#------------------------------------------------------------------------------
#$Date: 2025-11-25 12:41:17 +0100 (Tue 25 de Nov de 2025) $
#$Revision: 303372 $
#$URL: svn://www.crystallography.net/cod/cif/7/25/12/7251273.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_7251273
loop_
_publ_author_name
'Guelfi, Massimo'
'Taddei, Marco'
'Bresciani, Giulio'
_publ_section_title
;
 Stepwise single-crystal-to-single-crystal phase transition in
 copper-based coordination polymers triggered by solvent release
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D5CE00919G
_journal_year                    2025
_chemical_formula_sum            'C37 H34 B2 Cu F8 N12 O'
_chemical_formula_weight         899.92
_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   mixed
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2025-09-22 deposited with the CCDC.	2025-11-24 downloaded from the CCDC.
;
_cell_angle_alpha                94.875(4)
_cell_angle_beta                 94.077(4)
_cell_angle_gamma                97.335(3)
_cell_formula_units_Z            2
_cell_length_a                   7.7119(7)
_cell_length_b                   9.8289(9)
_cell_length_c                   27.118(3)
_cell_measurement_reflns_used    9879
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.47
_cell_measurement_theta_min      2.268
_cell_volume                     2024.3(3)
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.887
_diffrn_measured_fraction_theta_max 0.887
_diffrn_measurement_device_type  'Bruker D8-Venture'
_diffrn_measurement_method       Phi-Omega
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_Laue_measured_fraction_full 0.887
_diffrn_reflns_Laue_measured_fraction_max 0.887
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            28868
_diffrn_reflns_point_group_measured_fraction_full 0.887
_diffrn_reflns_point_group_measured_fraction_max 0.887
_diffrn_reflns_theta_full        25.025
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         2.099
_exptl_absorpt_coefficient_mu    0.624
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Sheldrick G.M., 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_description       block
_exptl_crystal_F_000             918
_exptl_crystal_size_max          0.158
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.072
_exptl_transmission_factor_max   0.7454
_exptl_transmission_factor_min   0.6435
_refine_diff_density_max         1.419
_refine_diff_density_min         -1.021
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.212
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     567
_refine_ls_number_reflns         6339
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.212
_refine_ls_R_factor_all          0.0944
_refine_ls_R_factor_gt           0.0917
_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)+(0.0152P)²+20.3579P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2097
_refine_ls_wR_factor_ref         0.2108
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6055
_reflns_number_total             6339
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce00919g2.cif
_cod_data_source_block           UdP-7-MeOH
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_cell_volume        2024.4(3)
_cod_database_code               7251273
_shelx_shelxl_version_number     2019/1
_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.
;
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 0.83303(10) 0.51639(7) 0.26545(3) 0.0184(2) Uani 1 1 d . . . . .
F1 F 1.0978(10) 0.8188(6) 0.1260(2) 0.0873(14) Uani 1 1 d . . . . .
F2 F 1.0196(10) 0.8763(6) 0.0506(2) 0.0873(14) Uani 1 1 d . . . . .
F3 F 1.1880(10) 1.0300(6) 0.1024(2) 0.0873(14) Uani 1 1 d . . . . .
F4 F 0.9249(12) 0.9876(8) 0.1221(3) 0.101(2) Uani 1 1 d . . . . .
F5 F 1.2688(11) 0.1204(8) 0.6200(3) 0.049(2) Uani 0.644(10) 1 d . . P A 1
F6 F 1.2765(17) 0.1320(13) 0.5372(4) 0.080(4) Uani 0.644(10) 1 d . . P A 1
F7 F 1.4703(10) 0.0151(8) 0.5790(3) 0.052(3) Uani 0.644(10) 1 d . . P A 1
F8 F 1.1781(13) -0.0691(11) 0.5683(5) 0.067(3) Uani 0.644(10) 1 d . . P A 1
F9 F 1.404(2) 0.1675(17) 0.6009(6) 0.066(5) Uani 0.356(10) 1 d . . P A 2
F10 F 1.138(2) 0.1726(18) 0.5617(7) 0.072(6) Uani 0.356(10) 1 d . . P A 2
F11 F 1.329(3) 0.0526(18) 0.5254(7) 0.061(4) Uani 0.356(10) 1 d . . P A 2
F12 F 1.210(3) -0.0281(19) 0.5920(8) 0.061(4) Uani 0.356(10) 1 d . . P A 2
O1 O 1.0511(6) 0.5323(5) 0.21064(19) 0.0221(10) Uani 1 1 d . . . . .
H9 H 1.030(10) 0.513(8) 0.175(3) 0.033 Uiso 1 1 d . U . . .
N8 N 0.0441(7) 0.5475(7) -0.1149(2) 0.0300(14) Uani 1 1 d . . . . .
N4 N -0.1180(7) 1.3271(5) 0.2802(2) 0.0217(12) Uani 1 1 d . . . . .
N5 N 0.6539(7) 0.4337(5) 0.2093(2) 0.0184(12) Uani 1 1 d . . . . .
N2 N 0.6045(6) 0.8661(5) 0.2462(2) 0.0213(13) Uani 1 1 d . . . . .
N7 N 0.1764(7) 0.5610(6) -0.0393(2) 0.0271(13) Uani 1 1 d . . . . .
N3 N 0.0392(6) 1.1556(5) 0.2828(2) 0.0196(12) Uani 1 1 d . . . . .
N9 N 0.9990(7) 0.5984(5) 0.3243(2) 0.0209(12) Uani 1 1 d . . . . .
N1 N 0.7747(6) 0.7057(5) 0.2519(2) 0.0203(12) Uani 1 1 d . . . . .
N6 N 0.4913(7) 0.4106(6) 0.1384(2) 0.0222(12) Uani 1 1 d . . . . .
N10 N 1.1485(7) 0.6316(6) 0.3977(2) 0.0244(13) Uani 1 1 d . . . . .
N11 N 1.4156(7) 0.5576(6) 0.5900(2) 0.0276(14) Uani 1 1 d . . . . .
N12 N 1.4320(10) 0.4836(7) 0.6662(3) 0.051(2) Uani 1 1 d . . . . .
C13 C 0.6094(7) 0.4917(6) 0.1693(3) 0.0187(14) Uani 1 1 d . . . . .
H13 H 0.656616 0.582160 0.163110 0.022 Uiso 1 1 calc R U . . .
C5 C 0.4268(8) 0.9750(6) 0.3040(3) 0.0238(16) Uani 1 1 d . . . . .
H5 H 0.500212 0.951241 0.330691 0.029 Uiso 1 1 calc R U . . .
C4 C 0.4601(8) 0.9423(6) 0.2555(3) 0.0213(15) Uani 1 1 d . . . . .
C11 C -0.1775(8) 1.2410(6) 0.3153(3) 0.0219(15) Uani 1 1 d . . . . .
H11 H -0.273092 1.253843 0.334657 0.026 Uiso 1 1 calc R U . . .
C1 C 0.6397(8) 0.7562(6) 0.2694(3) 0.0195(14) Uani 1 1 d . . . . .
H1 H 0.575489 0.720007 0.295113 0.023 Uiso 1 1 calc R U . . .
C9 C 0.1825(7) 1.0783(6) 0.2734(3) 0.0187(14) Uani 1 1 d . . . . .
C12 C 0.0120(8) 1.2715(6) 0.2611(3) 0.0207(14) Uani 1 1 d . . . . .
H12 H 0.077724 1.307644 0.235723 0.025 Uiso 1 1 calc R U . . .
C2 C 0.8312(9) 0.7877(6) 0.2154(3) 0.0238(15) Uani 1 1 d . . . . .
H2 H 0.927046 0.775592 0.196036 0.029 Uiso 1 1 calc R U . . .
C24 C 0.0965(9) 0.4766(8) -0.0787(3) 0.0297(16) Uani 1 1 d . . . . .
H24 H 0.080367 0.378822 -0.080147 0.036 Uiso 1 1 calc R U . . .
C8 C 0.2165(8) 1.0461(6) 0.2249(3) 0.0206(15) Uani 1 1 d . . . . .
H8 H 0.143980 1.070965 0.198305 0.025 Uiso 1 1 calc R U . . .
C10 C -0.0805(8) 1.1372(6) 0.3180(3) 0.0226(15) Uani 1 1 d . . . . .
H10 H -0.091900 1.066023 0.339653 0.027 Uiso 1 1 calc R U . . .
C16 C 0.4106(8) 0.4475(7) 0.0929(3) 0.0225(15) Uani 1 1 d . . . . .
C7 C 0.3586(8) 0.9765(6) 0.2155(3) 0.0219(15) Uani 1 1 d . . . . .
H7 H 0.385114 0.953046 0.182468 0.026 Uiso 1 1 calc R U . . .
C3 C 0.7264(8) 0.8880(6) 0.2118(3) 0.0219(15) Uani 1 1 d . . . . .
H3 H 0.735247 0.959025 0.190114 0.026 Uiso 1 1 calc R U . . .
C6 C 0.2838(8) 1.0432(6) 0.3131(3) 0.0227(15) Uani 1 1 d . . . . .
H6 H 0.256209 1.065352 0.346183 0.027 Uiso 1 1 calc R U . . .
C14 C 0.5568(9) 0.3052(6) 0.2038(3) 0.0235(15) Uani 1 1 d . . . . .
H14 H 0.560888 0.237563 0.226721 0.028 Uiso 1 1 calc R U . . .
C34 C 1.5441(9) 0.6472(8) 0.6194(3) 0.0330(18) Uani 1 1 d . . . . .
H34 H 1.610391 0.727382 0.609690 0.040 Uiso 1 1 calc R U . . .
C21 C 0.2551(8) 0.5218(7) 0.0055(3) 0.0245(15) Uani 1 1 d . . . . .
C17 C 0.4012(10) 0.5843(7) 0.0867(3) 0.0300(16) Uani 1 1 d . . . . .
H17 H 0.447818 0.653645 0.112398 0.036 Uiso 1 1 calc R U . . .
C19 C 0.3388(10) 0.3491(7) 0.0565(3) 0.0335(18) Uani 1 1 d . . . . .
H19 H 0.341160 0.254654 0.061267 0.040 Uiso 1 1 calc R U . . .
C15 C 0.4545(9) 0.2901(7) 0.1604(3) 0.0281(16) Uani 1 1 d . . . . .
H15 H 0.373296 0.211925 0.147734 0.034 Uiso 1 1 calc R U . . .
C28 C 1.2178(9) 0.6084(7) 0.4462(3) 0.0262(16) Uani 1 1 d . . . . .
C25 C 1.0505(9) 0.5407(7) 0.3640(3) 0.0273(16) Uani 1 1 d . . . . .
H25 H 1.021415 0.445805 0.368263 0.033 Uiso 1 1 calc R U . . .
C33 C 1.3488(9) 0.5731(7) 0.5410(3) 0.0276(16) Uani 1 1 d . . . . .
C18 C 0.3239(9) 0.6203(8) 0.0431(3) 0.0309(17) Uani 1 1 d . . . . .
H18 H 0.318349 0.714752 0.039018 0.037 Uiso 1 1 calc R U . . .
B1 B 1.073(2) 0.9221(14) 0.0990(5) 0.073(3) Uani 1 1 d . . . . .
B2 B 1.289(2) 0.0608(14) 0.5740(5) 0.073(3) Uani 1 1 d . . . . .
C20 C 0.2619(10) 0.3846(8) 0.0123(3) 0.0347(18) Uani 1 1 d . . . . .
H20 H 0.214066 0.314840 -0.013141 0.042 Uiso 1 1 calc R U . . .
C35 C 1.5561(10) 0.5971(8) 0.6650(3) 0.0364(19) Uani 1 1 d . . . . .
H35 H 1.638303 0.635262 0.691885 0.044 Uiso 1 1 calc R U . . .
C31 C 1.2618(10) 0.4617(7) 0.5106(3) 0.0338(18) Uani 1 1 d . . . . .
H31 H 1.247203 0.372614 0.522139 0.041 Uiso 1 1 calc R U . . .
C37 C 1.2284(9) 0.5955(8) 0.2189(3) 0.0335(18) Uani 1 1 d . . . . .
H37A H 1.247480 0.645629 0.252081 0.050 Uiso 1 1 calc R U . . .
H37B H 1.253364 0.659923 0.193857 0.050 Uiso 1 1 calc R U . . .
H37C H 1.306668 0.524519 0.216530 0.050 Uiso 1 1 calc R U . . .
C30 C 1.1962(11) 0.4812(8) 0.4635(3) 0.0368(19) Uani 1 1 d . . . . .
H30 H 1.135129 0.404951 0.442647 0.044 Uiso 1 1 calc R U . . .
C22 C 0.1767(13) 0.6938(9) -0.0527(3) 0.049(2) Uani 1 1 d . . . . .
H22 H 0.224840 0.776857 -0.033315 0.058 Uiso 1 1 calc R U . . .
C36 C 1.3576(11) 0.4601(8) 0.6201(3) 0.044(2) Uani 1 1 d . . . . .
H36 H 1.272372 0.382940 0.609157 0.053 Uiso 1 1 calc R U . . .
C23 C 0.0945(10) 0.6815(9) -0.0989(3) 0.0385(19) Uani 1 1 d . . . . .
H23 H 0.075110 0.756523 -0.117565 0.046 Uiso 1 1 calc R U . . .
C27 C 1.0709(12) 0.7331(8) 0.3331(3) 0.044(2) Uani 1 1 d . . . . .
H27 H 1.059905 0.801648 0.310805 0.053 Uiso 1 1 calc R U . . .
C26 C 1.1593(14) 0.7539(8) 0.3778(3) 0.056(3) Uani 1 1 d . . . . .
H26 H 1.219057 0.839363 0.392985 0.067 Uiso 1 1 calc R U . . .
C29 C 1.3054(14) 0.7187(8) 0.4770(3) 0.055(3) Uani 1 1 d . . . . .
H29 H 1.320640 0.807626 0.465337 0.066 Uiso 1 1 calc R U . . .
C32 C 1.3704(15) 0.7016(9) 0.5240(4) 0.063(3) Uani 1 1 d . . . . .
H32 H 1.430296 0.778251 0.544889 0.075 Uiso 1 1 calc R U . . .
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'
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'
B B 0.0013 0.0007 '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'
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
N4 Cu1 N9 89.5(2) 1_645 . ?
N4 Cu1 N5 90.6(2) 1_645 . ?
N9 Cu1 N5 176.3(2) . . ?
N4 Cu1 N1 177.7(2) 1_645 . ?
N9 Cu1 N1 90.9(2) . . ?
N5 Cu1 N1 88.9(2) . . ?
N4 Cu1 O1 91.32(19) 1_645 . ?
N9 Cu1 O1 93.3(2) . . ?
N5 Cu1 O1 90.4(2) . . ?
N1 Cu1 O1 90.90(19) . . ?
C37 O1 Cu1 129.4(5) . . ?
C37 O1 H9 105(5) . . ?
Cu1 O1 H9 124(5) . . ?
C24 N8 C23 106.1(7) . . ?
C12 N4 C11 105.6(5) . . ?
C12 N4 Cu1 121.2(5) . 1_465 ?
C11 N4 Cu1 132.3(4) . 1_465 ?
C13 N5 C14 105.2(6) . . ?
C13 N5 Cu1 126.6(4) . . ?
C14 N5 Cu1 128.2(5) . . ?
C1 N2 C3 107.7(5) . . ?
C1 N2 C4 124.7(5) . . ?
C3 N2 C4 127.6(5) . . ?
C24 N7 C22 105.9(6) . . ?
C24 N7 C21 127.3(6) . . ?
C22 N7 C21 126.6(6) . . ?
C12 N3 C10 107.7(5) . . ?
C12 N3 C9 124.1(5) . . ?
C10 N3 C9 127.8(5) . . ?
C25 N9 C27 104.8(6) . . ?
C25 N9 Cu1 129.2(5) . . ?
C27 N9 Cu1 125.7(5) . . ?
C1 N1 C2 106.7(5) . . ?
C1 N1 Cu1 122.4(4) . . ?
C2 N1 Cu1 129.0(4) . . ?
C13 N6 C15 106.4(5) . . ?
C13 N6 C16 125.7(6) . . ?
C15 N6 C16 127.7(6) . . ?
C25 N10 C26 105.7(6) . . ?
C25 N10 C28 127.8(6) . . ?
C26 N10 C28 126.4(6) . . ?
C36 N11 C34 105.1(6) . . ?
C36 N11 C33 127.8(6) . . ?
C34 N11 C33 126.8(6) . . ?
C36 N12 C35 104.3(7) . . ?
N5 C13 N6 112.8(6) . . ?
N5 C13 H13 123.6 . . ?
N6 C13 H13 123.6 . . ?
C4 C5 C6 118.6(6) . . ?
C4 C5 H5 120.7 . . ?
C6 C5 H5 120.7 . . ?
C5 C4 C7 122.7(6) . . ?
C5 C4 N2 118.4(6) . . ?
C7 C4 N2 118.8(6) . . ?
C10 C11 N4 110.4(6) . . ?
C10 C11 H11 124.8 . . ?
N4 C11 H11 124.8 . . ?
N1 C1 N2 110.8(6) . . ?
N1 C1 H1 124.6 . . ?
N2 C1 H1 124.6 . . ?
C8 C9 C6 122.3(6) . . ?
C8 C9 N3 118.6(6) . . ?
C6 C9 N3 119.1(6) . . ?
N4 C12 N3 110.7(6) . . ?
N4 C12 H12 124.7 . . ?
N3 C12 H12 124.7 . . ?
C3 C2 N1 108.6(6) . . ?
C3 C2 H2 125.7 . . ?
N1 C2 H2 125.7 . . ?
N8 C24 N7 111.4(7) . . ?
N8 C24 H24 124.3 . . ?
N7 C24 H24 124.3 . . ?
C9 C8 C7 119.1(6) . . ?
C9 C8 H8 120.5 . . ?
C7 C8 H8 120.5 . . ?
C11 C10 N3 105.6(6) . . ?
C11 C10 H10 127.2 . . ?
N3 C10 H10 127.2 . . ?
C19 C16 C17 119.5(7) . . ?
C19 C16 N6 120.7(6) . . ?
C17 C16 N6 119.8(6) . . ?
C4 C7 C8 118.3(7) . . ?
C4 C7 H7 120.8 . . ?
C8 C7 H7 120.8 . . ?
C2 C3 N2 106.2(6) . . ?
C2 C3 H3 126.9 . . ?
N2 C3 H3 126.9 . . ?
C9 C6 C5 118.9(7) . . ?
C9 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
C15 C14 N5 109.3(6) . . ?
C15 C14 H14 125.4 . . ?
N5 C14 H14 125.4 . . ?
C35 C34 N11 106.5(7) . . ?
C35 C34 H34 126.7 . . ?
N11 C34 H34 126.7 . . ?
C18 C21 C20 118.7(7) . . ?
C18 C21 N7 120.2(6) . . ?
C20 C21 N7 121.1(7) . . ?
C16 C17 C18 120.0(7) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C16 C19 C20 120.8(7) . . ?
C16 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C14 C15 N6 106.4(6) . . ?
C14 C15 H15 126.8 . . ?
N6 C15 H15 126.8 . . ?
C30 C28 C29 118.9(7) . . ?
C30 C28 N10 122.1(6) . . ?
C29 C28 N10 119.0(6) . . ?
N9 C25 N10 112.1(6) . . ?
N9 C25 H25 123.9 . . ?
N10 C25 H25 123.9 . . ?
C32 C33 C31 120.1(7) . . ?
C32 C33 N11 118.9(7) . . ?
C31 C33 N11 120.9(6) . . ?
C21 C18 C17 121.0(7) . . ?
C21 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
F3 B1 F1 120.2(13) . . ?
F3 B1 F2 111.8(9) . . ?
F1 B1 F2 111.7(10) . . ?
F3 B1 F4 98.3(10) . . ?
F1 B1 F4 104.6(9) . . ?
F2 B1 F4 108.5(12) . . ?
F6 B2 F5 118.6(14) . . ?
F12 B2 F11 124.2(15) . . ?
F12 B2 F9 123.8(16) . . ?
F11 B2 F9 108.4(13) . . ?
F6 B2 F8 114.6(13) . . ?
F5 B2 F8 106.6(10) . . ?
F6 B2 F7 109.7(12) . . ?
F5 B2 F7 104.0(11) . . ?
F8 B2 F7 101.3(11) . . ?
F12 B2 F10 104.6(17) . . ?
F11 B2 F10 91.3(14) . . ?
F9 B2 F10 91.3(12) . . ?
C21 C20 C19 119.9(7) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C34 C35 N12 110.4(7) . . ?
C34 C35 H35 124.8 . . ?
N12 C35 H35 124.8 . . ?
C30 C31 C33 119.2(7) . . ?
C30 C31 H31 120.4 . . ?
C33 C31 H31 120.4 . . ?
O1 C37 H37A 109.5 . . ?
O1 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O1 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C28 C30 C31 121.1(7) . . ?
C28 C30 H30 119.5 . . ?
C31 C30 H30 119.5 . . ?
C23 C22 N7 106.2(7) . . ?
C23 C22 H22 126.9 . . ?
N7 C22 H22 126.9 . . ?
N12 C36 N11 113.4(7) . . ?
N12 C36 H36 123.3 . . ?
N11 C36 H36 123.3 . . ?
N8 C23 C22 110.4(7) . . ?
N8 C23 H23 124.8 . . ?
C22 C23 H23 124.8 . . ?
C26 C27 N9 109.5(7) . . ?
C26 C27 H27 125.2 . . ?
N9 C27 H27 125.2 . . ?
C27 C26 N10 107.8(7) . . ?
C27 C26 H26 126.1 . . ?
N10 C26 H26 126.1 . . ?
C32 C29 C28 120.8(8) . . ?
C32 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C29 C32 C33 119.8(8) . . ?
C29 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
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 N4 2.012(5) 1_645 ?
Cu1 N9 2.016(6) . ?
Cu1 N5 2.022(5) . ?
Cu1 N1 2.026(5) . ?
Cu1 O1 2.322(5) . ?
F1 B1 1.326(16) . ?
F2 B1 1.368(13) . ?
F3 B1 1.284(13) . ?
F4 B1 1.529(18) . ?
F5 B2 1.360(15) . ?
F6 B2 1.271(16) . ?
F7 B2 1.526(19) . ?
F8 B2 1.431(15) . ?
F9 B2 1.40(2) . ?
F10 B2 1.73(2) . ?
F11 B2 1.37(2) . ?
F12 B2 1.16(2) . ?
O1 C37 1.422(8) . ?
O1 H9 0.98(8) . ?
N8 C24 1.321(9) . ?
N8 C23 1.349(10) . ?
N4 C12 1.318(8) . ?
N4 C11 1.390(9) . ?
N5 C13 1.313(8) . ?
N5 C14 1.375(8) . ?
N2 C1 1.343(8) . ?
N2 C3 1.380(9) . ?
N2 C4 1.444(8) . ?
N7 C24 1.355(9) . ?
N7 C22 1.384(10) . ?
N7 C21 1.423(9) . ?
N3 C12 1.358(8) . ?
N3 C10 1.383(9) . ?
N3 C9 1.444(7) . ?
N9 C25 1.319(9) . ?
N9 C27 1.363(9) . ?
N1 C1 1.311(8) . ?
N1 C2 1.389(9) . ?
N6 C13 1.326(8) . ?
N6 C15 1.377(8) . ?
N6 C16 1.439(8) . ?
N10 C25 1.339(9) . ?
N10 C26 1.354(10) . ?
N10 C28 1.432(9) . ?
N11 C36 1.364(10) . ?
N11 C34 1.391(9) . ?
N11 C33 1.420(9) . ?
N12 C36 1.327(11) . ?
N12 C35 1.379(10) . ?
C13 H13 0.9500 . ?
C5 C4 1.377(10) . ?
C5 C6 1.388(9) . ?
C5 H5 0.9500 . ?
C4 C7 1.381(9) . ?
C11 C10 1.344(9) . ?
C11 H11 0.9500 . ?
C1 H1 0.9500 . ?
C9 C8 1.377(10) . ?
C9 C6 1.379(9) . ?
C12 H12 0.9500 . ?
C2 C3 1.357(9) . ?
C2 H2 0.9500 . ?
C24 H24 0.9500 . ?
C8 C7 1.391(9) . ?
C8 H8 0.9500 . ?
C10 H10 0.9500 . ?
C16 C19 1.357(10) . ?
C16 C17 1.379(10) . ?
C7 H7 0.9500 . ?
C3 H3 0.9500 . ?
C6 H6 0.9500 . ?
C14 C15 1.355(10) . ?
C14 H14 0.9500 . ?
C34 C35 1.371(11) . ?
C34 H34 0.9500 . ?
C21 C18 1.372(10) . ?
C21 C20 1.384(10) . ?
C17 C18 1.379(10) . ?
C17 H17 0.9500 . ?
C19 C20 1.390(11) . ?
C19 H19 0.9500 . ?
C15 H15 0.9500 . ?
C28 C30 1.367(10) . ?
C28 C29 1.381(11) . ?
C25 H25 0.9500 . ?
C33 C32 1.375(11) . ?
C33 C31 1.380(10) . ?
C18 H18 0.9500 . ?
C20 H20 0.9500 . ?
C35 H35 0.9500 . ?
C31 C30 1.380(11) . ?
C31 H31 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C30 H30 0.9500 . ?
C22 C23 1.353(11) . ?
C22 H22 0.9500 . ?
C36 H36 0.9500 . ?
C23 H23 0.9500 . ?
C27 C26 1.335(12) . ?
C27 H27 0.9500 . ?
C26 H26 0.9500 . ?
C29 C32 1.370(12) . ?
C29 H29 0.9500 . ?
C32 H32 0.9500 . ?
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
C14 N5 C13 N6 0.0(7) . . . . ?
Cu1 N5 C13 N6 178.3(4) . . . . ?
C15 N6 C13 N5 0.7(7) . . . . ?
C16 N6 C13 N5 176.7(6) . . . . ?
C6 C5 C4 C7 1.0(9) . . . . ?
C6 C5 C4 N2 -177.4(5) . . . . ?
C1 N2 C4 C5 44.3(9) . . . . ?
C3 N2 C4 C5 -137.8(7) . . . . ?
C1 N2 C4 C7 -134.1(7) . . . . ?
C3 N2 C4 C7 43.8(9) . . . . ?
C12 N4 C11 C10 1.6(8) . . . . ?
Cu1 N4 C11 C10 -166.8(5) 1_465 . . . ?
C2 N1 C1 N2 0.3(7) . . . . ?
Cu1 N1 C1 N2 -165.3(4) . . . . ?
C3 N2 C1 N1 -0.6(7) . . . . ?
C4 N2 C1 N1 177.7(6) . . . . ?
C12 N3 C9 C8 -47.8(9) . . . . ?
C10 N3 C9 C8 140.1(7) . . . . ?
C12 N3 C9 C6 130.2(7) . . . . ?
C10 N3 C9 C6 -42.0(9) . . . . ?
C11 N4 C12 N3 -0.7(7) . . . . ?
Cu1 N4 C12 N3 169.3(4) 1_465 . . . ?
C10 N3 C12 N4 -0.4(7) . . . . ?
C9 N3 C12 N4 -173.9(6) . . . . ?
C1 N1 C2 C3 0.2(8) . . . . ?
Cu1 N1 C2 C3 164.4(5) . . . . ?
C23 N8 C24 N7 1.3(8) . . . . ?
C22 N7 C24 N8 -1.5(9) . . . . ?
C21 N7 C24 N8 -177.4(6) . . . . ?
C6 C9 C8 C7 -0.5(9) . . . . ?
N3 C9 C8 C7 177.4(5) . . . . ?
N4 C11 C10 N3 -1.9(8) . . . . ?
C12 N3 C10 C11 1.4(7) . . . . ?
C9 N3 C10 C11 174.6(6) . . . . ?
C13 N6 C16 C19 158.0(7) . . . . ?
C15 N6 C16 C19 -26.9(10) . . . . ?
C13 N6 C16 C17 -24.0(10) . . . . ?
C15 N6 C16 C17 151.1(7) . . . . ?
C5 C4 C7 C8 -0.3(9) . . . . ?
N2 C4 C7 C8 178.0(5) . . . . ?
C9 C8 C7 C4 0.1(9) . . . . ?
N1 C2 C3 N2 -0.5(7) . . . . ?
C1 N2 C3 C2 0.7(7) . . . . ?
C4 N2 C3 C2 -177.5(6) . . . . ?
C8 C9 C6 C5 1.1(9) . . . . ?
N3 C9 C6 C5 -176.8(5) . . . . ?
C4 C5 C6 C9 -1.3(9) . . . . ?
C13 N5 C14 C15 -0.6(8) . . . . ?
Cu1 N5 C14 C15 -178.9(5) . . . . ?
C36 N11 C34 C35 0.6(8) . . . . ?
C33 N11 C34 C35 175.1(7) . . . . ?
C24 N7 C21 C18 -177.0(7) . . . . ?
C22 N7 C21 C18 7.8(11) . . . . ?
C24 N7 C21 C20 2.1(11) . . . . ?
C22 N7 C21 C20 -173.1(8) . . . . ?
C19 C16 C17 C18 -2.0(11) . . . . ?
N6 C16 C17 C18 -180.0(6) . . . . ?
C17 C16 C19 C20 2.5(11) . . . . ?
N6 C16 C19 C20 -179.5(7) . . . . ?
N5 C14 C15 N6 1.1(8) . . . . ?
C13 N6 C15 C14 -1.0(7) . . . . ?
C16 N6 C15 C14 -176.9(6) . . . . ?
C25 N10 C28 C30 3.1(11) . . . . ?
C26 N10 C28 C30 178.3(9) . . . . ?
C25 N10 C28 C29 -175.2(8) . . . . ?
C26 N10 C28 C29 0.0(12) . . . . ?
C27 N9 C25 N10 1.0(9) . . . . ?
Cu1 N9 C25 N10 -173.8(4) . . . . ?
C26 N10 C25 N9 -0.1(9) . . . . ?
C28 N10 C25 N9 175.9(6) . . . . ?
C36 N11 C33 C32 153.6(9) . . . . ?
C34 N11 C33 C32 -19.8(12) . . . . ?
C36 N11 C33 C31 -25.8(11) . . . . ?
C34 N11 C33 C31 160.8(7) . . . . ?
C20 C21 C18 C17 1.0(11) . . . . ?
N7 C21 C18 C17 -179.8(6) . . . . ?
C16 C17 C18 C21 0.2(11) . . . . ?
C18 C21 C20 C19 -0.5(11) . . . . ?
N7 C21 C20 C19 -179.7(7) . . . . ?
C16 C19 C20 C21 -1.2(12) . . . . ?
N11 C34 C35 N12 -3.6(9) . . . . ?
C36 N12 C35 C34 5.3(10) . . . . ?
C32 C33 C31 C30 -0.4(12) . . . . ?
N11 C33 C31 C30 179.0(7) . . . . ?
C29 C28 C30 C31 -0.6(13) . . . . ?
N10 C28 C30 C31 -178.9(7) . . . . ?
C33 C31 C30 C28 0.7(12) . . . . ?
C24 N7 C22 C23 1.0(9) . . . . ?
C21 N7 C22 C23 177.0(7) . . . . ?
C35 N12 C36 N11 -5.0(11) . . . . ?
C34 N11 C36 N12 2.9(10) . . . . ?
C33 N11 C36 N12 -171.6(7) . . . . ?
C24 N8 C23 C22 -0.6(9) . . . . ?
N7 C22 C23 N8 -0.3(10) . . . . ?
C25 N9 C27 C26 -1.5(10) . . . . ?
Cu1 N9 C27 C26 173.5(7) . . . . ?
N9 C27 C26 N10 1.5(12) . . . . ?
C25 N10 C26 C27 -0.9(11) . . . . ?
C28 N10 C26 C27 -176.9(7) . . . . ?
C30 C28 C29 C32 0.2(15) . . . . ?
N10 C28 C29 C32 178.6(9) . . . . ?
C28 C29 C32 C33 0.1(17) . . . . ?
C31 C33 C32 C29 0.0(15) . . . . ?
N11 C33 C32 C29 -179.4(9) . . . . ?
