 -177.4(2) . .
C2 C3 C4 N2 -0.7(3) . .
C2 C3 C4 C5 -179.9(2) . .
N2 C4 C5 C7 -82.4(3) . .
C3 C4 C5 C7 96.7(3) . .
N2 C4 C5 C6 158.4(2) . .
C3 C4 C5 C6 -22.5(3) . .
N2 C4 C5 C8 39.6(3) . .
C3 C4 C5 C8 -141.4(2) . .
N3 C10 C11 C12 0.000(1) . .
C9 C10 C11 C12 180.000(1) . .
C10 C11 C12 N4 0.000(1) . .
C10 C11 C12 C13 180.000(1) . .
N4 C12 C13 C15 -60.96(19) . .
C11 C12 C13 C15 119.04(19) . .
N4 C12 C13 C15 60.96(19) . 4_565
C11 C12 C13 C15 -119.04(19) . 4_565
N4 C12 C13 C14 180.000(1) . .
C11 C12 C13 C14 0.000(2) . .
N6 C17 C18 C19 0.5(3) . .
C16 C17 C18 C19 -178.9(2) . .
C17 C18 C19 N7 -1.0(3) . .
C17 C18 C19 C20 179.0(2) . .
N7 C19 C20 C22 36.4(3) . .
C18 C19 C20 C22 -143.6(2) . .
N7 C19 C20 C23 -85.7(3) . .
C18 C19 C20 C23 94.3(3) . .
N7 C19 C20 C21 155.6(2) . .
C18 C19 C20 C21 -24.4(3) . .
N8 C25 C26 C27 0.000(1) . .
C24 C25 C26 C27 180.0 . .
C25 C26 C27 N9 0.000(1) . .
C25 C26 C27 C28 180.0 . .
N9 C27 C28 C29 180.000(1) . .
C26 C27 C28 C29 0.0 . .
N9 C27 C28 C30 -60.96(17) . 4_575
C26 C27 C28 C30 119.04(17) . 4_575
N9 C27 C28 C30 60.96(17) . .
C26 C27 C28 C30 -119.04(17) . .
C3 C2 N1 N2 -0.5(2) . .
C1 C2 N1 N2 177.8(2) . .
C3 C2 N1 B1 -174.2(2) . .
C1 C2 N1 B1 4.1(4) . .
N3 B1 N1 C2 122.1(3) . .
N1 B1 N1 C2 -118.8(2) 4_565 .
N3 B1 N1 N2 -50.9(3) . .
N1 B1 N1 N2 68.1(3) 4_565 .
C3 C4 N2 N1 0.4(2) . .
C5 C4 N2 N1 179.6(2) . .
C3 C4 N2 Cu1 -169.80(19) . .
C5 C4 N2 Cu1 9.4(4) . .
C2 N1 N2 C4 0.0(2) . .
B1 N1 N2 C4 174.3(2) . .
C2 N1 N2 Cu1 173.88(14) . .
B1 N1 N2 Cu1 -11.8(2) . .
N4 Cu1 N2 C4 -132.5(3) . .
O1 Cu1 N2 C4 40.0(3) . .
N2 Cu1 N2 C4 137.0(2) 4_565 .
O2 Cu1 N2 C4 -14.8(3) . .
N4 Cu1 N2 N1 57.40(14) . .
O1 Cu1 N2 N1 -130.11(13) . .
N2 Cu1 N2 N1 -33.15(17) 4_565 .
O2 Cu1 N2 N1 175.12(13) . .
C11 C10 N3 N4 0.0 . .
C9 C10 N3 N4 180.000(1) . .
C11 C10 N3 B1 180.000(1) . .
C9 C10 N3 B1 0.000(1) . .
N1 B1 N3 C10 -119.43(17) . .
N1 B1 N3 C10 119.43(17) 4_565 .
N1 B1 N3 N4 60.57(17) . .
N1 B1 N3 N4 -60.57(17) 4_565 .
C11 C12 N4 N3 0.0 . .
C13 C12 N4 N3 180.0 . .
C11 C12 N4 Cu1 180.0 . .
C13 C12 N4 Cu1 0.000(1) . .
C10 N3 N4 C12 0.000(1) . .
B1 N3 N4 C12 180.0 . .
C10 N3 N4 Cu1 180.0 . .
B1 N3 N4 Cu1 0.0 . .
N2 Cu1 N4 C12 128.86(5) . .
N2 Cu1 N4 C12 -128.86(5) 4_565 .
O2 Cu1 N4 C12 0.000(1) . .
N2 Cu1 N4 N3 -51.14(5) . .
N2 Cu1 N4 N3 51.14(5) 4_565 .
O2 Cu1 N4 N3 180.0 . .
C18 C17 N6 N7 0.2(2) . .
C16 C17 N6 N7 179.6(2) . .
C18 C17 N6 B2 -173.5(2) . .
C16 C17 N6 B2 5.9(4) . .
N6 B2 N6 C17 -118.0(2) 4_575 .
N8 B2 N6 C17 123.6(3) . .
N6 B2 N6 N7 68.9(3) 4_575 .
N8 B2 N6 N7 -49.5(3) . .
C18 C19 N7 N6 1.1(2) . .
C20 C19 N7 N6 -178.86(19) . .
C18 C19 N7 Cu2 -167.33(19) . .
C20 C19 N7 Cu2 12.7(4) . .
C17 N6 N7 C19 -0.8(2) . .
B2 N6 N7 C19 173.5(2) . .
C17 N6 N7 Cu2 171.94(14) . .
B2 N6 N7 Cu2 -13.7(2) . .
N9 Cu2 N7 C19 -132.4(3) . .
O3 Cu2 N7 C19 40.3(3) . .
N7 Cu2 N7 C19 137.4(2) 4_575 .
O4 Cu2 N7 C19 -15.6(3) . .
N9 Cu2 N7 N6 59.23(14) . .
O3 Cu2 N7 N6 -128.00(13) . .
N7 Cu2 N7 N6 -30.90(17) 4_575 .
O4 Cu2 N7 N6 176.08(12) . .
C26 C25 N8 N9 0.0 . .
C24 C25 N8 N9 180.0 . .
C26 C25 N8 B2 180.0 . .
C24 C25 N8 B2 0.000(2) . .
N6 B2 N8 C25 119.72(17) 4_575 .
N6 B2 N8 C25 -119.72(17) . .
N6 B2 N8 N9 -60.28(17) 4_575 .
N6 B2 N8 N9 60.28(17) . .
C26 C27 N9 N8 0.0 . .
C28 C27 N9 N8 180.0 . .
C26 C27 N9 Cu2 180.000(2) . .
C28 C27 N9 Cu2 0.000(2) . .
C25 N8 N9 C27 0.0 . .
B2 N8 N9 C27 180.000(1) . .
C25 N8 N9 Cu2 180.000(1) . .
B2 N8 N9 Cu2 0.0 . .
N7 Cu2 N9 C27 128.33(5) . .
N7 Cu2 N9 C27 -128.33(5) 4_575 .
O4 Cu2 N9 C27 0.000(2) . .
N7 Cu2 N9 N8 -51.67(5) . .
N7 Cu2 N9 N8 51.67(5) 4_575 .
O4 Cu2 N9 N8 180.0 . .
O2 N5 O1 Cu1 0.0 . .
N2 Cu1 O1 N5 -128.52(5) . .
N2 Cu1 O1 N5 128.52(5) 4_565 .
O2 Cu1 O1 N5 0.0 . .
O1 N5 O2 Cu1 0.0 . .
N4 Cu1 O2 N5 180.0 . .
O1 Cu1 O2 N5 0.0 . .
N2 Cu1 O2 N5 72.71(8) . .
N2 Cu1 O2 N5 -72.71(8) 4_565 .
O4 N10 O3 Cu2 0.0 . .
N7 Cu2 O3 N10 -127.98(5) . .
N7 Cu2 O3 N10 127.98(5) 4_575 .
O4 Cu2 O3 N10 0.0 . .
O3 N10 O4 Cu2 0.0 . .
N9 Cu2 O4 N10 180.0 . .
O3 Cu2 O4 N10 0.0 . .
N7 Cu2 O4 N10 73.66(7) . .
N7 Cu2 O4 N10 -73.66(7) 4_575 .
