# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Cu_pybtz_PPh3
_database_code_depnum_ccdc_archive 'CCDC 2100419'
loop_
_audit_author_name
_audit_author_address
'Jesus Castro'
;Univ of Vigo
Spain
;
_audit_update_record             
;
2021-07-30 deposited with the CCDC.	2022-09-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C47 H38 Cu N4 P2, B F4'
_chemical_formula_sum            'C47 H38 B Cu F4 N4 P2'
_chemical_formula_weight         871.10

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'
P P 0.1023 0.0942 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 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'

_cell_length_a                   12.5593(9)
_cell_length_b                   13.8159(9)
_cell_length_c                   14.4530(9)
_cell_angle_alpha                73.092(2)
_cell_angle_beta                 68.530(2)
_cell_angle_gamma                63.003(2)
_cell_volume                     2055.9(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9201
_cell_measurement_theta_min      3.01
_cell_measurement_theta_max      28.30

_exptl_crystal_description       prism

_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_F_000             896
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.243
_exptl_crystal_size_mid          0.202
_exptl_crystal_size_min          0.183
_exptl_absorpt_coefficient_mu    0.667
_shelx_estimated_absorpt_T_min   0.855
_shelx_estimated_absorpt_T_max   0.888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6946
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker AXS Inc.)'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Incoatec high brillance I\muS microsource'
_diffrn_radiation_monochromator  'Incoatec HeliosTM multilayer optics'
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            92382
_diffrn_reflns_av_unetI/netI     0.0147
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.928
_diffrn_reflns_theta_max         28.315
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10220
_reflns_number_gt                9675
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 2012)'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0249P)²+1.4596P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10220
_refine_ls_number_parameters     532
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0268
_refine_ls_wR_factor_ref         0.0667
_refine_ls_wR_factor_gt          0.0656
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Cu Cu 0.28781(2) 0.38629(2) 0.28056(2) 0.01346(4) Uani 1 1 d . . . . .
P1 P 0.48518(3) 0.36262(2) 0.25715(2) 0.01278(6) Uani 1 1 d . . . . .
P2 P 0.21840(3) 0.25615(2) 0.37391(2) 0.01318(6) Uani 1 1 d . . . . .
N1 N 0.21482(10) 0.46273(9) 0.15882(8) 0.01494(19) Uani 1 1 d . . . . .
C2 C 0.21042(12) 0.41351(11) 0.09333(10) 0.0178(2) Uani 1 1 d . . . . .
H2 H 0.249962 0.335734 0.098643 0.021 Uiso 1 1 calc R U . . .
C3 C 0.15062(12) 0.47140(11) 0.01832(10) 0.0200(3) Uani 1 1 d . . . . .
H3 H 0.151132 0.434156 -0.027802 0.024 Uiso 1 1 calc R U . . .
C4 C 0.09017(12) 0.58455(11) 0.01200(10) 0.0205(3) Uani 1 1 d . . . . .
H4 H 0.048616 0.625949 -0.038739 0.025 Uiso 1 1 calc R U . . .
C5 C 0.09074(12) 0.63700(11) 0.08029(10) 0.0185(2) Uani 1 1 d . . . . .
H5 H 0.048183 0.714256 0.078747 0.022 Uiso 1 1 calc R U . . .
C6 C 0.15566(11) 0.57251(10) 0.15073(9) 0.0146(2) Uani 1 1 d . . . . .
N11 N 0.16333(10) 0.61824(8) 0.22289(8) 0.01468(19) Uani 1 1 d . . . . .
N12 N 0.19029(10) 0.55057(9) 0.30935(8) 0.0161(2) Uani 1 1 d . . . . .
N13 N 0.19678(10) 0.60528(9) 0.36501(8) 0.0190(2) Uani 1 1 d . . . . .
C14 C 0.17559(12) 0.71092(10) 0.31495(10) 0.0183(2) Uani 1 1 d . . . . .
C15 C 0.17759(14) 0.79972(12) 0.34204(11) 0.0248(3) Uani 1 1 d . . . . .
H15 H 0.188347 0.794931 0.405182 0.030 Uiso 1 1 calc R U . . .
C16 C 0.16319(14) 0.89402(12) 0.27262(12) 0.0284(3) Uani 1 1 d . . . . .
H16 H 0.164403 0.955625 0.288309 0.034 Uiso 1 1 calc R U . . .
C17 C 0.14666(14) 0.90187(11) 0.17880(12) 0.0263(3) Uani 1 1 d . . . . .
H17 H 0.139095 0.967960 0.132530 0.032 Uiso 1 1 calc R U . . .
C18 C 0.14119(13) 0.81619(11) 0.15237(10) 0.0216(3) Uani 1 1 d . . . . .
H18 H 0.128289 0.821988 0.089848 0.026 Uiso 1 1 calc R U . . .
C19 C 0.15570(11) 0.72052(10) 0.22285(9) 0.0162(2) Uani 1 1 d . . . . .
C21 C 0.51653(11) 0.32623(10) 0.37944(9) 0.0143(2) Uani 1 1 d . . . . .
C22 C 0.59292(12) 0.21968(10) 0.41219(9) 0.0168(2) Uani 1 1 d . . . . .
H22 H 0.633333 0.165458 0.369044 0.020 Uiso 1 1 calc R U . . .
C23 C 0.60996(13) 0.19280(11) 0.50784(10) 0.0206(3) Uani 1 1 d . . . . .
H23 H 0.662162 0.120324 0.529522 0.025 Uiso 1 1 calc R U . . .
C24 C 0.55118(13) 0.27120(12) 0.57166(10) 0.0210(3) Uani 1 1 d . . . . .
H24 H 0.564018 0.252977 0.636443 0.025 Uiso 1 1 calc R U . . .
C25 C 0.47341(12) 0.37654(11) 0.54007(10) 0.0198(2) Uani 1 1 d . . . . .
H25 H 0.432348 0.430202 0.583827 0.024 Uiso 1 1 calc R U . . .
C26 C 0.45509(12) 0.40419(11) 0.44481(10) 0.0174(2) Uani 1 1 d . . . . .
H26 H 0.400768 0.476132 0.424276 0.021 Uiso 1 1 calc R U . . .
C31 C 0.51143(11) 0.48935(10) 0.19922(9) 0.0151(2) Uani 1 1 d . . . . .
C32 C 0.45942(12) 0.55307(11) 0.11991(10) 0.0201(3) Uani 1 1 d . . . . .
H32 H 0.415725 0.528110 0.096921 0.024 Uiso 1 1 calc R U . . .
C33 C 0.47112(14) 0.65281(12) 0.07431(11) 0.0267(3) Uani 1 1 d . . . . .
H33 H 0.435094 0.695594 0.020668 0.032 Uiso 1 1 calc R U . . .
C34 C 0.53505(14) 0.68985(12) 0.10685(11) 0.0268(3) Uani 1 1 d . . . . .
H34 H 0.541378 0.758654 0.076607 0.032 Uiso 1 1 calc R U . . .
C35 C 0.58976(14) 0.62622(12) 0.18369(11) 0.0243(3) Uani 1 1 d . . . . .
H35 H 0.635273 0.650699 0.205085 0.029 Uiso 1 1 calc R U . . .
C36 C 0.57819(13) 0.52639(11) 0.22965(10) 0.0192(2) Uani 1 1 d . . . . .
H36 H 0.616088 0.483149 0.282188 0.023 Uiso 1 1 calc R U . . .
C41 C 0.61897(11) 0.25784(10) 0.18795(9) 0.0150(2) Uani 1 1 d . . . . .
C42 C 0.60249(12) 0.17839(10) 0.15992(9) 0.0167(2) Uani 1 1 d . . . . .
H42 H 0.520999 0.183190 0.170906 0.020 Uiso 1 1 calc R U . . .
C43 C 0.70538(13) 0.09170(11) 0.11570(10) 0.0205(3) Uani 1 1 d . . . . .
H43 H 0.693988 0.038237 0.095559 0.025 Uiso 1 1 calc R U . . .
C44 C 0.82405(13) 0.08385(11) 0.10129(10) 0.0215(3) Uani 1 1 d . . . . .
H44 H 0.893994 0.023658 0.072948 0.026 Uiso 1 1 calc R U . . .
C45 C 0.84185(12) 0.16356(11) 0.12803(10) 0.0212(3) Uani 1 1 d . . . . .
H45 H 0.923499 0.158142 0.117413 0.025 Uiso 1 1 calc R U . . .
C46 C 0.73936(12) 0.25089(11) 0.17027(10) 0.0190(2) Uani 1 1 d . . . . .
H46 H 0.750992 0.306206 0.187265 0.023 Uiso 1 1 calc R U . . .
C51 C 0.32808(11) 0.12556(10) 0.33084(9) 0.0154(2) Uani 1 1 d . . . . .
C52 C 0.42604(12) 0.05925(10) 0.37436(10) 0.0181(2) Uani 1 1 d . . . . .
H52 H 0.427548 0.076759 0.432634 0.022 Uiso 1 1 calc R U . . .
C53 C 0.52124(12) -0.03224(11) 0.33261(10) 0.0220(3) Uani 1 1 d . . . . .
H53 H 0.587168 -0.077276 0.362840 0.026 Uiso 1 1 calc R U . . .
C54 C 0.52046(13) -0.05809(11) 0.24711(11) 0.0237(3) Uani 1 1 d . . . . .
H54 H 0.585837 -0.120566 0.218814 0.028 Uiso 1 1 calc R U . . .
C55 C 0.42412(13) 0.00736(12) 0.20290(11) 0.0237(3) Uani 1 1 d . . . . .
H55 H 0.423734 -0.010420 0.144311 0.028 Uiso 1 1 calc R U . . .
C56 C 0.32783(12) 0.09920(11) 0.24419(10) 0.0194(2) Uani 1 1 d . . . . .
H56 H 0.262115 0.143872 0.213653 0.023 Uiso 1 1 calc R U . . .
C61 C 0.06773(11) 0.27537(10) 0.36696(9) 0.0159(2) Uani 1 1 d . . . . .
C62 C 0.03471(13) 0.18946(11) 0.37334(11) 0.0212(3) Uani 1 1 d . . . . .
H62 H 0.094155 0.115885 0.377481 0.025 Uiso 1 1 calc R U . . .
C63 C -0.08479(14) 0.21102(13) 0.37366(11) 0.0262(3) Uani 1 1 d . . . . .
H63 H -0.106348 0.152376 0.376566 0.031 Uiso 1 1 calc R U . . .
C64 C -0.17253(14) 0.31797(13) 0.36974(12) 0.0301(3) Uani 1 1 d . . . . .
H64 H -0.254708 0.332421 0.371485 0.036 Uiso 1 1 calc R U . . .
C65 C -0.14060(14) 0.40367(13) 0.36330(14) 0.0345(4) Uani 1 1 d . . . . .
H65 H -0.200902 0.476939 0.360609 0.041 Uiso 1 1 calc R U . . .
C66 C -0.02047(13) 0.38288(11) 0.36077(12) 0.0248(3) Uani 1 1 d . . . . .
H66 H 0.001599 0.442161 0.354789 0.030 Uiso 1 1 calc R U . . .
C71 C 0.19755(11) 0.22883(10) 0.50947(9) 0.0156(2) Uani 1 1 d . . . . .
C72 C 0.20231(13) 0.30185(11) 0.55564(10) 0.0215(3) Uani 1 1 d . . . . .
H72 H 0.218738 0.364389 0.516320 0.026 Uiso 1 1 calc R U . . .
C73 C 0.18290(14) 0.28310(12) 0.65988(11) 0.0256(3) Uani 1 1 d . . . . .
H73 H 0.185730 0.333251 0.691192 0.031 Uiso 1 1 calc R U . . .
C74 C 0.15963(13) 0.19191(13) 0.71755(10) 0.0245(3) Uani 1 1 d . . . . .
H74 H 0.147174 0.179224 0.788233 0.029 Uiso 1 1 calc R U . . .
C75 C 0.15445(13) 0.11877(12) 0.67208(10) 0.0231(3) Uani 1 1 d . . . . .
H75 H 0.138318 0.056191 0.711695 0.028 Uiso 1 1 calc R U . . .
C76 C 0.17287(12) 0.13724(11) 0.56878(10) 0.0195(2) Uani 1 1 d . . . . .
H76 H 0.168706 0.087374 0.538043 0.023 Uiso 1 1 calc R U . . .
B1 B 0.80109(14) -0.17474(12) 0.00636(12) 0.0206(3) Uani 1 1 d . . . . .
F1 F 0.87568(7) -0.13062(6) 0.01792(6) 0.02204(16) Uani 1 1 d . . . . .
F2 F 0.78762(9) -0.25588(8) 0.08875(7) 0.0323(2) Uani 1 1 d . . . . .
F3 F 0.86013(9) -0.22151(8) -0.08201(7) 0.0321(2) Uani 1 1 d . . . . .
F4 F 0.68601(9) -0.09253(8) 0.00203(8) 0.0378(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Cu N1 2.0670(10) . ?
Cu N12 2.1160(11) . ?
Cu P2 2.2279(3) . ?
Cu P1 2.2540(4) . ?
P1 C41 1.8228(12) . ?
P1 C31 1.8289(13) . ?
P1 C21 1.8289(12) . ?
P2 C51 1.8192(13) . ?
P2 C61 1.8246(13) . ?
P2 C71 1.8259(13) . ?
N1 C6 1.3430(16) . ?
N1 C2 1.3448(16) . ?
C2 C3 1.3875(18) . ?
C3 C4 1.3852(19) . ?
C4 C5 1.3875(18) . ?
C5 C6 1.3841(17) . ?
C6 N11 1.4171(15) . ?
N11 C19 1.3721(15) . ?
N11 N12 1.3759(14) . ?
N12 N13 1.2972(15) . ?
N13 C14 1.3778(17) . ?
C14 C19 1.4009(17) . ?
C14 C15 1.4049(18) . ?
C15 C16 1.377(2) . ?
C16 C17 1.412(2) . ?
C17 C18 1.3813(19) . ?
C18 C19 1.3971(18) . ?
C21 C26 1.3971(17) . ?
C21 C22 1.3986(17) . ?
C22 C23 1.3931(18) . ?
C23 C24 1.3877(19) . ?
C24 C25 1.3892(19) . ?
C25 C26 1.3930(18) . ?
C31 C36 1.3959(17) . ?
C31 C32 1.3981(17) . ?
C32 C33 1.3926(19) . ?
C33 C34 1.385(2) . ?
C34 C35 1.386(2) . ?
C35 C36 1.3940(18) . ?
C41 C42 1.3923(17) . ?
C41 C46 1.4000(18) . ?
C42 C43 1.3958(18) . ?
C43 C44 1.384(2) . ?
C44 C45 1.395(2) . ?
C45 C46 1.3887(18) . ?
C51 C52 1.3988(17) . ?
C51 C56 1.4037(18) . ?
C52 C53 1.3910(18) . ?
C53 C54 1.387(2) . ?
C54 C55 1.388(2) . ?
C55 C56 1.3956(19) . ?
C61 C66 1.3938(18) . ?
C61 C62 1.3945(18) . ?
C62 C63 1.3897(19) . ?
C63 C64 1.385(2) . ?
C64 C65 1.382(2) . ?
C65 C66 1.390(2) . ?
C71 C72 1.3937(18) . ?
C71 C76 1.4009(18) . ?
C72 C73 1.3992(19) . ?
C73 C74 1.383(2) . ?
C74 C75 1.391(2) . ?
C75 C76 1.3881(18) . ?
B1 F4 1.3847(17) . ?
B1 F3 1.3966(17) . ?
B1 F2 1.3970(18) . ?
B1 F1 1.4033(17) . ?

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 Cu N12 78.51(4) . . ?
N1 Cu P2 111.66(3) . . ?
N12 Cu P2 120.82(3) . . ?
N1 Cu P1 117.03(3) . . ?
N12 Cu P1 101.08(3) . . ?
P2 Cu P1 120.417(13) . . ?
C41 P1 C31 104.19(6) . . ?
C41 P1 C21 101.69(6) . . ?
C31 P1 C21 105.21(6) . . ?
C41 P1 Cu 122.72(4) . . ?
C31 P1 Cu 112.18(4) . . ?
C21 P1 Cu 109.18(4) . . ?
C51 P2 C61 106.13(6) . . ?
C51 P2 C71 104.52(6) . . ?
C61 P2 C71 102.02(6) . . ?
C51 P2 Cu 108.55(4) . . ?
C61 P2 Cu 115.19(4) . . ?
C71 P2 Cu 119.23(4) . . ?
C6 N1 C2 117.11(11) . . ?
C6 N1 Cu 115.77(8) . . ?
C2 N1 Cu 126.80(9) . . ?
N1 C2 C3 122.84(12) . . ?
C4 C3 C2 118.71(12) . . ?
C3 C4 C5 119.54(12) . . ?
C6 C5 C4 117.49(12) . . ?
N1 C6 C5 124.27(11) . . ?
N1 C6 N11 113.83(10) . . ?
C5 C6 N11 121.90(11) . . ?
C19 N11 N12 109.39(10) . . ?
C19 N11 C6 132.32(11) . . ?
N12 N11 C6 118.18(10) . . ?
N13 N12 N11 109.67(10) . . ?
N13 N12 Cu 133.48(8) . . ?
N11 N12 Cu 108.94(7) . . ?
N12 N13 C14 107.74(10) . . ?
N13 C14 C19 109.51(11) . . ?
N13 C14 C15 129.54(12) . . ?
C19 C14 C15 120.88(12) . . ?
C16 C15 C14 116.75(13) . . ?
C15 C16 C17 121.93(13) . . ?
C18 C17 C16 121.88(13) . . ?
C17 C18 C19 116.18(13) . . ?
N11 C19 C18 133.87(12) . . ?
N11 C19 C14 103.66(11) . . ?
C18 C19 C14 122.34(12) . . ?
C26 C21 C22 119.16(11) . . ?
C26 C21 P1 119.18(9) . . ?
C22 C21 P1 121.47(9) . . ?
C23 C22 C21 120.23(12) . . ?
C24 C23 C22 120.43(12) . . ?
C23 C24 C25 119.47(12) . . ?
C24 C25 C26 120.60(12) . . ?
C25 C26 C21 120.07(12) . . ?
C36 C31 C32 118.56(12) . . ?
C36 C31 P1 124.41(10) . . ?
C32 C31 P1 117.03(10) . . ?
C33 C32 C31 120.58(13) . . ?
C34 C33 C32 120.25(13) . . ?
C33 C34 C35 119.78(13) . . ?
C34 C35 C36 120.17(13) . . ?
C35 C36 C31 120.62(13) . . ?
C42 C41 C46 119.52(11) . . ?
C42 C41 P1 119.81(9) . . ?
C46 C41 P1 120.45(9) . . ?
C41 C42 C43 120.17(12) . . ?
C44 C43 C42 119.83(12) . . ?
C43 C44 C45 120.57(12) . . ?
C46 C45 C44 119.53(12) . . ?
C45 C46 C41 120.35(12) . . ?
C52 C51 C56 119.20(12) . . ?
C52 C51 P2 119.37(9) . . ?
C56 C51 P2 120.59(10) . . ?
C53 C52 C51 120.22(12) . . ?
C54 C53 C52 120.37(13) . . ?
C53 C54 C55 119.97(12) . . ?
C54 C55 C56 120.25(13) . . ?
C55 C56 C51 119.99(12) . . ?
C66 C61 C62 119.19(12) . . ?
C66 C61 P2 116.69(10) . . ?
C62 C61 P2 124.01(10) . . ?
C63 C62 C61 120.27(13) . . ?
C64 C63 C62 120.06(13) . . ?
C65 C64 C63 120.06(13) . . ?
C64 C65 C66 120.16(14) . . ?
C65 C66 C61 120.24(13) . . ?
C72 C71 C76 119.13(12) . . ?
C72 C71 P2 119.71(10) . . ?
C76 C71 P2 121.13(10) . . ?
C71 C72 C73 120.03(13) . . ?
C74 C73 C72 120.31(13) . . ?
C73 C74 C75 120.01(13) . . ?
C76 C75 C74 119.97(13) . . ?
C75 C76 C71 120.54(12) . . ?
F4 B1 F3 110.30(12) . . ?
F4 B1 F2 110.18(12) . . ?
F3 B1 F2 109.61(12) . . ?
F4 B1 F1 109.69(11) . . ?
F3 B1 F1 108.83(12) . . ?
F2 B1 F1 108.18(11) . . ?

_refine_diff_density_max         0.395
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.050

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Cupymbtz_PPh3_sq
_database_code_depnum_ccdc_archive 'CCDC 2100421'
loop_
_audit_author_name
_audit_author_address
'Jesus Castro'
;Univ of Vigo
Spain
;
_audit_update_record             
;
2021-07-30 deposited with the CCDC.	2022-09-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H37 Cu N5 P2, B F4'
_chemical_formula_sum            'C46 H37 B Cu F4 N5 P2'
_chemical_formula_weight         872.09

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'
P P 0.1023 0.0942 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 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'

_cell_length_a                   11.5371(7)
_cell_length_b                   13.8789(7)
_cell_length_c                   14.6175(8)
_cell_angle_alpha                76.379(2)
_cell_angle_beta                 75.218(2)
_cell_angle_gamma                80.553(2)
_cell_volume                     2185.9(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9674
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      28.26

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_F_000             896
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.214
_exptl_crystal_size_mid          0.076
_exptl_crystal_size_min          0.034
_exptl_absorpt_coefficient_mu    0.628
_shelx_estimated_absorpt_T_min   0.877
_shelx_estimated_absorpt_T_max   0.979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6985
_exptl_absorpt_correction_T_max  0.7388
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Incoatec high brillance I\muS microsource'
_diffrn_radiation_monochromator  'Incoatec HeliosTM multilayer optics'
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            134529
_diffrn_reflns_av_unetI/netI     0.0186
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.510
_diffrn_reflns_theta_max         28.311
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10868
_reflns_number_gt                9733
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0569P)²+2.2020P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10868
_refine_ls_number_parameters     532
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0443
_refine_ls_wR_factor_ref         0.1199
_refine_ls_wR_factor_gt          0.1164
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Cu Cu 0.71874(2) 0.65576(2) 0.72453(2) 0.02129(7) Uani 1 1 d . . . . .
N1 N 0.60231(16) 0.72608(14) 0.83434(12) 0.0285(4) Uani 1 1 d . . . . .
C2 C 0.6002(3) 0.81656(18) 0.85319(17) 0.0403(6) Uani 1 1 d . . . . .
H2 H 0.662759 0.856677 0.818086 0.048 Uiso 1 1 calc R U . . .
C3 C 0.5085(3) 0.8526(2) 0.9229(2) 0.0558(8) Uani 1 1 d . . . . .
H3 H 0.507024 0.916713 0.936122 0.067 Uiso 1 1 calc R U . . .
C4 C 0.4200(3) 0.7925(2) 0.9721(2) 0.0567(8) Uani 1 1 d . . . . .
H4 H 0.357289 0.815582 1.020836 0.068 Uiso 1 1 calc R U . . .
N5 N 0.4183(2) 0.70280(18) 0.95433(14) 0.0435(5) Uani 1 1 d . . . . .
C6 C 0.50979(19) 0.67636(17) 0.88614(15) 0.0307(4) Uani 1 1 d . . . . .
N11 N 0.50926(15) 0.58286(14) 0.86460(12) 0.0278(4) Uani 1 1 d . . . . .
N12 N 0.60084(15) 0.55000(13) 0.79454(13) 0.0266(3) Uani 1 1 d . . . . .
N13 N 0.58345(17) 0.46323(14) 0.78493(14) 0.0321(4) Uani 1 1 d . . . . .
C14 C 0.4773(2) 0.4376(2) 0.85025(17) 0.0373(5) Uani 1 1 d . . . . .
C15 C 0.4205(3) 0.3503(2) 0.8683(2) 0.0544(8) Uani 1 1 d . . . . .
H15 H 0.453603 0.297379 0.834977 0.065 Uiso 1 1 calc R U . . .
C16 C 0.3137(3) 0.3468(3) 0.9375(2) 0.0699(12) Uani 1 1 d . . . . .
H16 H 0.271146 0.290100 0.951426 0.084 Uiso 1 1 calc R U . . .
C17 C 0.2663(3) 0.4231(3) 0.9873(2) 0.0680(11) Uani 1 1 d . . . . .
H17 H 0.192731 0.416090 1.034527 0.082 Uiso 1 1 calc R U . . .
C18 C 0.3204(2) 0.5083(3) 0.97193(17) 0.0504(8) Uani 1 1 d . . . . .
H18 H 0.287021 0.560149 1.006529 0.060 Uiso 1 1 calc R U . . .
C19 C 0.42883(19) 0.5131(2) 0.90105(15) 0.0351(5) Uani 1 1 d . . . . .
P1 P 0.65447(4) 0.73984(4) 0.59057(4) 0.02405(11) Uani 1 1 d . . . . .
C21 C 0.50597(19) 0.80588(18) 0.62934(15) 0.0310(4) Uani 1 1 d . . . . .
C22 C 0.4814(3) 0.9083(2) 0.6188(2) 0.0529(8) Uani 1 1 d . . . . .
H22 H 0.541305 0.950042 0.581298 0.063 Uiso 1 1 calc R U . . .
C23 C 0.3694(3) 0.9505(3) 0.6629(3) 0.0792(13) Uani 1 1 d . . . . .
H23 H 0.353062 1.020898 0.655273 0.095 Uiso 1 1 calc R U . . .
C24 C 0.2817(3) 0.8904(3) 0.7179(2) 0.0683(11) Uani 1 1 d . . . . .
H24 H 0.206261 0.919542 0.749533 0.082 Uiso 1 1 calc R U . . .
C25 C 0.3036(2) 0.7884(2) 0.72674(18) 0.0443(6) Uani 1 1 d . . . . .
H25 H 0.242634 0.747143 0.762990 0.053 Uiso 1 1 calc R U . . .
C26 C 0.4153(2) 0.7462(2) 0.68240(17) 0.0350(5) Uani 1 1 d . . . . .
H26 H 0.430189 0.675899 0.688239 0.042 Uiso 1 1 calc R U . . .
C31 C 0.75223(18) 0.83138(15) 0.51371(15) 0.0263(4) Uani 1 1 d . . . . .
C32 C 0.8158(2) 0.82141(17) 0.42063(16) 0.0320(4) Uani 1 1 d . . . . .
H32 H 0.800992 0.770159 0.393318 0.038 Uiso 1 1 calc R U . . .
C33 C 0.9005(2) 0.88613(19) 0.36778(19) 0.0405(5) Uani 1 1 d . . . . .
H33 H 0.945087 0.877713 0.305341 0.049 Uiso 1 1 calc R U . . .
C34 C 0.9198(3) 0.9625(2) 0.4059(2) 0.0456(6) Uani 1 1 d . . . . .
H34 H 0.976333 1.007573 0.368983 0.055 Uiso 1 1 calc R U . . .
C35 C 0.8571(3) 0.97380(19) 0.4978(2) 0.0435(6) Uani 1 1 d . . . . .
H35 H 0.869840 1.027067 0.523394 0.052 Uiso 1 1 calc R U . . .
C36 C 0.7755(2) 0.90730(17) 0.55262(17) 0.0335(5) Uani 1 1 d . . . . .
H36 H 0.735423 0.913394 0.616727 0.040 Uiso 1 1 calc R U . . .
C41 C 0.62743(17) 0.66786(16) 0.51047(14) 0.0263(4) Uani 1 1 d . . . . .
C42 C 0.67929(18) 0.56953(16) 0.51508(15) 0.0281(4) Uani 1 1 d . . . . .
H42 H 0.727872 0.540400 0.560259 0.034 Uiso 1 1 calc R U . . .
C43 C 0.6603(2) 0.51364(18) 0.45372(17) 0.0336(5) Uani 1 1 d . . . . .
H43 H 0.696892 0.446839 0.456406 0.040 Uiso 1 1 calc R U . . .
C44 C 0.5883(2) 0.5551(2) 0.38907(17) 0.0378(5) Uani 1 1 d . . . . .
H44 H 0.575594 0.516810 0.347230 0.045 Uiso 1 1 calc R U . . .
C45 C 0.5344(2) 0.6525(2) 0.38489(17) 0.0390(5) Uani 1 1 d . . . . .
H45 H 0.483936 0.680343 0.340885 0.047 Uiso 1 1 calc R U . . .
C46 C 0.5539(2) 0.70945(19) 0.44474(16) 0.0326(5) Uani 1 1 d . . . . .
H46 H 0.517648 0.776418 0.441214 0.039 Uiso 1 1 calc R U . . .
P2 P 0.91534(4) 0.62186(4) 0.72179(3) 0.01976(10) Uani 1 1 d . . . . .
C51 C 0.96895(17) 0.49065(15) 0.75709(13) 0.0218(4) Uani 1 1 d . . . . .
C52 C 0.88546(18) 0.42194(16) 0.80033(13) 0.0247(4) Uani 1 1 d . . . . .
H52 H 0.801668 0.444312 0.812850 0.030 Uiso 1 1 calc R U . . .
C53 C 0.9240(2) 0.32076(16) 0.82531(15) 0.0299(4) Uani 1 1 d . . . . .
H53 H 0.866436 0.274393 0.854235 0.036 Uiso 1 1 calc R U . . .
C54 C 1.0462(2) 0.28753(17) 0.80806(15) 0.0324(5) Uani 1 1 d . . . . .
H54 H 1.072407 0.218589 0.825813 0.039 Uiso 1 1 calc R U . . .
C55 C 1.1298(2) 0.35514(17) 0.76489(16) 0.0326(5) Uani 1 1 d . . . . .
H55 H 1.213534 0.332358 0.752778 0.039 Uiso 1 1 calc R U . . .
C56 C 1.09208(19) 0.45595(16) 0.73923(15) 0.0278(4) Uani 1 1 d . . . . .
H56 H 1.150071 0.501772 0.709359 0.033 Uiso 1 1 calc R U . . .
C61 C 0.96213(18) 0.68508(15) 0.80037(14) 0.0237(4) Uani 1 1 d . . . . .
C62 C 1.02290(19) 0.63597(17) 0.87201(14) 0.0273(4) Uani 1 1 d . . . . .
H62 H 1.048011 0.566469 0.878609 0.033 Uiso 1 1 calc R U . . .
C63 C 1.0470(2) 0.6885(2) 0.93409(17) 0.0369(5) Uani 1 1 d . . . . .
H63 H 1.086660 0.654294 0.983973 0.044 Uiso 1 1 calc R U . . .
C64 C 1.0136(2) 0.7901(2) 0.92361(18) 0.0397(5) Uani 1 1 d . . . . .
H64 H 1.030960 0.825516 0.965876 0.048 Uiso 1 1 calc R U . . .
C65 C 0.9548(2) 0.84025(19) 0.85147(18) 0.0382(5) Uani 1 1 d . . . . .
H65 H 0.932710 0.910225 0.843704 0.046 Uiso 1 1 calc R U . . .
C66 C 0.9282(2) 0.78782(17) 0.79040(15) 0.0303(4) Uani 1 1 d . . . . .
H66 H 0.886714 0.822068 0.741656 0.036 Uiso 1 1 calc R U . . .
C71 C 1.01508(17) 0.65934(15) 0.60353(13) 0.0224(4) Uani 1 1 d . . . . .
C72 C 0.99898(19) 0.62175(18) 0.52767(15) 0.0290(4) Uani 1 1 d . . . . .
H72 H 0.937133 0.580013 0.538972 0.035 Uiso 1 1 calc R U . . .
C73 C 1.0722(2) 0.6446(2) 0.43600(15) 0.0355(5) Uani 1 1 d . . . . .
H73 H 1.061611 0.617300 0.385285 0.043 Uiso 1 1 calc R U . . .
C74 C 1.1607(2) 0.70722(19) 0.41818(16) 0.0372(5) Uani 1 1 d . . . . .
H74 H 1.210231 0.723733 0.355148 0.045 Uiso 1 1 calc R U . . .
C75 C 1.1768(2) 0.74563(18) 0.49280(18) 0.0381(5) Uani 1 1 d . . . . .
H75 H 1.237584 0.788542 0.480718 0.046 Uiso 1 1 calc R U . . .
C76 C 1.1044(2) 0.72189(16) 0.58559(16) 0.0299(4) Uani 1 1 d . . . . .
H76 H 1.116163 0.748415 0.636413 0.036 Uiso 1 1 calc R U . . .
B1 B 0.6872(6) 1.0851(3) 0.7937(4) 0.0919(19) Uani 1 1 d . . . . .
F1 F 0.7430(2) 1.01400(16) 0.74743(17) 0.0813(7) Uani 1 1 d . . . . .
F2 F 0.6340(5) 1.0409(3) 0.8859(3) 0.201(3) Uani 1 1 d . . . . .
F3 F 0.7642(6) 1.1390(4) 0.8077(2) 0.241(4) Uani 1 1 d . . . . .
F4 F 0.6261(4) 1.1541(4) 0.7413(6) 0.264(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Cu N12 2.0710(17) . ?
Cu N1 2.1309(17) . ?
Cu P2 2.2316(5) . ?
Cu P1 2.2642(6) . ?
N1 C6 1.331(3) . ?
N1 C2 1.343(3) . ?
C2 C3 1.388(3) . ?
C3 C4 1.370(5) . ?
C4 N5 1.334(4) . ?
N5 C6 1.323(3) . ?
C6 N11 1.407(3) . ?
N11 C19 1.372(3) . ?
N11 N12 1.372(2) . ?
N12 N13 1.298(3) . ?
N13 C14 1.387(3) . ?
C14 C19 1.387(4) . ?
C14 C15 1.410(3) . ?
C15 C16 1.380(5) . ?
C16 C17 1.387(6) . ?
C17 C18 1.372(5) . ?
C18 C19 1.406(3) . ?
P1 C31 1.817(2) . ?
P1 C41 1.818(2) . ?
P1 C21 1.825(2) . ?
C21 C22 1.383(4) . ?
C21 C26 1.396(3) . ?
C22 C23 1.390(4) . ?
C23 C24 1.382(5) . ?
C24 C25 1.378(5) . ?
C25 C26 1.388(3) . ?
C31 C32 1.398(3) . ?
C31 C36 1.400(3) . ?
C32 C33 1.391(3) . ?
C33 C34 1.380(4) . ?
C34 C35 1.385(4) . ?
C35 C36 1.390(3) . ?
C41 C42 1.391(3) . ?
C41 C46 1.403(3) . ?
C42 C43 1.392(3) . ?
C43 C44 1.379(4) . ?
C44 C45 1.386(4) . ?
C45 C46 1.388(3) . ?
P2 C51 1.821(2) . ?
P2 C61 1.824(2) . ?
P2 C71 1.8277(19) . ?
C51 C52 1.394(3) . ?
C51 C56 1.401(3) . ?
C52 C53 1.393(3) . ?
C53 C54 1.387(3) . ?
C54 C55 1.385(3) . ?
C55 C56 1.387(3) . ?
C61 C62 1.391(3) . ?
C61 C66 1.398(3) . ?
C62 C63 1.393(3) . ?
C63 C64 1.381(4) . ?
C64 C65 1.386(4) . ?
C65 C66 1.393(3) . ?
C71 C76 1.390(3) . ?
C71 C72 1.395(3) . ?
C72 C73 1.386(3) . ?
C73 C74 1.384(4) . ?
C74 C75 1.385(4) . ?
C75 C76 1.395(3) . ?
B1 F4 1.307(8) . ?
B1 F1 1.315(5) . ?
B1 F3 1.331(7) . ?
B1 F2 1.372(5) . ?

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
N12 Cu N1 78.03(7) . . ?
N12 Cu P2 120.86(5) . . ?
N1 Cu P2 119.58(5) . . ?
N12 Cu P1 106.68(5) . . ?
N1 Cu P1 102.27(5) . . ?
P2 Cu P1 120.71(2) . . ?
C6 N1 C2 114.8(2) . . ?
C6 N1 Cu 114.43(15) . . ?
C2 N1 Cu 130.37(16) . . ?
N1 C2 C3 121.3(3) . . ?
C4 C3 C2 117.6(3) . . ?
N5 C4 C3 122.7(2) . . ?
C6 N5 C4 114.5(2) . . ?
N5 C6 N1 129.1(2) . . ?
N5 C6 N11 115.7(2) . . ?
N1 C6 N11 115.15(18) . . ?
C19 N11 N12 109.25(19) . . ?
C19 N11 C6 131.38(19) . . ?
N12 N11 C6 119.37(17) . . ?
N13 N12 N11 109.94(17) . . ?
N13 N12 Cu 137.10(15) . . ?
N11 N12 Cu 112.62(13) . . ?
N12 N13 C14 107.1(2) . . ?
C19 C14 N13 109.7(2) . . ?
C19 C14 C15 121.4(3) . . ?
N13 C14 C15 129.0(3) . . ?
C16 C15 C14 115.5(3) . . ?
C15 C16 C17 122.4(3) . . ?
C18 C17 C16 123.3(3) . . ?
C17 C18 C19 114.9(3) . . ?
N11 C19 C14 104.00(19) . . ?
N11 C19 C18 133.4(3) . . ?
C14 C19 C18 122.6(2) . . ?
C31 P1 C41 105.61(9) . . ?
C31 P1 C21 107.76(10) . . ?
C41 P1 C21 102.71(10) . . ?
C31 P1 Cu 113.84(7) . . ?
C41 P1 Cu 118.06(7) . . ?
C21 P1 Cu 107.93(7) . . ?
C22 C21 C26 118.8(2) . . ?
C22 C21 P1 124.85(19) . . ?
C26 C21 P1 115.95(18) . . ?
C21 C22 C23 120.3(3) . . ?
C24 C23 C22 120.3(3) . . ?
C25 C24 C23 120.1(3) . . ?
C24 C25 C26 119.6(3) . . ?
C25 C26 C21 120.8(3) . . ?
C32 C31 C36 118.9(2) . . ?
C32 C31 P1 121.71(16) . . ?
C36 C31 P1 118.97(17) . . ?
C33 C32 C31 120.4(2) . . ?
C34 C33 C32 120.1(2) . . ?
C33 C34 C35 120.2(2) . . ?
C34 C35 C36 120.1(2) . . ?
C35 C36 C31 120.2(2) . . ?
C42 C41 C46 119.3(2) . . ?
C42 C41 P1 119.52(16) . . ?
C46 C41 P1 121.13(17) . . ?
C41 C42 C43 120.2(2) . . ?
C44 C43 C42 120.1(2) . . ?
C43 C44 C45 120.2(2) . . ?
C44 C45 C46 120.3(2) . . ?
C45 C46 C41 119.8(2) . . ?
C51 P2 C61 105.32(9) . . ?
C51 P2 C71 102.77(9) . . ?
C61 P2 C71 104.13(9) . . ?
C51 P2 Cu 115.75(6) . . ?
C61 P2 Cu 112.75(7) . . ?
C71 P2 Cu 114.84(6) . . ?
C52 C51 C56 118.77(19) . . ?
C52 C51 P2 119.35(15) . . ?
C56 C51 P2 121.85(15) . . ?
C53 C52 C51 120.50(19) . . ?
C54 C53 C52 120.1(2) . . ?
C55 C54 C53 119.8(2) . . ?
C54 C55 C56 120.3(2) . . ?
C55 C56 C51 120.4(2) . . ?
C62 C61 C66 119.13(18) . . ?
C62 C61 P2 123.65(16) . . ?
C66 C61 P2 117.12(15) . . ?
C61 C62 C63 120.1(2) . . ?
C64 C63 C62 120.4(2) . . ?
C63 C64 C65 120.0(2) . . ?
C64 C65 C66 119.8(2) . . ?
C65 C66 C61 120.4(2) . . ?
C76 C71 C72 119.05(18) . . ?
C76 C71 P2 124.13(15) . . ?
C72 C71 P2 116.82(15) . . ?
C73 C72 C71 120.7(2) . . ?
C74 C73 C72 120.1(2) . . ?
C73 C74 C75 119.6(2) . . ?
C74 C75 C76 120.6(2) . . ?
C71 C76 C75 119.9(2) . . ?
F4 B1 F1 111.9(6) . . ?
F4 B1 F3 100.4(5) . . ?
F1 B1 F3 112.0(6) . . ?
F4 B1 F2 120.9(6) . . ?
F1 B1 F2 107.9(4) . . ?
F3 B1 F2 103.1(5) . . ?

_refine_diff_density_max         1.397
_refine_diff_density_min         -0.864
_refine_diff_density_rms         0.066


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CuEtO-trz-btzDEPphos
_database_code_depnum_ccdc_archive 'CCDC 2111463'
loop_
_audit_author_name
_audit_author_address
'Jesus Castro'
;Univ of Vigo
Spain
;
_audit_update_record             
;
2021-09-23 deposited with the CCDC.	2022-09-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C49 H42 Cu N6 O3 P2, B F4'

_chemical_formula_sum            'C49 H42 B Cu F4 N6 O3 P2'
_chemical_formula_weight         975.17

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'
O O 0.0106 0.0060 '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'
P P 0.1023 0.0942 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.7130(12)
_cell_length_b                   23.4115(16)
_cell_length_c                   14.0533(12)
_cell_angle_alpha                90
_cell_angle_beta                 106.376(3)
_cell_angle_gamma                90
_cell_volume                     4644.3(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9958
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      28.28

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_F_000             2008
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.273
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.087
_exptl_absorpt_coefficient_mu    0.604
_shelx_estimated_absorpt_T_min   0.852
_shelx_estimated_absorpt_T_max   0.949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6835
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Incoatec high brillance I\muS microsource'
_diffrn_radiation_monochromator  'Incoatec HeliosTM multilayer optics'
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            139660
_diffrn_reflns_av_unetI/netI     0.0170
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.972
_diffrn_reflns_theta_max         28.304
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11546
_reflns_number_gt                10628
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Disorder was found in the BF₄⁻ anion and also in one 
 of the ethyl moieties. AEDP was used, but some
 high electronic density in found in these areas
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1855P)²+29.9738P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11546
_refine_ls_number_parameters     567
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1132
_refine_ls_R_factor_gt           0.1067
_refine_ls_wR_factor_ref         0.3056
_refine_ls_wR_factor_gt          0.2984
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Cu Cu 0.22941(4) 0.64194(2) 0.28904(4) 0.01684(18) Uani 1 1 d . . . . .
N1 N 0.1938(3) 0.77461(17) 0.2753(3) 0.0203(7) Uani 1 1 d . . . . .
N2 N 0.2468(3) 0.73028(16) 0.2846(3) 0.0179(7) Uani 1 1 d . . . . .
N3 N 0.3402(3) 0.74591(16) 0.3243(3) 0.0171(7) Uani 1 1 d . . . . .
C4 C 0.3460(3) 0.80397(19) 0.3419(3) 0.0187(8) Uani 1 1 d . . . . .
C5 C 0.4199(4) 0.8413(2) 0.3836(4) 0.0243(9) Uani 1 1 d . . . . .
H5 H 0.484118 0.829103 0.403391 0.029 Uiso 1 1 calc R U . . .
C6 C 0.3943(4) 0.8971(2) 0.3945(4) 0.0290(10) Uani 1 1 d . . . . .
H6 H 0.442164 0.924123 0.423782 0.035 Uiso 1 1 calc R U . . .
C7 C 0.2985(4) 0.9153(2) 0.3631(4) 0.0277(10) Uani 1 1 d . . . . .
H7 H 0.284066 0.954195 0.371764 0.033 Uiso 1 1 calc R U . . .
C8 C 0.2262(4) 0.8783(2) 0.3207(4) 0.0248(9) Uani 1 1 d . . . . .
H8 H 0.162123 0.890733 0.299571 0.030 Uiso 1 1 calc R U . . .
C9 C 0.2510(3) 0.8214(2) 0.3100(3) 0.0202(8) Uani 1 1 d . . . . .
N11 N 0.3761(3) 0.65024(16) 0.3345(3) 0.0176(7) Uani 1 1 d . . . . .
C13 C 0.4093(3) 0.70311(19) 0.3501(3) 0.0186(8) Uani 1 1 d . . . . .
N13 N 0.4982(3) 0.71951(18) 0.3874(3) 0.0259(8) Uani 1 1 d . . . . .
C14 C 0.5567(3) 0.6756(2) 0.4176(4) 0.0308(11) Uani 1 1 d . . . . .
N15 N 0.5345(3) 0.62018(19) 0.4095(3) 0.0257(8) Uani 1 1 d . . . . .
C16 C 0.4438(3) 0.6099(2) 0.3652(3) 0.0210(8) Uani 1 1 d . . . . .
O21 O 0.6471(3) 0.6856(2) 0.4631(5) 0.0616(17) Uani 1 1 d . . . . .
C17 C 0.6788(4) 0.7446(3) 0.4842(6) 0.0495(12) Uani 1 1 d D . . . .
H17A H 0.625055 0.768548 0.489919 0.059 Uiso 1 1 calc R U . . .
H17B H 0.701170 0.759732 0.428996 0.059 Uiso 1 1 calc R U . . .
C18 C 0.7569(6) 0.7476(4) 0.5784(6) 0.0583(14) Uani 1 1 d D . . . .
H18A H 0.733908 0.733841 0.633299 0.087 Uiso 1 1 calc R U . . .
H18B H 0.778436 0.787168 0.590988 0.087 Uiso 1 1 calc R U . . .
H18C H 0.809736 0.723568 0.572777 0.087 Uiso 1 1 calc R U . . .
O22 O 0.4111(2) 0.55758(14) 0.3516(3) 0.0234(7) Uani 1 1 d . . . . .
C19 C 0.4802(5) 0.5114(3) 0.3574(6) 0.0495(12) Uani 1 1 d . . . . .
H19A H 0.528198 0.511670 0.422964 0.059 Uiso 1 1 calc R U . . .
H19B H 0.512982 0.516252 0.305340 0.059 Uiso 1 1 calc R U . . .
C110 C 0.4255(6) 0.4564(4) 0.3425(7) 0.0583(14) Uani 1 1 d . . . . .
H11A H 0.400293 0.449710 0.399097 0.087 Uiso 1 1 calc R U . . .
H11B H 0.467517 0.424771 0.337196 0.087 Uiso 1 1 calc R U . . .
H11C H 0.373034 0.458670 0.281528 0.087 Uiso 1 1 calc R U . . .
P1 P 0.15324(7) 0.58545(5) 0.16714(8) 0.0162(2) Uani 1 1 d . . . . .
P2 P 0.20098(8) 0.63188(5) 0.43962(8) 0.0171(2) Uani 1 1 d . . . . .
C21 C 0.2219(3) 0.53074(19) 0.1264(3) 0.0193(8) Uani 1 1 d . . . . .
C22 C 0.1863(4) 0.4757(2) 0.1011(4) 0.0273(10) Uani 1 1 d . . . . .
H22 H 0.125242 0.465888 0.106348 0.033 Uiso 1 1 calc R U . . .
C23 C 0.2397(4) 0.4352(2) 0.0684(4) 0.0356(12) Uani 1 1 d . . . . .
H23 H 0.215534 0.397747 0.052135 0.043 Uiso 1 1 calc R U . . .
C24 C 0.3292(4) 0.4497(3) 0.0594(4) 0.0370(13) Uani 1 1 d . . . . .
H24 H 0.364980 0.422491 0.035030 0.044 Uiso 1 1 calc R U . . .
C25 C 0.3655(4) 0.5039(3) 0.0861(4) 0.0329(12) Uani 1 1 d . . . . .
H25 H 0.426909 0.513493 0.081756 0.039 Uiso 1 1 calc R U . . .
C26 C 0.3117(3) 0.5446(2) 0.1195(4) 0.0244(9) Uani 1 1 d . . . . .
H26 H 0.336685 0.581743 0.137504 0.029 Uiso 1 1 calc R U . . .
C31 C 0.0833(3) 0.61847(19) 0.0528(3) 0.0195(8) Uani 1 1 d . . . . .
C32 C 0.0601(3) 0.5907(2) -0.0387(3) 0.0229(9) Uani 1 1 d . . . . .
H32 H 0.083029 0.553155 -0.043342 0.028 Uiso 1 1 calc R U . . .
C33 C 0.0034(4) 0.6176(2) -0.1236(4) 0.0286(10) Uani 1 1 d . . . . .
H33 H -0.012217 0.598345 -0.185613 0.034 Uiso 1 1 calc R U . . .
C34 C -0.0298(4) 0.6723(2) -0.1170(4) 0.0331(11) Uani 1 1 d . . . . .
H34 H -0.068427 0.690597 -0.174636 0.040 Uiso 1 1 calc R U . . .
C35 C -0.0069(4) 0.7004(2) -0.0272(5) 0.0374(13) Uani 1 1 d . . . . .
H35 H -0.030407 0.737863 -0.023116 0.045 Uiso 1 1 calc R U . . .
C36 C 0.0502(4) 0.6744(2) 0.0576(4) 0.0301(10) Uani 1 1 d . . . . .
H36 H 0.066887 0.694394 0.118834 0.036 Uiso 1 1 calc R U . . .
C41 C 0.0631(3) 0.54700(18) 0.2091(3) 0.0191(8) Uani 1 1 d . . . . .
C42 C -0.0342(3) 0.5513(2) 0.1636(4) 0.0227(9) Uani 1 1 d . . . . .
H42 H -0.055856 0.569687 0.100964 0.027 Uiso 1 1 calc R U . . .
C43 C -0.0996(3) 0.5294(2) 0.2079(4) 0.0271(10) Uani 1 1 d . . . . .
H43 H -0.165555 0.532925 0.176311 0.032 Uiso 1 1 calc R U . . .
C44 C -0.0676(4) 0.5020(2) 0.2994(4) 0.0272(10) Uani 1 1 d . . . . .
H44 H -0.112271 0.486887 0.330004 0.033 Uiso 1 1 calc R U . . .
C45 C 0.0288(3) 0.4966(2) 0.3465(4) 0.0236(9) Uani 1 1 d . . . . .
H45 H 0.050224 0.477869 0.408743 0.028 Uiso 1 1 calc R U . . .
C46 C 0.0929(3) 0.51916(18) 0.3008(3) 0.0187(8) Uani 1 1 d . . . . .
O1 O 0.1900(2) 0.51581(14) 0.3415(2) 0.0190(6) Uani 1 1 d . . . . .
C51 C 0.2341(3) 0.56338(19) 0.5013(3) 0.0191(8) Uani 1 1 d . . . . .
C52 C 0.2699(3) 0.5581(2) 0.6048(3) 0.0229(9) Uani 1 1 d . . . . .
H52 H 0.278775 0.591453 0.645041 0.028 Uiso 1 1 calc R U . . .
C53 C 0.2924(3) 0.5048(2) 0.6494(4) 0.0253(9) Uani 1 1 d . . . . .
H53 H 0.315568 0.502050 0.719551 0.030 Uiso 1 1 calc R U . . .
C54 C 0.2810(3) 0.4557(2) 0.5916(4) 0.0248(9) Uani 1 1 d . . . . .
H54 H 0.296790 0.419428 0.622194 0.030 Uiso 1 1 calc R U . . .
C55 C 0.2465(3) 0.4598(2) 0.4889(4) 0.0233(9) Uani 1 1 d . . . . .
H55 H 0.239053 0.426366 0.449013 0.028 Uiso 1 1 calc R U . . .
C56 C 0.2231(3) 0.51293(19) 0.4452(3) 0.0197(8) Uani 1 1 d . . . . .
C61 C 0.2766(3) 0.6838(2) 0.5213(3) 0.0238(9) Uani 1 1 d . . . . .
C62 C 0.3724(4) 0.6730(3) 0.5634(4) 0.0330(12) Uani 1 1 d . . . . .
H62 H 0.396781 0.635587 0.561424 0.040 Uiso 1 1 calc R U . . .
C63 C 0.4330(4) 0.7176(4) 0.6091(4) 0.0457(17) Uani 1 1 d . . . . .
H63 H 0.498228 0.710062 0.639452 0.055 Uiso 1 1 calc R U . . .
C64 C 0.3987(5) 0.7721(3) 0.6101(4) 0.0493(19) Uani 1 1 d . . . . .
H64 H 0.440475 0.802314 0.639200 0.059 Uiso 1 1 calc R U . . .
C65 C 0.3053(5) 0.7828(3) 0.5697(4) 0.0423(15) Uani 1 1 d . . . . .
H65 H 0.282278 0.820543 0.572005 0.051 Uiso 1 1 calc R U . . .
C66 C 0.2415(4) 0.7395(2) 0.5242(4) 0.0294(10) Uani 1 1 d . . . . .
H66 H 0.176160 0.747635 0.496177 0.035 Uiso 1 1 calc R U . . .
C71 C 0.0827(3) 0.64382(18) 0.4541(4) 0.0245(10) Uani 1 1 d . . . . .
C72 C 0.0663(5) 0.6455(3) 0.5470(5) 0.0431(16) Uani 1 1 d . . . . .
H72 H 0.117906 0.643548 0.605502 0.052 Uiso 1 1 calc R U . . .
C73 C -0.0261(6) 0.6502(3) 0.5539(8) 0.062(3) Uani 1 1 d . . . . .
H73 H -0.037387 0.651498 0.617220 0.074 Uiso 1 1 calc R U . . .
C74 C -0.1016(5) 0.6530(2) 0.4688(9) 0.066(3) Uani 1 1 d . . . . .
H74 H -0.164506 0.655228 0.474015 0.079 Uiso 1 1 calc R U . . .
C75 C -0.0861(4) 0.6524(3) 0.3776(8) 0.063(3) Uani 1 1 d . . . . .
H75 H -0.138219 0.654766 0.319557 0.075 Uiso 1 1 calc R U . . .
C76 C 0.0070(4) 0.6484(3) 0.3690(5) 0.0418(16) Uani 1 1 d . . . . .
H76 H 0.017855 0.648738 0.305502 0.050 Uiso 1 1 calc R U . . .
B B 0.6087(5) 0.6176(4) 0.1617(5) 0.0420(16) Uani 1 1 d . . . . .
F1 F 0.5927(5) 0.6478(3) 0.0739(5) 0.0901(10) Uani 1 1 d . . . . .
F3 F 0.5275(5) 0.6127(3) 0.1900(5) 0.0901(10) Uani 1 1 d . . . . .
F2 F 0.6125(5) 0.5568(3) 0.1398(5) 0.0901(10) Uani 1 1 d . . . . .
F4 F 0.6999(5) 0.6147(3) 0.2049(5) 0.0901(10) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Cu N11 2.080(4) . ?
Cu N2 2.087(4) . ?
Cu P1 2.2040(12) . ?
Cu P2 2.2820(12) . ?
N1 N2 1.282(5) . ?
N1 C9 1.384(6) . ?
N2 N3 1.378(5) . ?
N3 C4 1.380(6) . ?
N3 C13 1.401(6) . ?
C4 C5 1.389(6) . ?
C4 C9 1.403(6) . ?
C5 C6 1.382(7) . ?
C6 C7 1.418(8) . ?
C7 C8 1.371(7) . ?
C8 C9 1.401(6) . ?
N11 C13 1.326(6) . ?
N11 C16 1.352(6) . ?
C13 N13 1.322(6) . ?
N13 C14 1.332(7) . ?
C14 O21 1.324(6) . ?
C14 N15 1.334(7) . ?
N15 C16 1.325(6) . ?
C16 O22 1.311(6) . ?
O21 C17 1.461(8) . ?
C17 C18 1.490(10) . ?
O22 C19 1.470(7) . ?
C19 C110 1.503(10) . ?
P1 C31 1.819(5) . ?
P1 C21 1.820(4) . ?
P1 C41 1.833(5) . ?
P2 C61 1.819(5) . ?
P2 C51 1.823(5) . ?
P2 C71 1.830(5) . ?
C21 C26 1.391(7) . ?
C21 C22 1.399(6) . ?
C22 C23 1.389(7) . ?
C23 C24 1.399(9) . ?
C24 C25 1.387(9) . ?
C25 C26 1.401(7) . ?
C31 C32 1.394(6) . ?
C31 C36 1.404(6) . ?
C32 C33 1.398(7) . ?
C33 C34 1.384(8) . ?
C34 C35 1.379(8) . ?
C35 C36 1.390(7) . ?
C41 C42 1.397(6) . ?
C41 C46 1.400(6) . ?
C42 C43 1.384(7) . ?
C43 C44 1.394(8) . ?
C44 C45 1.391(7) . ?
C45 C46 1.387(6) . ?
C46 O1 1.383(5) . ?
O1 C56 1.401(5) . ?
C51 C56 1.405(6) . ?
C51 C52 1.406(6) . ?
C52 C53 1.394(7) . ?
C53 C54 1.391(7) . ?
C54 C55 1.392(7) . ?
C55 C56 1.388(6) . ?
C61 C62 1.389(7) . ?
C61 C66 1.407(7) . ?
C62 C63 1.407(8) . ?
C63 C64 1.374(12) . ?
C64 C65 1.354(11) . ?
C65 C66 1.408(7) . ?
C71 C76 1.389(8) . ?
C71 C72 1.395(8) . ?
C72 C73 1.394(9) . ?
C73 C74 1.385(15) . ?
C74 C75 1.364(15) . ?
C75 C76 1.412(9) . ?
B F4 1.309(10) . ?
B F3 1.367(10) . ?
B F1 1.383(8) . ?
B F2 1.459(11) . ?

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
N11 Cu N2 77.94(15) . . ?
N11 Cu P1 123.45(11) . . ?
N2 Cu P1 127.69(10) . . ?
N11 Cu P2 99.79(11) . . ?
N2 Cu P2 100.72(11) . . ?
P1 Cu P2 118.22(5) . . ?
N2 N1 C9 108.3(4) . . ?
N1 N2 N3 109.5(4) . . ?
N1 N2 Cu 136.8(3) . . ?
N3 N2 Cu 111.6(3) . . ?
N2 N3 C4 109.8(3) . . ?
N2 N3 C13 118.9(4) . . ?
C4 N3 C13 130.9(4) . . ?
N3 C4 C5 134.1(4) . . ?
N3 C4 C9 103.0(4) . . ?
C5 C4 C9 122.9(4) . . ?
C6 C5 C4 115.8(5) . . ?
C5 C6 C7 121.9(5) . . ?
C8 C7 C6 121.8(5) . . ?
C7 C8 C9 117.0(5) . . ?
N1 C9 C8 129.8(4) . . ?
N1 C9 C4 109.5(4) . . ?
C8 C9 C4 120.6(4) . . ?
C13 N11 C16 113.2(4) . . ?
C13 N11 Cu 116.1(3) . . ?
C16 N11 Cu 129.8(3) . . ?
N13 C13 N11 127.9(4) . . ?
N13 C13 N3 117.4(4) . . ?
N11 C13 N3 114.7(4) . . ?
C13 N13 C14 112.4(4) . . ?
O21 C14 N13 119.2(5) . . ?
O21 C14 N15 113.7(5) . . ?
N13 C14 N15 127.1(5) . . ?
C16 N15 C14 114.0(4) . . ?
O22 C16 N15 121.2(4) . . ?
O22 C16 N11 113.5(4) . . ?
N15 C16 N11 125.3(4) . . ?
C14 O21 C17 119.0(5) . . ?
O21 C17 C18 110.2(6) . . ?
C16 O22 C19 117.3(4) . . ?
O22 C19 C110 106.7(5) . . ?
C31 P1 C21 104.3(2) . . ?
C31 P1 C41 102.3(2) . . ?
C21 P1 C41 105.8(2) . . ?
C31 P1 Cu 117.96(15) . . ?
C21 P1 Cu 117.44(15) . . ?
C41 P1 Cu 107.47(14) . . ?
C61 P2 C51 104.7(2) . . ?
C61 P2 C71 105.0(2) . . ?
C51 P2 C71 102.5(2) . . ?
C61 P2 Cu 106.08(15) . . ?
C51 P2 Cu 115.95(15) . . ?
C71 P2 Cu 121.05(18) . . ?
C26 C21 C22 119.5(4) . . ?
C26 C21 P1 118.7(4) . . ?
C22 C21 P1 121.8(4) . . ?
C23 C22 C21 120.4(5) . . ?
C22 C23 C24 119.9(5) . . ?
C25 C24 C23 119.8(5) . . ?
C24 C25 C26 120.2(5) . . ?
C21 C26 C25 120.1(5) . . ?
C32 C31 C36 118.7(4) . . ?
C32 C31 P1 123.1(3) . . ?
C36 C31 P1 118.1(3) . . ?
C31 C32 C33 120.6(4) . . ?
C34 C33 C32 119.8(5) . . ?
C35 C34 C33 120.2(5) . . ?
C34 C35 C36 120.5(5) . . ?
C35 C36 C31 120.1(5) . . ?
C42 C41 C46 118.1(4) . . ?
C42 C41 P1 123.9(4) . . ?
C46 C41 P1 117.2(3) . . ?
C43 C42 C41 121.3(5) . . ?
C42 C43 C44 119.2(5) . . ?
C45 C44 C43 121.0(4) . . ?
C46 C45 C44 118.7(5) . . ?
O1 C46 C45 123.0(4) . . ?
O1 C46 C41 115.3(4) . . ?
C45 C46 C41 121.7(4) . . ?
C46 O1 C56 116.7(3) . . ?
C56 C51 C52 117.3(4) . . ?
C56 C51 P2 120.0(3) . . ?
C52 C51 P2 122.7(4) . . ?
C53 C52 C51 121.0(5) . . ?
C54 C53 C52 120.3(4) . . ?
C53 C54 C55 119.8(4) . . ?
C56 C55 C54 119.5(5) . . ?
C55 C56 O1 118.3(4) . . ?
C55 C56 C51 122.0(4) . . ?
O1 C56 C51 119.7(4) . . ?
C62 C61 C66 119.5(5) . . ?
C62 C61 P2 120.9(4) . . ?
C66 C61 P2 118.3(4) . . ?
C61 C62 C63 119.8(6) . . ?
C64 C63 C62 120.5(6) . . ?
C65 C64 C63 120.0(5) . . ?
C64 C65 C66 121.7(7) . . ?
C61 C66 C65 118.6(6) . . ?
C76 C71 C72 119.7(5) . . ?
C76 C71 P2 118.2(4) . . ?
C72 C71 P2 122.0(4) . . ?
C73 C72 C71 119.8(7) . . ?
C74 C73 C72 120.2(8) . . ?
C75 C74 C73 120.4(6) . . ?
C74 C75 C76 120.2(8) . . ?
C71 C76 C75 119.6(7) . . ?
F4 B F3 136.6(7) . . ?
F4 B F1 109.5(7) . . ?
F3 B F1 111.1(6) . . ?
F4 B F2 87.3(6) . . ?
F3 B F2 93.9(7) . . ?
F1 B F2 108.5(7) . . ?

_refine_diff_density_max         5.560
_refine_diff_density_min         -4.058
_refine_diff_density_rms         0.252

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CuPhO-trz-btzDPEphos
_database_code_depnum_ccdc_archive 'CCDC 2111464'
loop_
_audit_author_name
_audit_author_address
'Jesus Castro'
;Univ of Vigo
Spain
;
_audit_update_record             
;
2021-09-23 deposited with the CCDC.	2022-09-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C57 H42 Cu N6 O3 P2, B F4, C4 H10 O'

_chemical_formula_sum            'C61 H52 B Cu F4 N6 O4 P2'
_chemical_formula_weight         1145.37

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'
O O 0.0106 0.0060 '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'
P P 0.1023 0.0942 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 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'

_cell_length_a                   11.3664(5)
_cell_length_b                   12.6813(6)
_cell_length_c                   20.9098(10)
_cell_angle_alpha                96.034(2)
_cell_angle_beta                 105.307(2)
_cell_angle_gamma                106.960(2)
_cell_volume                     2725.9(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9755
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      28.27

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_F_000             1184
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.174
_exptl_crystal_size_mid          0.131
_exptl_crystal_size_min          0.078
_exptl_absorpt_coefficient_mu    0.528
_shelx_estimated_absorpt_T_min   0.914
_shelx_estimated_absorpt_T_max   0.960
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7134
_exptl_absorpt_correction_T_max  0.7447
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Incoatec high brillance I\muS microsource'
_diffrn_radiation_monochromator  'Incoatec HeliosTM multilayer optics'
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            168957
_diffrn_reflns_av_unetI/netI     0.0156
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.970
_diffrn_reflns_theta_max         28.302
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13508
_reflns_number_gt                12432
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0323P)²+1.6825P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13508
_refine_ls_number_parameters     714
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0298
_refine_ls_wR_factor_ref         0.0761
_refine_ls_wR_factor_gt          0.0741
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
Cu Cu 0.76905(2) 0.62955(2) 0.26137(2) 0.01479(4) Uani 1 1 d . . . . .
P2 P 0.86178(3) 0.57619(3) 0.35565(2) 0.01491(6) Uani 1 1 d . . . . .
P1 P 0.63650(3) 0.72266(3) 0.28072(2) 0.01459(6) Uani 1 1 d . . . . .
O1 O 0.57295(9) 0.52633(8) 0.33815(4) 0.01772(17) Uani 1 1 d . . . . .
N1 N 0.84539(11) 0.62250(9) 0.13926(5) 0.0180(2) Uani 1 1 d . . . . .
N2 N 0.89079(10) 0.68516(9) 0.20405(5) 0.0180(2) Uani 1 1 d . . . . .
N3 N 1.00112(11) 0.76055(9) 0.21245(6) 0.0205(2) Uani 1 1 d . . . . .
C4 C 1.03160(13) 0.74894(11) 0.15268(7) 0.0207(3) Uani 1 1 d . . . . .
C5 C 1.14044(14) 0.81071(12) 0.13678(8) 0.0261(3) Uani 1 1 d . . . . .
H5 H 1.208619 0.870353 0.169042 0.031 Uiso 1 1 calc R U . . .
C6 C 1.14413(15) 0.78103(13) 0.07219(8) 0.0306(3) Uani 1 1 d . . . . .
H6 H 1.215867 0.821888 0.059409 0.037 Uiso 1 1 calc R U . . .
C7 C 1.04378(16) 0.69137(13) 0.02465(8) 0.0320(3) Uani 1 1 d . . . . .
H7 H 1.049837 0.673662 -0.019397 0.038 Uiso 1 1 calc R U . . .
C8 C 0.93690(15) 0.62841(13) 0.04003(7) 0.0283(3) Uani 1 1 d . . . . .
H8 H 0.870187 0.567142 0.008209 0.034 Uiso 1 1 calc R U . . .
C9 C 0.93303(13) 0.66045(11) 0.10527(7) 0.0205(3) Uani 1 1 d . . . . .
N11 N 0.68084(10) 0.51130(9) 0.17146(5) 0.0162(2) Uani 1 1 d . . . . .
C12 C 0.72924(12) 0.53307(10) 0.12068(6) 0.0175(2) Uani 1 1 d . . . . .
N13 N 0.68132(12) 0.48132(10) 0.05672(6) 0.0229(2) Uani 1 1 d . . . . .
C14 C 0.57248(14) 0.39431(11) 0.04572(7) 0.0219(3) Uani 1 1 d . . . . .
N15 N 0.51379(11) 0.36137(9) 0.09031(5) 0.0189(2) Uani 1 1 d . . . . .
C16 C 0.57310(12) 0.42142(10) 0.15232(6) 0.0171(2) Uani 1 1 d . . . . .
O11 O 0.52170(11) 0.33810(9) -0.01808(5) 0.0314(2) Uani 1 1 d . . . . .
C111 C 0.41825(15) 0.23422(12) -0.03242(7) 0.0290(3) Uani 1 1 d . . . . .
C112 C 0.29817(16) 0.23344(13) -0.03136(8) 0.0327(3) Uani 1 1 d . . . . .
H112 H 0.282932 0.301494 -0.019336 0.039 Uiso 1 1 calc R U . . .
C113 C 0.19867(16) 0.13016(14) -0.04839(9) 0.0371(4) Uani 1 1 d . . . . .
H113 H 0.114512 0.127292 -0.047809 0.045 Uiso 1 1 calc R U . . .
C114 C 0.22232(18) 0.03218(14) -0.06609(9) 0.0419(4) Uani 1 1 d . . . . .
H114 H 0.154315 -0.037999 -0.077771 0.050 Uiso 1 1 calc R U . . .
C115 C 0.3439(2) 0.03580(16) -0.06686(12) 0.0518(5) Uani 1 1 d . . . . .
H115 H 0.359618 -0.031946 -0.079045 0.062 Uiso 1 1 calc R U . . .
C116 C 0.44442(19) 0.13842(16) -0.04984(10) 0.0453(5) Uani 1 1 d . . . . .
H116 H 0.528743 0.141706 -0.050331 0.054 Uiso 1 1 calc R U . . .
O12 O 0.52481(9) 0.39360(8) 0.20185(5) 0.02101(19) Uani 1 1 d . . . . .
C121 C 0.41311(13) 0.29593(11) 0.18325(7) 0.0203(3) Uani 1 1 d . . . . .
C122 C 0.29759(14) 0.30989(13) 0.18266(8) 0.0274(3) Uani 1 1 d . . . . .
H122 H 0.293283 0.382436 0.195552 0.033 Uiso 1 1 calc R U . . .
C123 C 0.18672(15) 0.21494(14) 0.16268(9) 0.0327(3) Uani 1 1 d . . . . .
H123 H 0.105489 0.222252 0.161771 0.039 Uiso 1 1 calc R U . . .
C124 C 0.19516(15) 0.10989(14) 0.14414(9) 0.0334(3) Uani 1 1 d . . . . .
H124 H 0.119452 0.045297 0.130064 0.040 Uiso 1 1 calc R U . . .
C125 C 0.31365(16) 0.09875(13) 0.14607(9) 0.0313(3) Uani 1 1 d . . . . .
H125 H 0.318717 0.026373 0.133571 0.038 Uiso 1 1 calc R U . . .
C126 C 0.42487(14) 0.19223(12) 0.16607(8) 0.0249(3) Uani 1 1 d . . . . .
H126 H 0.506579 0.185159 0.167906 0.030 Uiso 1 1 calc R U . . .
C21 C 0.46676(12) 0.65892(11) 0.23004(6) 0.0173(2) Uani 1 1 d . . . . .
C22 C 0.36402(13) 0.63667(12) 0.25687(7) 0.0216(3) Uani 1 1 d . . . . .
H22 H 0.380745 0.654420 0.304392 0.026 Uiso 1 1 calc R U . . .
C23 C 0.23704(13) 0.58857(13) 0.21438(8) 0.0261(3) Uani 1 1 d . . . . .
H23 H 0.167511 0.573672 0.232992 0.031 Uiso 1 1 calc R U . . .
C24 C 0.21197(14) 0.56245(14) 0.14511(8) 0.0300(3) Uani 1 1 d . . . . .
H24 H 0.125390 0.528438 0.116275 0.036 Uiso 1 1 calc R U . . .
C25 C 0.31339(14) 0.58596(14) 0.11776(7) 0.0306(3) Uani 1 1 d . . . . .
H25 H 0.296003 0.569755 0.070130 0.037 Uiso 1 1 calc R U . . .
C26 C 0.44005(13) 0.63310(12) 0.15991(7) 0.0229(3) Uani 1 1 d . . . . .
H26 H 0.509177 0.647950 0.141003 0.027 Uiso 1 1 calc R U . . .
C31 C 0.67096(13) 0.86885(11) 0.27193(6) 0.0188(2) Uani 1 1 d . . . . .
C32 C 0.58070(15) 0.92364(12) 0.27221(8) 0.0276(3) Uani 1 1 d . . . . .
H32 H 0.499783 0.884522 0.277457 0.033 Uiso 1 1 calc R U . . .
C33 C 0.60869(17) 1.03480(13) 0.26487(8) 0.0334(3) Uani 1 1 d . . . . .
H33 H 0.547773 1.072093 0.266236 0.040 Uiso 1 1 calc R U . . .
C34 C 0.72481(18) 1.09160(13) 0.25556(9) 0.0353(4) Uani 1 1 d . . . . .
H34 H 0.743465 1.167646 0.250297 0.042 Uiso 1 1 calc R U . . .
C35 C 0.81345(17) 1.03782(14) 0.25393(9) 0.0359(4) Uani 1 1 d . . . . .
H35 H 0.892657 1.076620 0.246814 0.043 Uiso 1 1 calc R U . . .
C36 C 0.78764(14) 0.92658(12) 0.26267(8) 0.0265(3) Uani 1 1 d . . . . .
H36 H 0.849844 0.890371 0.262280 0.032 Uiso 1 1 calc R U . . .
C41 C 0.63023(12) 0.72430(11) 0.36702(6) 0.0170(2) Uani 1 1 d . . . . .
C42 C 0.60099(12) 0.62042(11) 0.38732(6) 0.0174(2) Uani 1 1 d . . . . .
C43 C 0.59688(13) 0.61169(13) 0.45225(7) 0.0223(3) Uani 1 1 d . . . . .
H43 H 0.574496 0.540242 0.464649 0.027 Uiso 1 1 calc R U . . .
C44 C 0.62599(14) 0.70897(14) 0.49872(7) 0.0264(3) Uani 1 1 d . . . . .
H44 H 0.623612 0.704055 0.543409 0.032 Uiso 1 1 calc R U . . .
C45 C 0.65860(14) 0.81358(13) 0.48093(7) 0.0258(3) Uani 1 1 d . . . . .
H45 H 0.679959 0.879864 0.513496 0.031 Uiso 1 1 calc R U . . .
C46 C 0.65989(13) 0.82098(12) 0.41504(7) 0.0212(3) Uani 1 1 d . . . . .
H46 H 0.681172 0.892557 0.402735 0.025 Uiso 1 1 calc R U . . .
C51 C 0.75142(12) 0.45659(11) 0.37628(6) 0.0167(2) Uani 1 1 d . . . . .
C52 C 0.61920(12) 0.44201(11) 0.36071(6) 0.0176(2) Uani 1 1 d . . . . .
C53 C 0.53009(13) 0.34357(12) 0.36469(7) 0.0222(3) Uani 1 1 d . . . . .
H53 H 0.440524 0.334516 0.351566 0.027 Uiso 1 1 calc R U . . .
C54 C 0.57231(14) 0.25811(12) 0.38797(7) 0.0243(3) Uani 1 1 d . . . . .
H54 H 0.511836 0.190590 0.391136 0.029 Uiso 1 1 calc R U . . .
C55 C 0.70332(14) 0.27200(12) 0.40655(7) 0.0227(3) Uani 1 1 d . . . . .
H55 H 0.732976 0.214853 0.423831 0.027 Uiso 1 1 calc R U . . .
C56 C 0.79119(13) 0.36942(11) 0.39992(7) 0.0196(2) Uani 1 1 d . . . . .
H56 H 0.880311 0.377008 0.411704 0.024 Uiso 1 1 calc R U . . .
C61 C 0.99985(12) 0.52892(11) 0.35759(6) 0.0180(2) Uani 1 1 d . . . . .
C62 C 0.98413(14) 0.44359(12) 0.30481(7) 0.0242(3) Uani 1 1 d . . . . .
H62 H 0.904157 0.412876 0.269457 0.029 Uiso 1 1 calc R U . . .
C63 C 1.08546(16) 0.40364(14) 0.30402(9) 0.0316(3) Uani 1 1 d . . . . .
H63 H 1.074076 0.344407 0.268697 0.038 Uiso 1 1 calc R U . . .
C64 C 1.20349(15) 0.45036(14) 0.35492(9) 0.0332(3) Uani 1 1 d . . . . .
H64 H 1.272852 0.423375 0.354083 0.040 Uiso 1 1 calc R U . . .
C65 C 1.22024(14) 0.53570(14) 0.40659(8) 0.0302(3) Uani 1 1 d . . . . .
H65 H 1.301421 0.567999 0.440924 0.036 Uiso 1 1 calc R U . . .
C66 C 1.11847(13) 0.57470(12) 0.40861(7) 0.0233(3) Uani 1 1 d . . . . .
H66 H 1.129828 0.632529 0.444764 0.028 Uiso 1 1 calc R U . . .
C71 C 0.92658(12) 0.68969(11) 0.42962(6) 0.0170(2) Uani 1 1 d . . . . .
C72 C 0.91941(13) 0.67418(12) 0.49375(7) 0.0202(2) Uani 1 1 d . . . . .
H72 H 0.875246 0.601887 0.500104 0.024 Uiso 1 1 calc R U . . .
C73 C 0.97688(14) 0.76450(13) 0.54850(7) 0.0252(3) Uani 1 1 d . . . . .
H73 H 0.970490 0.753849 0.591918 0.030 Uiso 1 1 calc R U . . .
C74 C 1.04327(14) 0.86969(13) 0.53985(7) 0.0270(3) Uani 1 1 d . . . . .
H74 H 1.083363 0.930797 0.577433 0.032 Uiso 1 1 calc R U . . .
C75 C 1.05131(14) 0.88596(12) 0.47613(8) 0.0253(3) Uani 1 1 d . . . . .
H75 H 1.097235 0.958052 0.470249 0.030 Uiso 1 1 calc R U . . .
C76 C 0.99217(13) 0.79679(11) 0.42118(7) 0.0212(3) Uani 1 1 d . . . . .
H76 H 0.996220 0.808490 0.377563 0.025 Uiso 1 1 calc R U . . .
B B 0.82557(16) 0.29267(14) 0.12872(9) 0.0269(3) Uani 1 1 d . . . . .
F1 F 0.74042(8) 0.29566(7) 0.16589(4) 0.02731(18) Uani 1 1 d . . . . .
F2 F 0.90627(9) 0.40240(8) 0.13425(5) 0.0348(2) Uani 1 1 d . . . . .
F3 F 0.90003(9) 0.22855(8) 0.15562(6) 0.0426(2) Uani 1 1 d . . . . .
F4 F 0.75474(10) 0.24608(9) 0.06150(5) 0.0436(3) Uani 1 1 d . . . . .
O1S O 0.72750(14) 1.01036(12) 0.62314(7) 0.0495(3) Uani 1 1 d . . . . .
C2S C 0.8254(2) 0.8861(2) 0.67366(11) 0.0586(6) Uani 1 1 d . . . . .
H2S1 H 0.756689 0.821297 0.642075 0.088 Uiso 1 1 calc R U . . .
H2S2 H 0.857386 0.864227 0.716798 0.088 Uiso 1 1 calc R U . . .
H2S3 H 0.896564 0.911537 0.654642 0.088 Uiso 1 1 calc R U . . .
C1S C 0.7732(2) 0.9791(2) 0.68502(10) 0.0629(7) Uani 1 1 d . . . . .
H1S1 H 0.701841 0.954013 0.704638 0.075 Uiso 1 1 calc R U . . .
H1S2 H 0.842081 1.044477 0.717274 0.075 Uiso 1 1 calc R U . . .
C4S C 0.6469(2) 1.1359(2) 0.56370(18) 0.0759(9) Uani 1 1 d . . . . .
H4S1 H 0.719137 1.152927 0.544859 0.114 Uiso 1 1 calc R U . . .
H4S2 H 0.620761 1.202412 0.569688 0.114 Uiso 1 1 calc R U . . .
H4S3 H 0.573806 1.073546 0.532702 0.114 Uiso 1 1 calc R U . . .
C3S C 0.6878(3) 1.1039(2) 0.62967(17) 0.0800(9) Uani 1 1 d . . . . .
H3S1 H 0.759858 1.167690 0.661413 0.096 Uiso 1 1 calc R U . . .
H3S2 H 0.614825 1.086648 0.648697 0.096 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Cu N11 2.0792(10) . ?
Cu N2 2.0814(11) . ?
Cu P2 2.2482(3) . ?
Cu P1 2.2555(3) . ?
P2 C71 1.8217(13) . ?
P2 C61 1.8288(13) . ?
P2 C51 1.8367(13) . ?
P1 C31 1.8194(13) . ?
P1 C41 1.8227(13) . ?
P1 C21 1.8247(13) . ?
O1 C42 1.3890(16) . ?
O1 C52 1.3948(15) . ?
N1 C9 1.3765(16) . ?
N1 N2 1.3779(14) . ?
N1 C12 1.3939(16) . ?
N2 N3 1.2910(15) . ?
N3 C4 1.3868(17) . ?
C4 C9 1.3940(18) . ?
C4 C5 1.4004(18) . ?
C5 C6 1.378(2) . ?
C6 C7 1.410(2) . ?
C7 C8 1.382(2) . ?
C8 C9 1.3978(18) . ?
N11 C12 1.3371(16) . ?
N11 C16 1.3380(16) . ?
C12 N13 1.3185(16) . ?
N13 C14 1.3419(17) . ?
C14 N15 1.3178(17) . ?
C14 O11 1.3321(16) . ?
N15 C16 1.3217(16) . ?
C16 O12 1.3276(15) . ?
O11 C111 1.4265(17) . ?
C111 C112 1.368(2) . ?
C111 C116 1.368(3) . ?
C112 C113 1.395(2) . ?
C113 C114 1.380(3) . ?
C114 C115 1.374(3) . ?
C115 C116 1.395(2) . ?
O12 C121 1.4206(15) . ?
C121 C122 1.3723(19) . ?
C121 C126 1.380(2) . ?
C122 C123 1.394(2) . ?
C123 C124 1.386(2) . ?
C124 C125 1.385(2) . ?
C125 C126 1.386(2) . ?
C21 C22 1.3946(18) . ?
C21 C26 1.3983(18) . ?
C22 C23 1.3928(19) . ?
C23 C24 1.384(2) . ?
C24 C25 1.389(2) . ?
C25 C26 1.3872(19) . ?
C31 C36 1.3897(19) . ?
C31 C32 1.3977(19) . ?
C32 C33 1.386(2) . ?
C33 C34 1.382(2) . ?
C34 C35 1.377(2) . ?
C35 C36 1.397(2) . ?
C41 C46 1.3952(18) . ?
C41 C42 1.4010(18) . ?
C42 C43 1.3857(17) . ?
C43 C44 1.384(2) . ?
C44 C45 1.388(2) . ?
C45 C46 1.3942(19) . ?
C51 C56 1.3997(18) . ?
C51 C52 1.4021(17) . ?
C52 C53 1.3856(18) . ?
C53 C54 1.3903(19) . ?
C54 C55 1.3880(19) . ?
C55 C56 1.3901(19) . ?
C61 C66 1.3953(18) . ?
C61 C62 1.3974(19) . ?
C62 C63 1.390(2) . ?
C63 C64 1.391(2) . ?
C64 C65 1.379(2) . ?
C65 C66 1.3926(19) . ?
C71 C72 1.3955(18) . ?
C71 C76 1.4002(18) . ?
C72 C73 1.3935(19) . ?
C73 C74 1.385(2) . ?
C74 C75 1.392(2) . ?
C75 C76 1.3879(19) . ?
B F4 1.387(2) . ?
B F3 1.393(2) . ?
B F1 1.3981(18) . ?
B F2 1.3988(18) . ?
O1S C3S 1.393(3) . ?
O1S C1S 1.405(3) . ?
C2S C1S 1.492(4) . ?
C4S C3S 1.474(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
N11 Cu N2 77.46(4) . . ?
N11 Cu P2 118.95(3) . . ?
N2 Cu P2 114.54(3) . . ?
N11 Cu P1 110.97(3) . . ?
N2 Cu P1 120.88(3) . . ?
P2 Cu P1 110.717(13) . . ?
C71 P2 C61 102.69(6) . . ?
C71 P2 C51 106.99(6) . . ?
C61 P2 C51 102.00(6) . . ?
C71 P2 Cu 112.27(4) . . ?
C61 P2 Cu 118.04(4) . . ?
C51 P2 Cu 113.57(4) . . ?
C31 P1 C41 104.42(6) . . ?
C31 P1 C21 102.47(6) . . ?
C41 P1 C21 102.89(6) . . ?
C31 P1 Cu 119.70(4) . . ?
C41 P1 Cu 109.86(4) . . ?
C21 P1 Cu 115.68(4) . . ?
C42 O1 C52 115.46(10) . . ?
C9 N1 N2 109.67(10) . . ?
C9 N1 C12 131.86(11) . . ?
N2 N1 C12 118.38(10) . . ?
N3 N2 N1 109.26(10) . . ?
N3 N2 Cu 137.95(9) . . ?
N1 N2 Cu 112.73(8) . . ?
N2 N3 C4 108.14(11) . . ?
N3 C4 C9 109.32(11) . . ?
N3 C4 C5 129.64(12) . . ?
C9 C4 C5 121.05(12) . . ?
C6 C5 C4 116.96(13) . . ?
C5 C6 C7 121.47(13) . . ?
C8 C7 C6 122.18(13) . . ?
C7 C8 C9 115.88(13) . . ?
N1 C9 C4 103.61(11) . . ?
N1 C9 C8 133.95(13) . . ?
C4 C9 C8 122.44(12) . . ?
C12 N11 C16 112.43(11) . . ?
C12 N11 Cu 116.29(8) . . ?
C16 N11 Cu 130.82(9) . . ?
N13 C12 N11 128.42(12) . . ?
N13 C12 N1 117.26(11) . . ?
N11 C12 N1 114.32(11) . . ?
C12 N13 C14 111.65(11) . . ?
N15 C14 O11 119.02(12) . . ?
N15 C14 N13 127.16(12) . . ?
O11 C14 N13 113.82(12) . . ?
C14 N15 C16 114.28(11) . . ?
N15 C16 O12 119.51(11) . . ?
N15 C16 N11 125.96(12) . . ?
O12 C16 N11 114.52(11) . . ?
C14 O11 C111 117.74(11) . . ?
C112 C111 C116 122.86(15) . . ?
C112 C111 O11 120.31(15) . . ?
C116 C111 O11 116.77(15) . . ?
C111 C112 C113 118.30(16) . . ?
C114 C113 C112 120.10(17) . . ?
C115 C114 C113 120.20(16) . . ?
C114 C115 C116 120.36(18) . . ?
C111 C116 C115 118.19(18) . . ?
C16 O12 C121 115.54(10) . . ?
C122 C121 C126 123.08(13) . . ?
C122 C121 O12 117.84(12) . . ?
C126 C121 O12 119.08(12) . . ?
C121 C122 C123 118.33(14) . . ?
C124 C123 C122 119.91(14) . . ?
C125 C124 C123 120.21(14) . . ?
C124 C125 C126 120.61(15) . . ?
C121 C126 C125 117.85(13) . . ?
C22 C21 C26 118.94(12) . . ?
C22 C21 P1 124.12(10) . . ?
C26 C21 P1 116.93(10) . . ?
C23 C22 C21 120.37(13) . . ?
C24 C23 C22 120.13(13) . . ?
C23 C24 C25 119.99(13) . . ?
C26 C25 C24 120.06(14) . . ?
C25 C26 C21 120.50(13) . . ?
C36 C31 C32 119.06(13) . . ?
C36 C31 P1 119.57(10) . . ?
C32 C31 P1 121.34(10) . . ?
C33 C32 C31 120.31(14) . . ?
C34 C33 C32 120.28(15) . . ?
C35 C34 C33 119.91(14) . . ?
C34 C35 C36 120.41(15) . . ?
C31 C36 C35 120.00(14) . . ?
C46 C41 C42 118.00(12) . . ?
C46 C41 P1 125.06(10) . . ?
C42 C41 P1 116.82(9) . . ?
C43 C42 O1 121.85(12) . . ?
C43 C42 C41 121.92(12) . . ?
O1 C42 C41 116.22(11) . . ?
C44 C43 C42 118.78(13) . . ?
C43 C44 C45 120.91(13) . . ?
C44 C45 C46 119.70(13) . . ?
C45 C46 C41 120.65(13) . . ?
C56 C51 C52 116.95(11) . . ?
C56 C51 P2 121.93(10) . . ?
C52 C51 P2 120.64(9) . . ?
C53 C52 O1 117.85(11) . . ?
C53 C52 C51 121.98(12) . . ?
O1 C52 C51 120.13(11) . . ?
C52 C53 C54 119.72(12) . . ?
C55 C54 C53 119.62(13) . . ?
C54 C55 C56 120.08(12) . . ?
C55 C56 C51 121.54(12) . . ?
C66 C61 C62 119.46(12) . . ?
C66 C61 P2 122.99(10) . . ?
C62 C61 P2 117.54(10) . . ?
C63 C62 C61 120.02(14) . . ?
C62 C63 C64 120.00(15) . . ?
C65 C64 C63 120.26(14) . . ?
C64 C65 C66 120.18(14) . . ?
C65 C66 C61 120.06(14) . . ?
C72 C71 C76 119.17(12) . . ?
C72 C71 P2 123.66(10) . . ?
C76 C71 P2 117.10(10) . . ?
C73 C72 C71 120.16(13) . . ?
C74 C73 C72 120.24(13) . . ?
C73 C74 C75 120.04(13) . . ?
C76 C75 C74 119.96(14) . . ?
C75 C76 C71 120.42(13) . . ?
F4 B F3 110.88(13) . . ?
F4 B F1 109.07(13) . . ?
F3 B F1 108.49(13) . . ?
F4 B F2 109.91(13) . . ?
F3 B F2 109.50(13) . . ?
F1 B F2 108.95(12) . . ?
C3S O1S C1S 113.49(19) . . ?
O1S C1S C2S 109.42(16) . . ?
O1S C3S C4S 111.0(2) . . ?

_refine_diff_density_max         0.354
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.046

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_[Cu(MeO-trz-btz)(PiPr3)2]+
_database_code_depnum_ccdc_archive 'CCDC 2111462'
loop_
_audit_author_name
_audit_author_address
'Jesus Castro'
;Univ of Vigo
Spain
;
_audit_update_record             
;
2021-09-23 deposited with the CCDC.	2022-09-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H52 Cu N6 O2 P2, B F4'

_chemical_formula_sum            'C29 H52 B Cu F4 N6 O2 P2'
_chemical_formula_weight         729.05

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'
O O 0.0106 0.0060 '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'
P P 0.1023 0.0942 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 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'

_cell_length_a                   10.1027(6)
_cell_length_b                   12.8600(9)
_cell_length_c                   13.8962(10)
_cell_angle_alpha                95.446(3)
_cell_angle_beta                 100.595(2)
_cell_angle_gamma                93.419(2)
_cell_volume                     1761.1(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9770
_cell_measurement_theta_min      2.70
_cell_measurement_theta_max      28.28

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_F_000             768
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.282
_exptl_crystal_size_mid          0.255
_exptl_crystal_size_min          0.173
_exptl_absorpt_coefficient_mu    0.768
_shelx_estimated_absorpt_T_min   0.813
_shelx_estimated_absorpt_T_max   0.879
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6550
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker AXS Inc.)'

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Incoatec high brillance I\muS microsource'
_diffrn_radiation_monochromator  'Incoatec HeliosTM multilayer optics'
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            109259
_diffrn_reflns_av_unetI/netI     0.0180
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.057
_diffrn_reflns_theta_max         28.329
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8766
_reflns_number_gt                8168
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0395P)²+1.1647P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8766
_refine_ls_number_parameters     420
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0291
_refine_ls_wR_factor_ref         0.0771
_refine_ls_wR_factor_gt          0.0755
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
Cu Cu 0.77844(2) 0.26126(2) 0.77134(2) 0.01306(5) Uani 1 1 d . . . . .
N1 N 0.62833(12) 0.46672(9) 0.82928(9) 0.0182(2) Uani 1 1 d . . . . .
N2 N 0.64242(11) 0.38536(9) 0.77129(8) 0.0159(2) Uani 1 1 d . . . . .
N3 N 0.55682(11) 0.38713(9) 0.68130(8) 0.0139(2) Uani 1 1 d . . . . .
C4 C 0.48596(13) 0.47553(10) 0.68363(10) 0.0154(2) Uani 1 1 d . . . . .
C5 C 0.38872(14) 0.51673(11) 0.61534(11) 0.0182(3) Uani 1 1 d . . . . .
H5 H 0.356476 0.482557 0.550878 0.022 Uiso 1 1 calc R U . . .
C6 C 0.34267(15) 0.61051(12) 0.64789(12) 0.0225(3) Uani 1 1 d . . . . .
H6 H 0.275719 0.641113 0.604516 0.027 Uiso 1 1 calc R U . . .
C7 C 0.39140(16) 0.66231(12) 0.74301(12) 0.0257(3) Uani 1 1 d . . . . .
H7 H 0.357781 0.727210 0.761411 0.031 Uiso 1 1 calc R U . . .
C8 C 0.48667(16) 0.62096(12) 0.80990(12) 0.0234(3) Uani 1 1 d . . . . .
H8 H 0.519032 0.655473 0.874207 0.028 Uiso 1 1 calc R U . . .
C9 C 0.53354(14) 0.52551(11) 0.77846(10) 0.0175(3) Uani 1 1 d . . . . .
N11 N 0.64899(11) 0.23847(9) 0.62851(8) 0.0142(2) Uani 1 1 d . . . . .
C12 C 0.55660(12) 0.30589(10) 0.60699(9) 0.0131(2) Uani 1 1 d . . . . .
N13 N 0.46524(11) 0.30576(9) 0.52521(8) 0.0146(2) Uani 1 1 d . . . . .
C14 C 0.47084(13) 0.22352(10) 0.45931(10) 0.0145(2) Uani 1 1 d . . . . .
N15 N 0.55646(11) 0.14803(9) 0.47024(8) 0.0149(2) Uani 1 1 d . . . . .
C16 C 0.64258(13) 0.15984(10) 0.55523(10) 0.0138(2) Uani 1 1 d . . . . .
O1 O 0.38465(10) 0.21129(8) 0.37477(7) 0.0185(2) Uani 1 1 d . . . . .
C17 C 0.28826(14) 0.28976(12) 0.35640(11) 0.0204(3) Uani 1 1 d . . . . .
H17A H 0.232394 0.292480 0.407116 0.031 Uiso 1 1 calc R U . . .
H17B H 0.230421 0.271394 0.291477 0.031 Uiso 1 1 calc R U . . .
H17C H 0.336880 0.358389 0.358207 0.031 Uiso 1 1 calc R U . . .
O2 O 0.73202(10) 0.09130(7) 0.57721(7) 0.01700(19) Uani 1 1 d . . . . .
C18 C 0.74056(14) 0.00689(11) 0.50165(10) 0.0181(3) Uani 1 1 d . . . . .
H18A H 0.652660 -0.033300 0.481563 0.027 Uiso 1 1 calc R U . . .
H18B H 0.808839 -0.039361 0.527923 0.027 Uiso 1 1 calc R U . . .
H18C H 0.765953 0.036464 0.444551 0.027 Uiso 1 1 calc R U . . .
P2 P 0.98589(3) 0.32459(3) 0.74963(3) 0.01508(7) Uani 1 1 d . . . . .
C31 C 0.99211(14) 0.45916(11) 0.71271(11) 0.0200(3) Uani 1 1 d . . . . .
H31 H 1.086247 0.478186 0.703910 0.024 Uiso 1 1 calc R U . . .
C32 C 0.95918(16) 0.53850(12) 0.79272(13) 0.0282(3) Uani 1 1 d . . . . .
H32A H 0.967028 0.609227 0.772519 0.042 Uiso 1 1 calc R U . . .
H32B H 1.022650 0.535063 0.854598 0.042 Uiso 1 1 calc R U . . .
H32C H 0.866806 0.521938 0.802190 0.042 Uiso 1 1 calc R U . . .
C33 C 0.89645(16) 0.46485(13) 0.61403(12) 0.0277(3) Uani 1 1 d . . . . .
H33A H 0.803356 0.446096 0.620695 0.042 Uiso 1 1 calc R U . . .
H33B H 0.921487 0.415846 0.563197 0.042 Uiso 1 1 calc R U . . .
H33C H 0.903467 0.536235 0.595254 0.042 Uiso 1 1 calc R U . . .
C34 C 1.03409(14) 0.24561(11) 0.64309(10) 0.0197(3) Uani 1 1 d . . . . .
H34 H 0.958063 0.247484 0.586091 0.024 Uiso 1 1 calc R U . . .
C35 C 1.04337(15) 0.13058(12) 0.65927(12) 0.0235(3) Uani 1 1 d . . . . .
H35A H 1.050046 0.089902 0.597273 0.035 Uiso 1 1 calc R U . . .
H35B H 0.962440 0.104595 0.681861 0.035 Uiso 1 1 calc R U . . .
H35C H 1.123598 0.123213 0.709088 0.035 Uiso 1 1 calc R U . . .
C36 C 1.16153(17) 0.28645(14) 0.60945(13) 0.0295(3) Uani 1 1 d . . . . .
H36A H 1.240345 0.282981 0.661660 0.044 Uiso 1 1 calc R U . . .
H36B H 1.153399 0.359264 0.595293 0.044 Uiso 1 1 calc R U . . .
H36C H 1.172486 0.243282 0.549841 0.044 Uiso 1 1 calc R U . . .
C37 C 1.13248(14) 0.32435(12) 0.85269(11) 0.0214(3) Uani 1 1 d . . . . .
H37 H 1.166988 0.253290 0.845502 0.026 Uiso 1 1 calc R U . . .
C38 C 1.08984(17) 0.33574(15) 0.95315(12) 0.0311(4) Uani 1 1 d . . . . .
H38A H 1.168219 0.329983 1.005086 0.047 Uiso 1 1 calc R U . . .
H38B H 1.019756 0.280260 0.954913 0.047 Uiso 1 1 calc R U . . .
H38C H 1.054245 0.404281 0.963737 0.047 Uiso 1 1 calc R U . . .
C39 C 1.25319(15) 0.40336(14) 0.85334(12) 0.0278(3) Uani 1 1 d . . . . .
H39A H 1.228571 0.474502 0.869968 0.042 Uiso 1 1 calc R U . . .
H39B H 1.277574 0.397988 0.788075 0.042 Uiso 1 1 calc R U . . .
H39C H 1.330336 0.387930 0.902411 0.042 Uiso 1 1 calc R U . . .
P1 P 0.72030(3) 0.13369(3) 0.86199(2) 0.01367(7) Uani 1 1 d . . . . .
C21 C 0.81015(15) 0.01464(11) 0.83779(11) 0.0204(3) Uani 1 1 d . . . . .
H21 H 0.794135 -0.001715 0.764590 0.024 Uiso 1 1 calc R U . . .
C22 C 0.96324(16) 0.04040(13) 0.87148(12) 0.0268(3) Uani 1 1 d . . . . .
H22A H 0.985744 0.049226 0.943597 0.040 Uiso 1 1 calc R U . . .
H22B H 0.990264 0.105370 0.846160 0.040 Uiso 1 1 calc R U . . .
H22C H 1.011294 -0.016990 0.846156 0.040 Uiso 1 1 calc R U . . .
C23 C 0.76546(18) -0.08567(12) 0.87831(13) 0.0291(3) Uani 1 1 d . . . . .
H23A H 0.817592 -0.142914 0.858002 0.044 Uiso 1 1 calc R U . . .
H23B H 0.669092 -0.104033 0.852478 0.044 Uiso 1 1 calc R U . . .
H23C H 0.781099 -0.074242 0.950370 0.044 Uiso 1 1 calc R U . . .
C24 C 0.76404(14) 0.17188(11) 0.99733(10) 0.0188(3) Uani 1 1 d . . . . .
H24 H 0.862169 0.161477 1.017460 0.023 Uiso 1 1 calc R U . . .
C25 C 0.69015(17) 0.10742(13) 1.06162(11) 0.0258(3) Uani 1 1 d . . . . .
H25A H 0.730683 0.126918 1.131154 0.039 Uiso 1 1 calc R U . . .
H25B H 0.698003 0.032665 1.044365 0.039 Uiso 1 1 calc R U . . .
H25C H 0.594571 0.121517 1.050412 0.039 Uiso 1 1 calc R U . . .
C26 C 0.75006(17) 0.28920(12) 1.02186(11) 0.0254(3) Uani 1 1 d . . . . .
H26A H 0.654607 0.303167 1.006283 0.038 Uiso 1 1 calc R U . . .
H26B H 0.801404 0.329803 0.982844 0.038 Uiso 1 1 calc R U . . .
H26C H 0.785264 0.309509 1.092103 0.038 Uiso 1 1 calc R U . . .
C27 C 0.54044(14) 0.08335(11) 0.83880(10) 0.0189(3) Uani 1 1 d . . . . .
H27 H 0.530614 0.030033 0.885448 0.023 Uiso 1 1 calc R U . . .
C28 C 0.49527(16) 0.02906(13) 0.73376(11) 0.0273(3) Uani 1 1 d . . . . .
H28A H 0.404679 -0.006029 0.726800 0.041 Uiso 1 1 calc R U . . .
H28B H 0.558698 -0.022842 0.720614 0.041 Uiso 1 1 calc R U . . .
H28C H 0.493544 0.081335 0.686708 0.041 Uiso 1 1 calc R U . . .
C29 C 0.44812(15) 0.16993(13) 0.85768(13) 0.0284(3) Uani 1 1 d . . . . .
H29A H 0.458609 0.224749 0.814641 0.043 Uiso 1 1 calc R U . . .
H29B H 0.472544 0.200065 0.926633 0.043 Uiso 1 1 calc R U . . .
H29C H 0.354008 0.140469 0.843864 0.043 Uiso 1 1 calc R U . . .
B B 0.06310(17) 0.80720(13) 0.66440(13) 0.0231(3) Uani 1 1 d . . . . .
F1 F 0.03390(12) 0.79476(9) 0.75681(8) 0.0391(2) Uani 1 1 d . . . . .
F2 F 0.04725(11) 0.70930(8) 0.60921(8) 0.0368(2) Uani 1 1 d . . . . .
F3 F 0.19543(11) 0.84943(10) 0.67579(9) 0.0443(3) Uani 1 1 d . . . . .
F4 F -0.02543(12) 0.87185(8) 0.61661(10) 0.0472(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Cu N11 2.1505(11) . ?
Cu N2 2.1672(11) . ?
Cu P1 2.2744(4) . ?
Cu P2 2.2853(4) . ?
N1 N2 1.2900(16) . ?
N1 C9 1.3879(18) . ?
N2 N3 1.3864(15) . ?
N3 C4 1.3801(16) . ?
N3 C12 1.3971(16) . ?
C4 C9 1.3964(19) . ?
C4 C5 1.4004(19) . ?
C5 C6 1.3844(19) . ?
C6 C7 1.410(2) . ?
C7 C8 1.378(2) . ?
C8 C9 1.4019(19) . ?
N11 C12 1.3251(16) . ?
N11 C16 1.3550(17) . ?
C12 N13 1.3256(17) . ?
N13 C14 1.3427(17) . ?
C14 O1 1.3174(16) . ?
C14 N15 1.3392(17) . ?
N15 C16 1.3219(17) . ?
C16 O2 1.3157(15) . ?
O1 C17 1.4514(16) . ?
O2 C18 1.4549(16) . ?
P2 C31 1.8519(14) . ?
P2 C37 1.8616(15) . ?
P2 C34 1.8706(14) . ?
C31 C32 1.533(2) . ?
C31 C33 1.536(2) . ?
C34 C35 1.523(2) . ?
C34 C36 1.529(2) . ?
C37 C38 1.532(2) . ?
C37 C39 1.538(2) . ?
P1 C27 1.8519(14) . ?
P1 C21 1.8604(14) . ?
P1 C24 1.8619(14) . ?
C21 C23 1.532(2) . ?
C21 C22 1.538(2) . ?
C24 C25 1.535(2) . ?
C24 C26 1.536(2) . ?
C27 C29 1.529(2) . ?
C27 C28 1.533(2) . ?
B F4 1.3810(18) . ?
B F3 1.3880(19) . ?
B F1 1.391(2) . ?
B F2 1.395(2) . ?

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
N11 Cu N2 74.70(4) . . ?
N11 Cu P1 108.78(3) . . ?
N2 Cu P1 110.96(3) . . ?
N11 Cu P2 107.08(3) . . ?
N2 Cu P2 110.61(3) . . ?
P1 Cu P2 130.506(14) . . ?
N2 N1 C9 108.23(11) . . ?
N1 N2 N3 109.22(11) . . ?
N1 N2 Cu 137.03(9) . . ?
N3 N2 Cu 113.19(8) . . ?
C4 N3 N2 109.52(10) . . ?
C4 N3 C12 131.81(11) . . ?
N2 N3 C12 118.67(10) . . ?
N3 C4 C9 103.52(11) . . ?
N3 C4 C5 134.13(13) . . ?
C9 C4 C5 122.35(12) . . ?
C6 C5 C4 115.62(13) . . ?
C5 C6 C7 122.46(14) . . ?
C8 C7 C6 121.51(14) . . ?
C7 C8 C9 116.79(14) . . ?
N1 C9 C4 109.50(12) . . ?
N1 C9 C8 129.24(13) . . ?
C4 C9 C8 121.25(13) . . ?
C12 N11 C16 112.52(11) . . ?
C12 N11 Cu 118.37(9) . . ?
C16 N11 Cu 129.03(9) . . ?
N11 C12 N13 128.58(12) . . ?
N11 C12 N3 114.74(11) . . ?
N13 C12 N3 116.67(11) . . ?
C12 N13 C14 112.26(11) . . ?
O1 C14 N15 113.95(12) . . ?
O1 C14 N13 119.55(12) . . ?
N15 C14 N13 126.49(12) . . ?
C16 N15 C14 114.05(11) . . ?
O2 C16 N15 121.16(12) . . ?
O2 C16 N11 112.76(11) . . ?
N15 C16 N11 126.07(12) . . ?
C14 O1 C17 117.74(11) . . ?
C16 O2 C18 117.72(10) . . ?
C31 P2 C37 105.34(7) . . ?
C31 P2 C34 102.63(7) . . ?
C37 P2 C34 104.87(7) . . ?
C31 P2 Cu 114.68(5) . . ?
C37 P2 Cu 118.30(5) . . ?
C34 P2 Cu 109.49(5) . . ?
C32 C31 C33 110.63(13) . . ?
C32 C31 P2 111.23(11) . . ?
C33 C31 P2 111.06(10) . . ?
C35 C34 C36 109.37(13) . . ?
C35 C34 P2 112.34(10) . . ?
C36 C34 P2 116.34(10) . . ?
C38 C37 C39 109.73(13) . . ?
C38 C37 P2 111.86(10) . . ?
C39 C37 P2 116.21(11) . . ?
C27 P1 C21 103.55(7) . . ?
C27 P1 C24 104.64(6) . . ?
C21 P1 C24 106.21(7) . . ?
C27 P1 Cu 117.37(5) . . ?
C21 P1 Cu 110.39(5) . . ?
C24 P1 Cu 113.65(5) . . ?
C23 C21 C22 110.26(12) . . ?
C23 C21 P1 117.66(11) . . ?
C22 C21 P1 109.59(10) . . ?
C25 C24 C26 110.15(12) . . ?
C25 C24 P1 116.59(10) . . ?
C26 C24 P1 110.91(10) . . ?
C29 C27 C28 109.96(13) . . ?
C29 C27 P1 111.92(10) . . ?
C28 C27 P1 111.33(10) . . ?
F4 B F3 110.64(14) . . ?
F4 B F1 109.85(15) . . ?
F3 B F1 108.94(13) . . ?
F4 B F2 108.71(13) . . ?
F3 B F2 109.99(14) . . ?
F1 B F2 108.69(13) . . ?

_refine_diff_density_max         0.728
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.055

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_OMe-trz-btz
_database_code_depnum_ccdc_archive 'CCDC 2111460'
loop_
_audit_author_name
_audit_author_address
'Jesus Castro'
;Univ of Vigo
Spain
;
_audit_update_record             
;
2021-09-23 deposited with the CCDC.	2022-09-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C11 H10 N6 O2'

_chemical_formula_sum            'C11 H10 N6 O2'
_chemical_formula_weight         258.25

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.3117(9)
_cell_length_b                   10.6121(6)
_cell_length_c                   15.8829(10)
_cell_angle_alpha                90
_cell_angle_beta                 113.323(2)
_cell_angle_gamma                90
_cell_volume                     2215.1(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9528
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      28.29

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_F_000             1072
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.255
_exptl_crystal_size_mid          0.155
_exptl_crystal_size_min          0.094
_exptl_absorpt_coefficient_mu    0.114
_shelx_estimated_absorpt_T_min   0.972
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7145
_exptl_absorpt_correction_T_max  0.7376
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Incoatec high brillance I\muS microsource'
_diffrn_radiation_monochromator  'Incoatec HeliosTM multilayer optics'
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            55418
_diffrn_reflns_av_unetI/netI     0.0179
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.467
_diffrn_reflns_theta_max         28.301
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5496
_reflns_number_gt                4781
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0523P)²+0.6516P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0048(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5496
_refine_ls_number_parameters     349
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0348
_refine_ls_wR_factor_ref         0.0978
_refine_ls_wR_factor_gt          0.0935
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
N111 N 0.89615(6) 0.59483(8) 0.56993(6) 0.01507(18) Uani 1 1 d . . . . .
C112 C 0.87914(7) 0.65245(9) 0.63620(7) 0.01323(19) Uani 1 1 d . . . . .
N113 N 0.86705(6) 0.60135(8) 0.70823(6) 0.01463(18) Uani 1 1 d . . . . .
C114 C 0.87694(7) 0.47633(9) 0.71094(7) 0.0139(2) Uani 1 1 d . . . . .
N115 N 0.89676(6) 0.40423(8) 0.65106(6) 0.01476(18) Uani 1 1 d . . . . .
C116 C 0.90552(7) 0.46928(10) 0.58291(7) 0.0142(2) Uani 1 1 d . . . . .
O111 O 0.92532(6) 0.40916(7) 0.51902(5) 0.01714(16) Uani 1 1 d . . . . .
C117 C 0.94062(8) 0.27411(10) 0.52920(7) 0.0182(2) Uani 1 1 d . . . . .
H11A H 0.988956 0.254917 0.591645 0.027 Uiso 1 1 calc R U . . .
H11B H 0.967710 0.243483 0.485148 0.027 Uiso 1 1 calc R U . . .
H11C H 0.875531 0.232587 0.517697 0.027 Uiso 1 1 calc R U . . .
O112 O 0.86668(6) 0.41216(7) 0.77855(5) 0.01811(17) Uani 1 1 d . . . . .
C118 C 0.84494(9) 0.48401(11) 0.84633(8) 0.0222(2) Uani 1 1 d . . . . .
H11D H 0.902023 0.540612 0.878770 0.033 Uiso 1 1 calc R U . . .
H11E H 0.835154 0.426247 0.890297 0.033 Uiso 1 1 calc R U . . .
H11F H 0.782941 0.533732 0.815740 0.033 Uiso 1 1 calc R U . . .
N11 N 0.87357(6) 0.78449(8) 0.63318(6) 0.01393(18) Uani 1 1 d . . . . .
N12 N 0.89256(7) 0.85106(8) 0.56644(6) 0.01676(18) Uani 1 1 d . . . . .
N13 N 0.89088(7) 0.96974(8) 0.58302(6) 0.01755(19) Uani 1 1 d . . . . .
C14 C 0.87150(7) 0.98537(9) 0.66143(7) 0.0145(2) Uani 1 1 d . . . . .
C15 C 0.86549(8) 1.09690(10) 0.70655(7) 0.0170(2) Uani 1 1 d . . . . .
H15 H 0.873812 1.177340 0.684187 0.020 Uiso 1 1 calc R U . . .
C16 C 0.84692(8) 1.08392(10) 0.78492(7) 0.0188(2) Uani 1 1 d . . . . .
H16 H 0.843262 1.157071 0.817951 0.023 Uiso 1 1 calc R U . . .
C17 C 0.83323(8) 0.96412(10) 0.81713(7) 0.0181(2) Uani 1 1 d . . . . .
H17 H 0.819614 0.959216 0.870920 0.022 Uiso 1 1 calc R U . . .
C18 C 0.83892(7) 0.85390(10) 0.77318(7) 0.0151(2) Uani 1 1 d . . . . .
H18 H 0.829247 0.773645 0.794992 0.018 Uiso 1 1 calc R U . . .
C19 C 0.85980(7) 0.86724(9) 0.69459(7) 0.01323(19) Uani 1 1 d . . . . .
N211 N 0.59631(6) 0.67719(8) 0.66851(6) 0.01537(18) Uani 1 1 d . . . . .
C212 C 0.61649(7) 0.62064(9) 0.60368(7) 0.01382(19) Uani 1 1 d . . . . .
N213 N 0.63321(6) 0.67270(8) 0.53426(6) 0.01411(17) Uani 1 1 d . . . . .
C214 C 0.62807(7) 0.79819(9) 0.53453(7) 0.01327(19) Uani 1 1 d . . . . .
N215 N 0.60727(6) 0.86962(8) 0.59411(6) 0.01388(17) Uani 1 1 d . . . . .
C216 C 0.59092(7) 0.80342(10) 0.65801(7) 0.0146(2) Uani 1 1 d . . . . .
O211 O 0.56611(6) 0.86276(7) 0.71944(5) 0.01751(16) Uani 1 1 d . . . . .
C217 C 0.55405(8) 0.99862(10) 0.71021(7) 0.0184(2) Uani 1 1 d . . . . .
H21A H 0.620477 1.037883 0.724021 0.028 Uiso 1 1 calc R U . . .
H21B H 0.525565 1.030054 0.753068 0.028 Uiso 1 1 calc R U . . .
H21C H 0.507965 1.019596 0.647334 0.028 Uiso 1 1 calc R U . . .
O212 O 0.64466(6) 0.86306(7) 0.47049(5) 0.01604(16) Uani 1 1 d . . . . .
C218 C 0.65868(9) 0.79122(10) 0.39879(7) 0.0201(2) Uani 1 1 d . . . . .
H21D H 0.722511 0.743742 0.424941 0.030 Uiso 1 1 calc R U . . .
H21E H 0.661285 0.848776 0.351516 0.030 Uiso 1 1 calc R U . . .
H21F H 0.601734 0.732545 0.371420 0.030 Uiso 1 1 calc R U . . .
N21 N 0.62099(6) 0.48826(8) 0.60540(6) 0.01512(18) Uani 1 1 d . . . . .
N22 N 0.60666(7) 0.42149(9) 0.67466(6) 0.01925(19) Uani 1 1 d . . . . .
N23 N 0.61297(7) 0.30299(9) 0.66029(7) 0.0206(2) Uani 1 1 d . . . . .
C24 C 0.63132(8) 0.28747(10) 0.58126(7) 0.0167(2) Uani 1 1 d . . . . .
C25 C 0.64231(8) 0.17590(10) 0.53895(8) 0.0187(2) Uani 1 1 d . . . . .
H25 H 0.638167 0.095544 0.563609 0.022 Uiso 1 1 calc R U . . .
C26 C 0.65942(8) 0.18825(10) 0.45980(8) 0.0189(2) Uani 1 1 d . . . . .
H26 H 0.667678 0.114772 0.429267 0.023 Uiso 1 1 calc R U . . .
C27 C 0.66493(8) 0.30798(10) 0.42324(7) 0.0187(2) Uani 1 1 d . . . . .
H27 H 0.676673 0.312638 0.368493 0.022 Uiso 1 1 calc R U . . .
C28 C 0.65380(8) 0.41893(10) 0.46435(7) 0.0163(2) Uani 1 1 d . . . . .
H28 H 0.657621 0.499215 0.439443 0.020 Uiso 1 1 calc R U . . .
C29 C 0.63660(7) 0.40572(9) 0.54476(7) 0.0147(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
N111 C112 1.3205(13) . ?
N111 C116 1.3467(13) . ?
C112 N113 1.3377(13) . ?
C112 N11 1.4032(13) . ?
N113 C114 1.3332(13) . ?
C114 O112 1.3277(12) . ?
C114 N115 1.3357(13) . ?
N115 C116 1.3310(13) . ?
C116 O111 1.3208(12) . ?
O111 C117 1.4492(12) . ?
O112 C118 1.4501(12) . ?
N11 C19 1.3833(12) . ?
N11 N12 1.3874(11) . ?
N12 N13 1.2888(13) . ?
N13 C14 1.3887(13) . ?
C14 C19 1.3954(14) . ?
C14 C15 1.4037(14) . ?
C15 C16 1.3788(15) . ?
C16 C17 1.4127(15) . ?
C17 C18 1.3809(14) . ?
C18 C19 1.4010(14) . ?
N211 C212 1.3188(13) . ?
N211 C216 1.3483(13) . ?
C212 N213 1.3369(13) . ?
C212 N21 1.4061(13) . ?
N213 C214 1.3339(13) . ?
C214 O212 1.3252(12) . ?
C214 N215 1.3347(13) . ?
N215 C216 1.3292(13) . ?
C216 O211 1.3223(12) . ?
O211 C217 1.4526(12) . ?
O212 C218 1.4489(12) . ?
N21 C29 1.3839(13) . ?
N21 N22 1.3902(12) . ?
N22 N23 1.2876(13) . ?
N23 C24 1.3902(14) . ?
C24 C29 1.3968(14) . ?
C24 C25 1.4007(15) . ?
C25 C26 1.3789(16) . ?
C26 C27 1.4121(15) . ?
C27 C28 1.3857(14) . ?
C28 C29 1.4002(14) . ?

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
C112 N111 C116 112.01(9) . . ?
N111 C112 N113 128.39(9) . . ?
N111 C112 N11 117.45(9) . . ?
N113 C112 N11 114.15(9) . . ?
C114 N113 C112 112.53(9) . . ?
O112 C114 N113 119.50(9) . . ?
O112 C114 N115 113.87(9) . . ?
N113 C114 N115 126.64(9) . . ?
C116 N115 C114 113.39(9) . . ?
O111 C116 N115 119.48(9) . . ?
O111 C116 N111 113.52(9) . . ?
N115 C116 N111 127.00(9) . . ?
C116 O111 C117 117.45(8) . . ?
C114 O112 C118 117.10(8) . . ?
C19 N11 N12 109.95(8) . . ?
C19 N11 C112 129.19(9) . . ?
N12 N11 C112 120.59(8) . . ?
N13 N12 N11 108.44(8) . . ?
N12 N13 C14 109.06(8) . . ?
N13 C14 C19 109.12(9) . . ?
N13 C14 C15 129.26(10) . . ?
C19 C14 C15 121.60(10) . . ?
C16 C15 C14 116.70(10) . . ?
C15 C16 C17 121.39(10) . . ?
C18 C17 C16 122.33(10) . . ?
C17 C18 C19 116.16(9) . . ?
N11 C19 C14 103.43(8) . . ?
N11 C19 C18 134.77(9) . . ?
C14 C19 C18 121.80(9) . . ?
C212 N211 C216 112.03(9) . . ?
N211 C212 N213 128.46(10) . . ?
N211 C212 N21 117.51(9) . . ?
N213 C212 N21 114.03(9) . . ?
C214 N213 C212 112.45(9) . . ?
O212 C214 N213 119.29(9) . . ?
O212 C214 N215 114.03(9) . . ?
N213 C214 N215 126.68(9) . . ?
C216 N215 C214 113.41(9) . . ?
O211 C216 N215 119.44(9) . . ?
O211 C216 N211 113.63(9) . . ?
N215 C216 N211 126.92(9) . . ?
C216 O211 C217 117.02(8) . . ?
C214 O212 C218 116.91(8) . . ?
C29 N21 N22 110.07(8) . . ?
C29 N21 C212 129.61(9) . . ?
N22 N21 C212 120.31(8) . . ?
N23 N22 N21 108.35(8) . . ?
N22 N23 C24 109.11(9) . . ?
N23 C24 C29 109.20(9) . . ?
N23 C24 C25 129.09(10) . . ?
C29 C24 C25 121.70(10) . . ?
C26 C25 C24 116.83(10) . . ?
C25 C26 C27 121.29(10) . . ?
C28 C27 C26 122.36(10) . . ?
C27 C28 C29 116.06(10) . . ?
N21 C29 C24 103.27(9) . . ?
N21 C29 C28 134.96(9) . . ?
C24 C29 C28 121.77(10) . . ?

_refine_diff_density_max         0.393
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.049

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Cupymbtzdppe_dim_sq
_database_code_depnum_ccdc_archive 'CCDC 2100423'
loop_
_audit_author_name
_audit_author_address
'Jesus Castro'
;Univ of Vigo
Spain
;
_audit_update_record             
;
2021-07-30 deposited with the CCDC.	2022-09-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C72 H62 Cu2 N10 P4, 2(B F4)'

_chemical_formula_sum            'C72 H62 B2 Cu2 F8 N10 P4'
_chemical_formula_weight         1491.89

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'
P P 0.1023 0.0942 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 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'

_cell_length_a                   12.8974(8)
_cell_length_b                   13.1088(8)
_cell_length_c                   13.3025(7)
_cell_angle_alpha                111.144(2)
_cell_angle_beta                 99.259(2)
_cell_angle_gamma                109.024(2)
_cell_volume                     1881.56(19)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9976
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      28.31

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_F_000             764
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.173
_exptl_crystal_size_mid          0.121
_exptl_crystal_size_min          0.063
_exptl_absorpt_coefficient_mu    0.717
_shelx_estimated_absorpt_T_min   0.886
_shelx_estimated_absorpt_T_max   0.956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7013
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Incoatec high brillance I\muS microsource'
_diffrn_radiation_monochromator  'Incoatec HeliosTM multilayer optics'
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            86819
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.042
_diffrn_reflns_theta_max         28.328
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9358
_reflns_number_gt                7986
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1488P)²+7.7724P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9358
_refine_ls_number_parameters     465
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.0962
_refine_ls_R_factor_gt           0.0858
_refine_ls_wR_factor_ref         0.2572
_refine_ls_wR_factor_gt          0.2467
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Cu Cu 0.33268(4) 0.29647(4) 0.29120(4) 0.02263(16) Uani 1 1 d . . . . .
N11 N 0.3996(3) 0.2737(3) 0.0892(3) 0.0291(7) Uani 1 1 d . . . . .
N12 N 0.4356(3) 0.3546(3) 0.2011(3) 0.0268(7) Uani 1 1 d . . . . .
N13 N 0.5266(4) 0.4489(4) 0.2215(4) 0.0349(8) Uani 1 1 d . . . . .
C14 C 0.4705(5) 0.3193(5) 0.0351(4) 0.0413(11) Uani 1 1 d . . . . .
C15 C 0.4736(7) 0.2784(6) -0.0775(5) 0.0603(17) Uani 1 1 d . . . . .
H15 H 0.419905 0.201750 -0.135866 0.072 Uiso 1 1 calc R U . . .
C16 C 0.5581(9) 0.3553(8) -0.0975(7) 0.084(3) Uani 1 1 d . . . . .
H16 H 0.562593 0.331301 -0.172543 0.101 Uiso 1 1 calc R U . . .
C17 C 0.6392(9) 0.4689(7) -0.0124(8) 0.083(3) Uani 1 1 d . . . . .
H17 H 0.695664 0.519348 -0.031775 0.100 Uiso 1 1 calc R U . . .
C18 C 0.6384(7) 0.5083(6) 0.0979(6) 0.0615(19) Uani 1 1 d . . . . .
H18 H 0.694466 0.583748 0.156150 0.074 Uiso 1 1 calc R U . . .
C19 C 0.5510(5) 0.4317(5) 0.1203(5) 0.0438(12) Uani 1 1 d . . . . .
N1 N 0.2507(3) 0.1539(3) 0.1280(3) 0.0255(7) Uani 1 1 d . . . . .
C2 C 0.1583(4) 0.0483(4) 0.0917(4) 0.0306(9) Uani 1 1 d . . . . .
H2 H 0.117304 0.035301 0.142421 0.037 Uiso 1 1 calc R U . . .
C3 C 0.1222(4) -0.0416(4) -0.0185(4) 0.0400(11) Uani 1 1 d . . . . .
H3 H 0.056279 -0.115094 -0.044518 0.048 Uiso 1 1 calc R U . . .
C4 C 0.1846(4) -0.0206(5) -0.0881(4) 0.0416(12) Uani 1 1 d . . . . .
H4 H 0.161226 -0.081631 -0.163515 0.050 Uiso 1 1 calc R U . . .
N5 N 0.2777(4) 0.0824(4) -0.0548(3) 0.0368(9) Uani 1 1 d . . . . .
C6 C 0.3029(4) 0.1629(4) 0.0508(4) 0.0272(8) Uani 1 1 d . . . . .
P1 P 0.57831(9) 0.75304(9) 0.58602(8) 0.0228(2) Uani 1 1 d . . . . .
C11 C 0.4627(3) 0.6224(3) 0.4617(3) 0.0239(7) Uani 1 1 d . . . . .
H11A H 0.432742 0.649673 0.407661 0.029 Uiso 1 1 calc R U . . .
H11B H 0.494793 0.565909 0.422653 0.029 Uiso 1 1 calc R U . . .
C12 C 0.3633(4) 0.5569(4) 0.4962(3) 0.0252(8) Uani 1 1 d . . . . .
H12A H 0.327563 0.611246 0.531020 0.030 Uiso 1 1 calc R U . . .
H12B H 0.393241 0.532555 0.552998 0.030 Uiso 1 1 calc R U . . .
P2 P 0.25507(9) 0.42336(9) 0.37006(8) 0.0219(2) Uani 1 1 d . . . . .
C21 C 0.6746(4) 0.8289(4) 0.5246(4) 0.0256(8) Uani 1 1 d . . . . .
C22 C 0.6684(4) 0.7754(4) 0.4110(4) 0.0375(11) Uani 1 1 d . . . . .
H22 H 0.607309 0.699256 0.360449 0.045 Uiso 1 1 calc R U . . .
C23 C 0.7519(5) 0.8334(5) 0.3707(5) 0.0478(14) Uani 1 1 d . . . . .
H23 H 0.746307 0.797345 0.292850 0.057 Uiso 1 1 calc R U . . .
C24 C 0.8420(4) 0.9428(5) 0.4444(5) 0.0396(11) Uani 1 1 d . . . . .
H24 H 0.900126 0.980686 0.417852 0.047 Uiso 1 1 calc R U . . .
C25 C 0.8479(4) 0.9971(4) 0.5564(4) 0.0360(10) Uani 1 1 d . . . . .
H25 H 0.908931 1.073526 0.606328 0.043 Uiso 1 1 calc R U . . .
C26 C 0.7649(4) 0.9408(4) 0.5972(4) 0.0317(9) Uani 1 1 d . . . . .
H26 H 0.769876 0.978820 0.674690 0.038 Uiso 1 1 calc R U . . .
C31 C 0.4995(3) 0.8447(3) 0.6335(3) 0.0233(7) Uani 1 1 d . . . . .
C32 C 0.4710(5) 0.8560(5) 0.7324(4) 0.0372(11) Uani 1 1 d . . . . .
H32 H 0.499879 0.823951 0.778343 0.045 Uiso 1 1 calc R U . . .
C33 C 0.3999(5) 0.9145(5) 0.7642(4) 0.0420(12) Uani 1 1 d . . . . .
H33 H 0.380361 0.922169 0.831633 0.050 Uiso 1 1 calc R U . . .
C34 C 0.3581(4) 0.9610(4) 0.6973(4) 0.0331(9) Uani 1 1 d . . . . .
H34 H 0.308968 0.999704 0.718501 0.040 Uiso 1 1 calc R U . . .
C35 C 0.3871(4) 0.9518(4) 0.5999(4) 0.0302(9) Uani 1 1 d . . . . .
H35 H 0.358969 0.985229 0.555045 0.036 Uiso 1 1 calc R U . . .
C36 C 0.4579(4) 0.8933(4) 0.5675(4) 0.0270(8) Uani 1 1 d . . . . .
H36 H 0.477728 0.886739 0.500322 0.032 Uiso 1 1 calc R U . . .
C41 C 0.1985(3) 0.4883(4) 0.2869(4) 0.0232(7) Uani 1 1 d . . . . .
C42 C 0.1617(4) 0.4264(4) 0.1698(4) 0.0349(10) Uani 1 1 d . . . . .
H42 H 0.167542 0.352140 0.134801 0.042 Uiso 1 1 calc R U . . .
C43 C 0.1164(6) 0.4717(6) 0.1029(5) 0.0527(15) Uani 1 1 d . . . . .
H43 H 0.090596 0.428020 0.022484 0.063 Uiso 1 1 calc R U . . .
C44 C 0.1087(6) 0.5800(6) 0.1530(5) 0.0532(15) Uani 1 1 d . . . . .
H44 H 0.077815 0.610988 0.107097 0.064 Uiso 1 1 calc R U . . .
C45 C 0.1454(6) 0.6428(5) 0.2684(5) 0.0491(14) Uani 1 1 d . . . . .
H45 H 0.140691 0.717745 0.302567 0.059 Uiso 1 1 calc R U . . .
C46 C 0.1898(5) 0.5977(5) 0.3364(4) 0.0403(11) Uani 1 1 d . . . . .
H46 H 0.214221 0.641523 0.416801 0.048 Uiso 1 1 calc R U . . .
C51 C 0.1257(5) 0.3620(6) 0.4144(5) 0.032(5) Uani 0.561(8) 1 d G U P A 1
C52 C 0.0144(5) 0.3371(5) 0.3553(5) 0.0333(18) Uani 0.561(8) 1 d G . P A 1
H52 H 0.002000 0.356916 0.293694 0.040 Uiso 0.561(8) 1 calc R U P A 1
C53 C -0.0789(5) 0.2833(6) 0.3864(5) 0.039(2) Uani 0.561(8) 1 d G . P A 1
H53 H -0.154986 0.266344 0.346033 0.046 Uiso 0.561(8) 1 calc R U P A 1
C54 C -0.0608(6) 0.2544(6) 0.4766(6) 0.039(3) Uani 0.561(8) 1 d G U P A 1
H54 H -0.124552 0.217631 0.497814 0.046 Uiso 0.561(8) 1 calc R U P A 1
C55 C 0.0505(6) 0.2793(6) 0.5356(6) 0.042(2) Uani 0.561(8) 1 d G U P A 1
H55 H 0.062877 0.259472 0.597241 0.050 Uiso 0.561(8) 1 calc R U P A 1
C56 C 0.1438(5) 0.3331(6) 0.5045(5) 0.037(2) Uani 0.561(8) 1 d G . P A 1
H56 H 0.219866 0.350047 0.544904 0.045 Uiso 0.561(8) 1 calc R U P A 1
C61 C 0.1517(19) 0.3649(11) 0.4290(14) 0.023(3) Uani 0.439(8) 1 d . U P A 2
C64 C -0.0206(14) 0.2582(14) 0.5081(15) 0.039(4) Uani 0.439(8) 1 d . U P A 2
H64 H -0.080207 0.221700 0.533922 0.047 Uiso 0.439(8) 1 calc R U P A 2
C62 C 0.0775(5) 0.2459(5) 0.3679(5) 0.027(2) Uani 0.439(8) 1 d G . P A 2
H62 H 0.087179 0.198450 0.299814 0.032 Uiso 0.439(8) 1 calc R U P A 2
C63 C 0.1450(11) 0.4290(10) 0.5377(10) 0.041(3) Uani 0.439(8) 1 d . . P A 2
H63 H 0.201089 0.508983 0.585239 0.049 Uiso 0.439(8) 1 calc R U P A 2
C65 C 0.0579(12) 0.3766(11) 0.5749(11) 0.048(3) Uani 0.439(8) 1 d . . P A 2
H65 H 0.051742 0.421562 0.646143 0.057 Uiso 0.439(8) 1 calc R U P A 2
C66 C -0.0128(9) 0.1929(9) 0.4046(9) 0.034(2) Uani 0.439(8) 1 d . . P A 2
H66 H -0.068185 0.112418 0.358085 0.041 Uiso 0.439(8) 1 calc R U P A 2
B1 B 0.0632(5) 0.1827(5) -0.1508(5) 0.0385(12) Uani 1 1 d D . . . .
F1 F 0.0478(5) 0.0674(4) -0.2182(4) 0.0913(9) Uani 1 1 d D . . . .
F2 F 0.0853(5) 0.2504(4) -0.2131(4) 0.0913(9) Uani 1 1 d D . . . .
F3 F -0.0447(5) 0.1830(4) -0.1455(4) 0.0913(9) Uani 1 1 d D . . . .
F4 F 0.1538(5) 0.2396(4) -0.0572(4) 0.0913(9) Uani 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Cu N12 2.072(4) . ?
Cu N1 2.090(3) . ?
Cu P2 2.2435(11) . ?
Cu P1 2.2480(11) 2_666 ?
N11 N12 1.369(5) . ?
N11 C14 1.371(7) . ?
N11 C6 1.416(6) . ?
N12 N13 1.300(5) . ?
N13 C19 1.387(7) . ?
C14 C19 1.397(8) . ?
C14 C15 1.409(7) . ?
C15 C16 1.358(11) . ?
C16 C17 1.407(12) . ?
C17 C18 1.372(10) . ?
C18 C19 1.398(8) . ?
N1 C6 1.335(6) . ?
N1 C2 1.351(6) . ?
C2 C3 1.390(6) . ?
C3 C4 1.364(8) . ?
C4 N5 1.342(7) . ?
N5 C6 1.324(5) . ?
P1 C21 1.819(5) . ?
P1 C31 1.826(4) . ?
P1 C11 1.841(4) . ?
C11 C12 1.533(6) . ?
C12 P2 1.834(4) . ?
P2 C61 1.757(14) . ?
P2 C41 1.818(4) . ?
P2 C51 1.887(6) . ?
C21 C26 1.393(6) . ?
C21 C22 1.394(6) . ?
C22 C23 1.403(8) . ?
C23 C24 1.378(7) . ?
C24 C25 1.377(8) . ?
C25 C26 1.395(7) . ?
C31 C32 1.392(6) . ?
C31 C36 1.393(6) . ?
C32 C33 1.399(7) . ?
C33 C34 1.380(7) . ?
C34 C35 1.380(7) . ?
C35 C36 1.397(6) . ?
C41 C42 1.382(6) . ?
C41 C46 1.397(6) . ?
C42 C43 1.389(7) . ?
C43 C44 1.378(8) . ?
C44 C45 1.363(8) . ?
C45 C46 1.390(7) . ?
C51 C52 1.390(4) . ?
C51 C56 1.390(4) . ?
C52 C53 1.390(4) . ?
C53 C54 1.390(4) . ?
C54 C55 1.390(4) . ?
C55 C56 1.390(4) . ?
C61 C62 1.368(17) . ?
C61 C63 1.419(17) . ?
C64 C66 1.373(19) . ?
C64 C65 1.38(2) . ?
C62 C66 1.407(12) . ?
C63 C65 1.379(16) . ?
B1 F4 1.329(7) . ?
B1 F1 1.377(6) . ?
B1 F3 1.407(7) . ?
B1 F2 1.412(7) . ?

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
N12 Cu N1 78.10(14) . . ?
N12 Cu P2 112.48(10) . . ?
N1 Cu P2 122.57(10) . . ?
N12 Cu P1 112.58(11) . 2_666 ?
N1 Cu P1 112.51(10) . 2_666 ?
P2 Cu P1 113.54(4) . 2_666 ?
N12 N11 C14 109.6(4) . . ?
N12 N11 C6 118.2(4) . . ?
C14 N11 C6 132.2(4) . . ?
N13 N12 N11 109.7(4) . . ?
N13 N12 Cu 137.2(3) . . ?
N11 N12 Cu 113.1(3) . . ?
N12 N13 C19 107.7(4) . . ?
N11 C14 C19 104.0(4) . . ?
N11 C14 C15 134.5(5) . . ?
C19 C14 C15 121.4(5) . . ?
C16 C15 C14 115.9(6) . . ?
C15 C16 C17 123.2(6) . . ?
C18 C17 C16 121.3(7) . . ?
C17 C18 C19 116.7(7) . . ?
N13 C19 C14 109.1(5) . . ?
N13 C19 C18 129.4(5) . . ?
C14 C19 C18 121.5(5) . . ?
C6 N1 C2 114.8(4) . . ?
C6 N1 Cu 115.7(3) . . ?
C2 N1 Cu 129.2(3) . . ?
N1 C2 C3 121.1(5) . . ?
C4 C3 C2 117.8(5) . . ?
N5 C4 C3 122.8(4) . . ?
C6 N5 C4 114.4(4) . . ?
N5 C6 N1 129.0(4) . . ?
N5 C6 N11 116.4(4) . . ?
N1 C6 N11 114.6(4) . . ?
C21 P1 C31 105.24(19) . . ?
C21 P1 C11 103.90(19) . . ?
C31 P1 C11 99.99(18) . . ?
C21 P1 Cu 113.29(13) . 2_666 ?
C31 P1 Cu 119.01(14) . 2_666 ?
C11 P1 Cu 113.59(13) . 2_666 ?
C12 C11 P1 111.4(3) . . ?
C11 C12 P2 109.2(3) . . ?
C61 P2 C41 109.2(8) . . ?
C61 P2 C12 101.2(6) . . ?
C41 P2 C12 102.61(18) . . ?
C41 P2 C51 99.7(2) . . ?
C12 P2 C51 106.7(2) . . ?
C61 P2 Cu 112.8(5) . . ?
C41 P2 Cu 118.52(13) . . ?
C12 P2 Cu 110.69(14) . . ?
C51 P2 Cu 117.0(2) . . ?
C26 C21 C22 118.9(4) . . ?
C26 C21 P1 118.0(3) . . ?
C22 C21 P1 122.9(3) . . ?
C21 C22 C23 120.4(4) . . ?
C24 C23 C22 119.9(5) . . ?
C25 C24 C23 120.1(5) . . ?
C24 C25 C26 120.5(4) . . ?
C21 C26 C25 120.2(4) . . ?
C32 C31 C36 119.6(4) . . ?
C32 C31 P1 118.8(3) . . ?
C36 C31 P1 121.4(3) . . ?
C31 C32 C33 120.0(4) . . ?
C34 C33 C32 119.8(5) . . ?
C33 C34 C35 120.6(4) . . ?
C34 C35 C36 119.9(4) . . ?
C31 C36 C35 120.0(4) . . ?
C42 C41 C46 118.6(4) . . ?
C42 C41 P2 118.6(3) . . ?
C46 C41 P2 122.8(3) . . ?
C41 C42 C43 120.6(5) . . ?
C44 C43 C42 120.1(5) . . ?
C45 C44 C43 120.1(5) . . ?
C44 C45 C46 120.5(5) . . ?
C45 C46 C41 120.2(5) . . ?
C52 C51 C56 120.0 . . ?
C52 C51 P2 122.5(3) . . ?
C56 C51 P2 117.4(3) . . ?
C53 C52 C51 120.0 . . ?
C52 C53 C54 120.0 . . ?
C53 C54 C55 120.0 . . ?
C56 C55 C54 120.0 . . ?
C55 C56 C51 120.0 . . ?
C62 C61 C63 118.2(12) . . ?
C62 C61 P2 116.7(9) . . ?
C63 C61 P2 125.0(11) . . ?
C66 C64 C65 120.5(12) . . ?
C61 C62 C66 120.8(9) . . ?
C65 C63 C61 120.7(11) . . ?
C63 C65 C64 119.7(11) . . ?
C64 C66 C62 119.7(10) . . ?
F4 B1 F1 113.3(5) . . ?
F4 B1 F3 120.7(5) . . ?
F1 B1 F3 109.2(5) . . ?
F4 B1 F2 106.1(5) . . ?
F1 B1 F2 108.2(5) . . ?
F3 B1 F2 97.5(5) . . ?

_refine_diff_density_max         4.207
_refine_diff_density_min         -2.328
_refine_diff_density_rms         0.154



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_OPh-trz_btz_tw
_database_code_depnum_ccdc_archive 'CCDC 2111461'
loop_
_audit_author_name
_audit_author_address
'Jesus Castro'
;Univ of Vigo
Spain
;
_audit_update_record             
;
2021-09-23 deposited with the CCDC.	2022-09-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H14 N6 O2'

_chemical_formula_sum            'C21 H14 N6 O2'
_chemical_formula_weight         382.38

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'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 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'

_cell_length_a                   6.7497(7)
_cell_length_b                   10.5961(10)
_cell_length_c                   12.9511(13)
_cell_angle_alpha                74.696(4)
_cell_angle_beta                 82.773(4)
_cell_angle_gamma                81.119(4)
_cell_volume                     879.19(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9085
_cell_measurement_theta_min      2.89
_cell_measurement_theta_max      26.44

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_F_000             396
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.139
_exptl_crystal_size_mid          0.054
_exptl_crystal_size_min          0.014
_exptl_absorpt_coefficient_mu    0.098
_shelx_estimated_absorpt_T_min   0.986
_shelx_estimated_absorpt_T_max   0.999
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5587
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Incoatec high brillance I\muS microsource'
_diffrn_radiation_monochromator  'Incoatec HeliosTM multilayer optics'
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3627
_diffrn_reflns_av_unetI/netI     0.0478
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.009
_diffrn_reflns_theta_max         26.501
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3627
_reflns_number_gt                3209
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component perfect twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0357P)²+3.2070P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3627
_refine_ls_number_parameters     262
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0997
_refine_ls_R_factor_gt           0.0882
_refine_ls_wR_factor_ref         0.2223
_refine_ls_wR_factor_gt          0.2144
_refine_ls_goodness_of_fit_ref   1.190
_refine_ls_restrained_S_all      1.190
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
N11 N 0.7157(6) 0.0272(3) 0.0871(3) 0.0129(8) Uani 1 1 d . . . . .
N12 N 0.6811(6) -0.0698(3) 0.1808(3) 0.0158(8) Uani 1 1 d . . . . .
N13 N 0.6930(6) -0.1812(3) 0.1574(3) 0.0172(8) Uani 1 1 d . . . . .
C14 C 0.7366(7) -0.1615(4) 0.0466(3) 0.0137(9) Uani 1 1 d . . . . .
C18 C 0.7976(7) 0.0204(4) -0.1109(3) 0.0142(9) Uani 1 1 d . . . . .
H18 H 0.809836 0.110948 -0.142367 0.017 Uiso 1 1 calc R U . . .
C15 C 0.7637(8) -0.2548(4) -0.0162(4) 0.0192(10) Uani 1 1 d . . . . .
H15 H 0.752904 -0.345439 0.015382 0.023 Uiso 1 1 calc R U . . .
C16 C 0.8061(8) -0.2082(4) -0.1241(4) 0.0187(10) Uani 1 1 d . . . . .
H16 H 0.824236 -0.267641 -0.169048 0.022 Uiso 1 1 calc R U . . .
C17 C 0.8238(7) -0.0728(4) -0.1708(4) 0.0170(9) Uani 1 1 d . . . . .
H17 H 0.854913 -0.044768 -0.246287 0.020 Uiso 1 1 calc R U . . .
C19 C 0.7512(7) -0.0297(4) 0.0007(4) 0.0153(9) Uani 1 1 d . . . . .
C21 C 0.7100(7) 0.1583(4) 0.0911(4) 0.0155(9) Uani 1 1 d . . . . .
N22 N 0.6710(6) 0.1832(4) 0.1876(3) 0.0149(8) Uani 1 1 d . . . . .
C23 C 0.6697(7) 0.3111(4) 0.1809(4) 0.0155(9) Uani 1 1 d . . . . .
N24 N 0.7012(6) 0.4081(4) 0.0935(3) 0.0169(8) Uani 1 1 d . . . . .
C25 C 0.7387(7) 0.3649(4) 0.0043(3) 0.0155(9) Uani 1 1 d . . . . .
N26 N 0.7473(6) 0.2416(4) -0.0037(3) 0.0163(8) Uani 1 1 d . . . . .
O1 O 0.6324(6) 0.3542(3) 0.2709(2) 0.0210(8) Uani 1 1 d . . . . .
C31 C 0.6065(8) 0.2625(4) 0.3714(3) 0.0179(10) Uani 1 1 d . . . . .
C32 C 0.7716(8) 0.1855(5) 0.4175(4) 0.0233(11) Uani 1 1 d . . . . .
H32 H 0.901897 0.187957 0.380082 0.028 Uiso 1 1 calc R U . . .
C33 C 0.7431(9) 0.1045(5) 0.5198(4) 0.0269(12) Uani 1 1 d . . . . .
H33 H 0.855075 0.050227 0.552758 0.032 Uiso 1 1 calc R U . . .
C34 C 0.5540(8) 0.1017(5) 0.5744(4) 0.0233(11) Uani 1 1 d . . . . .
H34 H 0.535828 0.045055 0.644345 0.028 Uiso 1 1 calc R U . . .
C35 C 0.3911(9) 0.1815(5) 0.5270(4) 0.0268(11) Uani 1 1 d . . . . .
H35 H 0.260969 0.180557 0.564705 0.032 Uiso 1 1 calc R U . . .
C36 C 0.4173(8) 0.2634(5) 0.4241(4) 0.0237(11) Uani 1 1 d . . . . .
H36 H 0.306220 0.318860 0.391063 0.028 Uiso 1 1 calc R U . . .
O2 O 0.7742(5) 0.4610(3) -0.0839(2) 0.0180(7) Uani 1 1 d . . . . .
C41 C 0.8134(7) 0.4288(4) -0.1852(4) 0.0160(10) Uani 1 1 d . . . . .
C42 C 0.9997(8) 0.4500(4) -0.2380(4) 0.0202(10) Uani 1 1 d . . . . .
H42 H 1.096996 0.480118 -0.206359 0.024 Uiso 1 1 calc R U . . .
C43 C 1.0406(9) 0.4257(5) -0.3396(4) 0.0267(11) Uani 1 1 d . . . . .
H43 H 1.168069 0.438797 -0.378290 0.032 Uiso 1 1 calc R U . . .
C44 C 0.8962(9) 0.3825(5) -0.3845(4) 0.0271(12) Uani 1 1 d . . . . .
H44 H 0.925438 0.366171 -0.453883 0.033 Uiso 1 1 calc R U . . .
C45 C 0.7099(9) 0.3631(5) -0.3293(4) 0.0241(11) Uani 1 1 d . . . . .
H45 H 0.612001 0.332773 -0.360360 0.029 Uiso 1 1 calc R U . . .
C46 C 0.6663(8) 0.3879(4) -0.2285(4) 0.0207(10) Uani 1 1 d . . . . .
H46 H 0.537849 0.376992 -0.190316 0.025 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
N11 C19 1.385(5) . ?
N11 N12 1.389(5) . ?
N11 C21 1.398(5) . ?
N12 N13 1.283(5) . ?
N13 C14 1.394(6) . ?
C14 C19 1.380(6) . ?
C14 C15 1.414(6) . ?
C18 C17 1.387(6) . ?
C18 C19 1.414(6) . ?
C18 H18 0.9500 . ?
C15 C16 1.363(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.420(6) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C21 N26 1.329(6) . ?
C21 N22 1.331(6) . ?
N22 C23 1.334(5) . ?
C23 N24 1.332(6) . ?
C23 O1 1.343(5) . ?
N24 C25 1.334(6) . ?
C25 N26 1.330(6) . ?
C25 O2 1.339(5) . ?
O1 C31 1.413(5) . ?
C31 C36 1.370(7) . ?
C31 C32 1.376(7) . ?
C32 C33 1.384(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.380(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.382(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.392(7) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
O2 C41 1.424(5) . ?
C41 C42 1.374(7) . ?
C41 C46 1.375(7) . ?
C42 C43 1.393(7) . ?
C42 H42 0.9500 . ?
C43 C44 1.385(8) . ?
C43 H43 0.9500 . ?
C44 C45 1.383(8) . ?
C44 H44 0.9500 . ?
C45 C46 1.386(7) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?

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
C19 N11 N12 109.2(3) . . ?
C19 N11 C21 130.6(4) . . ?
N12 N11 C21 120.2(3) . . ?
N13 N12 N11 109.1(3) . . ?
N12 N13 C14 108.5(3) . . ?
C19 C14 N13 109.4(4) . . ?
C19 C14 C15 121.6(4) . . ?
N13 C14 C15 129.0(4) . . ?
C17 C18 C19 114.8(4) . . ?
C17 C18 H18 122.6 . . ?
C19 C18 H18 122.6 . . ?
C16 C15 C14 116.8(4) . . ?
C16 C15 H15 121.6 . . ?
C14 C15 H15 121.6 . . ?
C15 C16 C17 121.4(4) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 H16 119.3 . . ?
C18 C17 C16 122.8(4) . . ?
C18 C17 H17 118.6 . . ?
C16 C17 H17 118.6 . . ?
C14 C19 N11 103.9(4) . . ?
C14 C19 C18 122.6(4) . . ?
N11 C19 C18 133.5(4) . . ?
N26 C21 N22 128.7(4) . . ?
N26 C21 N11 114.5(4) . . ?
N22 C21 N11 116.7(4) . . ?
C21 N22 C23 111.1(4) . . ?
N24 C23 N22 128.4(4) . . ?
N24 C23 O1 112.4(4) . . ?
N22 C23 O1 119.2(4) . . ?
C23 N24 C25 112.2(4) . . ?
N26 C25 N24 127.4(4) . . ?
N26 C25 O2 119.7(4) . . ?
N24 C25 O2 112.9(4) . . ?
C21 N26 C25 112.2(4) . . ?
C23 O1 C31 119.5(3) . . ?
C36 C31 C32 122.3(4) . . ?
C36 C31 O1 117.6(4) . . ?
C32 C31 O1 119.8(4) . . ?
C31 C32 C33 118.3(5) . . ?
C31 C32 H32 120.8 . . ?
C33 C32 H32 120.8 . . ?
C34 C33 C32 120.8(5) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C33 C34 C35 119.7(5) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 H34 120.2 . . ?
C34 C35 C36 120.2(5) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C31 C36 C35 118.7(5) . . ?
C31 C36 H36 120.7 . . ?
C35 C36 H36 120.7 . . ?
C25 O2 C41 118.8(3) . . ?
C42 C41 C46 123.4(4) . . ?
C42 C41 O2 115.7(4) . . ?
C46 C41 O2 120.7(4) . . ?
C41 C42 C43 117.5(5) . . ?
C41 C42 H42 121.2 . . ?
C43 C42 H42 121.2 . . ?
C44 C43 C42 120.3(5) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C45 C44 C43 120.5(5) . . ?
C45 C44 H44 119.7 . . ?
C43 C44 H44 119.7 . . ?
C44 C45 C46 119.9(5) . . ?
C44 C45 H45 120.1 . . ?
C46 C45 H45 120.1 . . ?
C41 C46 C45 118.3(5) . . ?
C41 C46 H46 120.8 . . ?
C45 C46 H46 120.8 . . ?

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
C19 N11 N12 N13 0.0(5) . . . . ?
C21 N11 N12 N13 179.7(4) . . . . ?
N11 N12 N13 C14 0.1(5) . . . . ?
N12 N13 C14 C19 -0.2(5) . . . . ?
N12 N13 C14 C15 180.0(5) . . . . ?
C19 C14 C15 C16 0.4(7) . . . . ?
N13 C14 C15 C16 -179.8(5) . . . . ?
C14 C15 C16 C17 0.5(7) . . . . ?
C19 C18 C17 C16 -0.2(7) . . . . ?
C15 C16 C17 C18 -0.7(8) . . . . ?
N13 C14 C19 N11 0.2(5) . . . . ?
C15 C14 C19 N11 180.0(4) . . . . ?
N13 C14 C19 C18 178.9(4) . . . . ?
C15 C14 C19 C18 -1.2(7) . . . . ?
N12 N11 C19 C14 -0.1(5) . . . . ?
C21 N11 C19 C14 -179.8(4) . . . . ?
N12 N11 C19 C18 -178.6(5) . . . . ?
C21 N11 C19 C18 1.7(9) . . . . ?
C17 C18 C19 C14 1.1(7) . . . . ?
C17 C18 C19 N11 179.4(5) . . . . ?
C19 N11 C21 N26 -0.9(7) . . . . ?
N12 N11 C21 N26 179.4(4) . . . . ?
C19 N11 C21 N22 179.8(4) . . . . ?
N12 N11 C21 N22 0.1(6) . . . . ?
N26 C21 N22 C23 0.8(7) . . . . ?
N11 C21 N22 C23 180.0(4) . . . . ?
C21 N22 C23 N24 0.0(7) . . . . ?
C21 N22 C23 O1 179.9(4) . . . . ?
N22 C23 N24 C25 -0.2(7) . . . . ?
O1 C23 N24 C25 179.8(4) . . . . ?
C23 N24 C25 N26 -0.3(7) . . . . ?
C23 N24 C25 O2 -178.9(4) . . . . ?
N22 C21 N26 C25 -1.3(7) . . . . ?
N11 C21 N26 C25 179.6(4) . . . . ?
N24 C25 N26 C21 1.0(7) . . . . ?
O2 C25 N26 C21 179.5(4) . . . . ?
N24 C23 O1 C31 -176.6(4) . . . . ?
N22 C23 O1 C31 3.5(7) . . . . ?
C23 O1 C31 C36 -110.1(5) . . . . ?
C23 O1 C31 C32 76.2(6) . . . . ?
C36 C31 C32 C33 1.4(7) . . . . ?
O1 C31 C32 C33 174.8(4) . . . . ?
C31 C32 C33 C34 -0.4(8) . . . . ?
C32 C33 C34 C35 -0.6(8) . . . . ?
C33 C34 C35 C36 0.7(7) . . . . ?
C32 C31 C36 C35 -1.3(7) . . . . ?
O1 C31 C36 C35 -174.9(4) . . . . ?
C34 C35 C36 C31 0.2(7) . . . . ?
N26 C25 O2 C41 2.2(6) . . . . ?
N24 C25 O2 C41 -179.1(4) . . . . ?
C25 O2 C41 C42 -117.9(5) . . . . ?
C25 O2 C41 C46 66.3(6) . . . . ?
C46 C41 C42 C43 -1.4(7) . . . . ?
O2 C41 C42 C43 -177.1(4) . . . . ?
C41 C42 C43 C44 0.4(7) . . . . ?
C42 C43 C44 C45 0.0(8) . . . . ?
C43 C44 C45 C46 0.5(8) . . . . ?
C42 C41 C46 C45 1.9(7) . . . . ?
O2 C41 C46 C45 177.4(4) . . . . ?
C44 C45 C46 C41 -1.5(7) . . . . ?

_refine_diff_density_max         0.416
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.096

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_data_CuPymbtzPipr
_database_code_depnum_ccdc_archive 'CCDC 2100422'
loop_
_audit_author_name
_audit_author_address
'Jesus Castro'
;Univ of Vigo
Spain
;
_audit_update_record             
;
2021-07-30 deposited with the CCDC.	2022-09-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H49 B Cu F4 N5 P2, B F4 '

_chemical_formula_sum            'C28 H49 B Cu F4 N5 P2'
_chemical_formula_weight         668.01

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'
P P 0.1023 0.0942 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   13.5696(6)
_cell_length_b                   15.0666(7)
_cell_length_c                   16.2774(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3327.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9527
_cell_measurement_theta_min      2.84
_cell_measurement_theta_max      28.29

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_F_000             1408
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.173
_exptl_crystal_size_mid          0.135
_exptl_crystal_size_min          0.109
_exptl_absorpt_coefficient_mu    0.801
_shelx_estimated_absorpt_T_min   0.874
_shelx_estimated_absorpt_T_max   0.918
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6651
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Incoatec high brillance I\muS microsource'
_diffrn_radiation_monochromator  'Incoatec HeliosTM multilayer optics'
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45415
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.954
_diffrn_reflns_theta_max         28.307
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8263
_reflns_number_gt                8088
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.802
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0785P)²+5.0271P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.026(17)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8263
_refine_ls_number_parameters     383
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0535
_refine_ls_wR_factor_ref         0.1402
_refine_ls_wR_factor_gt          0.1396
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Cu Cu 0.58293(4) 0.54705(4) 0.47650(3) 0.02009(14) Uani 1 1 d . . . . .
N11 N 0.7787(3) 0.5409(3) 0.3932(2) 0.0178(7) Uani 1 1 d . . . . .
N12 N 0.7401(3) 0.5274(3) 0.4705(2) 0.0205(7) Uani 1 1 d . . . . .
N13 N 0.8102(3) 0.4996(3) 0.5187(2) 0.0229(7) Uani 1 1 d . . . . .
C14 C 0.9916(3) 0.4701(3) 0.4992(3) 0.0234(9) Uani 1 1 d . . . . .
H14 H 1.005310 0.455005 0.554666 0.028 Uiso 1 1 calc R U . . .
C15 C 1.0639(3) 0.4691(3) 0.4401(3) 0.0256(9) Uani 1 1 d . . . . .
H15 H 1.128863 0.451806 0.454884 0.031 Uiso 1 1 calc R U . . .
C16 C 1.0436(3) 0.4933(3) 0.3576(3) 0.0253(9) Uani 1 1 d . . . . .
H16 H 1.095659 0.491909 0.318549 0.030 Uiso 1 1 calc R U . . .
C17 C 0.9509(3) 0.5189(3) 0.3321(3) 0.0220(9) Uani 1 1 d . . . . .
H17 H 0.937534 0.535463 0.276889 0.026 Uiso 1 1 calc R U . . .
C18 C 0.8958(3) 0.4945(3) 0.4737(3) 0.0187(8) Uani 1 1 d . . . . .
C19 C 0.8780(3) 0.5190(3) 0.3924(3) 0.0179(8) Uani 1 1 d . . . . .
N1 N 0.6213(3) 0.5810(3) 0.3517(2) 0.0211(7) Uani 1 1 d . . . . .
N5 N 0.7578(3) 0.5855(3) 0.2586(2) 0.0212(7) Uani 1 1 d . . . . .
C2 C 0.5615(3) 0.6069(3) 0.2910(3) 0.0219(9) Uani 1 1 d . . . . .
H2 H 0.493278 0.614266 0.302129 0.026 Uiso 1 1 calc R U . . .
C3 C 0.5961(4) 0.6233(3) 0.2127(3) 0.0242(9) Uani 1 1 d . . . . .
H3 H 0.552969 0.641456 0.169868 0.029 Uiso 1 1 calc R U . . .
C4 C 0.6958(4) 0.6123(3) 0.1991(3) 0.0256(9) Uani 1 1 d . . . . .
H4 H 0.721501 0.623987 0.145915 0.031 Uiso 1 1 calc R U . . .
C6 C 0.7163(3) 0.5714(3) 0.3304(3) 0.0174(8) Uani 1 1 d . . . . .
P1 P 0.55935(8) 0.66914(8) 0.55902(8) 0.0222(2) Uani 1 1 d . . . . .
C21 C 0.6761(4) 0.6875(3) 0.6153(3) 0.0270(10) Uani 1 1 d . . . . .
H21 H 0.729131 0.687798 0.572651 0.032 Uiso 1 1 calc R U . . .
C22 C 0.6990(4) 0.6084(4) 0.6715(3) 0.0314(11) Uani 1 1 d . . . . .
H22A H 0.769506 0.607689 0.684423 0.047 Uiso 1 1 calc R U . . .
H22B H 0.681017 0.553119 0.643520 0.047 Uiso 1 1 calc R U . . .
H22C H 0.660967 0.613802 0.722462 0.047 Uiso 1 1 calc R U . . .
C23 C 0.6884(5) 0.7744(4) 0.6632(5) 0.0460(16) Uani 1 1 d . . . . .
H23A H 0.646939 0.772852 0.712443 0.069 Uiso 1 1 calc R U . . .
H23B H 0.668670 0.824398 0.628410 0.069 Uiso 1 1 calc R U . . .
H23C H 0.757572 0.781442 0.679326 0.069 Uiso 1 1 calc R U . . .
C31 C 0.4642(4) 0.6596(4) 0.6422(4) 0.0319(11) Uani 1 1 d . . . . .
H31 H 0.494184 0.623318 0.687148 0.038 Uiso 1 1 calc R U . . .
C32 C 0.3733(4) 0.6106(4) 0.6136(4) 0.0375(13) Uani 1 1 d . . . . .
H32A H 0.329158 0.600817 0.660415 0.056 Uiso 1 1 calc R U . . .
H32B H 0.392514 0.553206 0.590169 0.056 Uiso 1 1 calc R U . . .
H32C H 0.339249 0.645867 0.571778 0.056 Uiso 1 1 calc R U . . .
C33 C 0.4327(6) 0.7483(5) 0.6805(5) 0.057(2) Uani 1 1 d . . . . .
H33A H 0.396039 0.783163 0.639929 0.086 Uiso 1 1 calc R U . . .
H33B H 0.491291 0.781355 0.697876 0.086 Uiso 1 1 calc R U . . .
H33C H 0.390583 0.736941 0.728331 0.086 Uiso 1 1 calc R U . . .
C41 C 0.5378(4) 0.7760(3) 0.5061(3) 0.0291(10) Uani 1 1 d . . . . .
H41 H 0.530417 0.823192 0.548847 0.035 Uiso 1 1 calc R U . . .
C42 C 0.6262(5) 0.7999(4) 0.4518(4) 0.0420(14) Uani 1 1 d . . . . .
H42A H 0.627663 0.760702 0.403828 0.063 Uiso 1 1 calc R U . . .
H42B H 0.687213 0.792717 0.483348 0.063 Uiso 1 1 calc R U . . .
H42C H 0.620239 0.861700 0.433631 0.063 Uiso 1 1 calc R U . . .
C43 C 0.4432(5) 0.7735(4) 0.4551(4) 0.0440(15) Uani 1 1 d . . . . .
H43A H 0.436165 0.829318 0.424797 0.066 Uiso 1 1 calc R U . . .
H43B H 0.386403 0.765560 0.491597 0.066 Uiso 1 1 calc R U . . .
H43C H 0.446285 0.723903 0.416183 0.066 Uiso 1 1 calc R U . . .
P2 P 0.49825(8) 0.41565(8) 0.46120(7) 0.0198(2) Uani 1 1 d . . . . .
C51 C 0.4374(3) 0.3697(3) 0.5546(3) 0.0233(9) Uani 1 1 d . . . . .
H51 H 0.372753 0.400996 0.559513 0.028 Uiso 1 1 calc R U . . .
C52 C 0.4138(4) 0.2699(3) 0.5533(4) 0.0323(10) Uani 1 1 d . . . . .
H52A H 0.475307 0.235881 0.552191 0.048 Uiso 1 1 calc R U . . .
H52B H 0.374700 0.255942 0.504369 0.048 Uiso 1 1 calc R U . . .
H52C H 0.376175 0.254248 0.602665 0.048 Uiso 1 1 calc R U . . .
C53 C 0.4959(4) 0.3929(4) 0.6326(3) 0.0319(11) Uani 1 1 d . . . . .
H53A H 0.454761 0.382050 0.681024 0.048 Uiso 1 1 calc R U . . .
H53B H 0.515048 0.455550 0.630905 0.048 Uiso 1 1 calc R U . . .
H53C H 0.555113 0.355771 0.635464 0.048 Uiso 1 1 calc R U . . .
C61 C 0.3974(3) 0.4368(3) 0.3872(3) 0.0214(8) Uani 1 1 d . . . . .
H61 H 0.429792 0.453342 0.334202 0.026 Uiso 1 1 calc R U . . .
C62 C 0.3366(4) 0.5173(3) 0.4131(3) 0.0265(9) Uani 1 1 d . . . . .
H62A H 0.287648 0.530608 0.370606 0.040 Uiso 1 1 calc R U . . .
H62B H 0.380154 0.568558 0.420457 0.040 Uiso 1 1 calc R U . . .
H62C H 0.302854 0.504405 0.465037 0.040 Uiso 1 1 calc R U . . .
C63 C 0.3291(5) 0.3593(4) 0.3678(4) 0.0359(12) Uani 1 1 d . . . . .
H63A H 0.292321 0.342729 0.417297 0.054 Uiso 1 1 calc R U . . .
H63B H 0.368206 0.308489 0.349035 0.054 Uiso 1 1 calc R U . . .
H63C H 0.282746 0.376716 0.324492 0.054 Uiso 1 1 calc R U . . .
C71 C 0.5672(4) 0.3224(3) 0.4155(4) 0.0326(11) Uani 1 1 d . . . . .
H71 H 0.520843 0.271118 0.410450 0.039 Uiso 1 1 calc R U . . .
C72 C 0.6527(4) 0.2934(4) 0.4719(6) 0.0490(17) Uani 1 1 d . . . . .
H72A H 0.686219 0.242072 0.447617 0.073 Uiso 1 1 calc R U . . .
H72B H 0.626679 0.277273 0.525981 0.073 Uiso 1 1 calc R U . . .
H72C H 0.699646 0.342452 0.477750 0.073 Uiso 1 1 calc R U . . .
C73 C 0.6042(7) 0.3444(4) 0.3304(5) 0.056(2) Uani 1 1 d . . . . .
H73A H 0.644263 0.398470 0.332603 0.085 Uiso 1 1 calc R U . . .
H73B H 0.547995 0.353838 0.293631 0.085 Uiso 1 1 calc R U . . .
H73C H 0.644368 0.295154 0.309783 0.085 Uiso 1 1 calc R U . . .
B1 B 0.3185(4) 0.5592(4) 0.1762(3) 0.0239(10) Uani 1 1 d . . . . .
F1 F 0.3675(3) 0.6345(2) 0.2029(3) 0.0407(8) Uani 1 1 d . . . . .
F2 F 0.2960(2) 0.5673(3) 0.09331(19) 0.0413(9) Uani 1 1 d . . . . .
F3 F 0.3822(3) 0.4869(2) 0.1869(2) 0.0455(9) Uani 1 1 d . . . . .
F4 F 0.2331(3) 0.5482(3) 0.2213(2) 0.0477(9) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Cu N12 2.156(4) . ?
Cu N1 2.159(4) . ?
Cu P1 2.3001(13) . ?
Cu P2 2.3026(13) . ?
N11 N12 1.377(5) . ?
N11 C19 1.388(5) . ?
N11 C6 1.405(5) . ?
N12 N13 1.301(5) . ?
N13 C18 1.375(6) . ?
C14 C15 1.374(6) . ?
C14 C18 1.413(6) . ?
C15 C16 1.420(7) . ?
C16 C17 1.380(7) . ?
C17 C19 1.393(6) . ?
C18 C19 1.395(6) . ?
N1 C2 1.337(6) . ?
N1 C6 1.342(6) . ?
N5 C6 1.315(6) . ?
N5 C4 1.344(6) . ?
C2 C3 1.381(7) . ?
C3 C4 1.382(7) . ?
P1 C41 1.849(5) . ?
P1 C21 1.852(5) . ?
P1 C31 1.876(5) . ?
C21 C23 1.532(7) . ?
C21 C22 1.534(7) . ?
C31 C32 1.511(8) . ?
C31 C33 1.537(8) . ?
C41 C43 1.530(8) . ?
C41 C42 1.533(8) . ?
P2 C71 1.844(5) . ?
P2 C61 1.851(4) . ?
P2 C51 1.863(5) . ?
C51 C53 1.537(7) . ?
C51 C52 1.537(7) . ?
C61 C63 1.525(7) . ?
C61 C62 1.526(7) . ?
C71 C73 1.510(9) . ?
C71 C72 1.543(9) . ?
B1 F4 1.383(6) . ?
B1 F1 1.385(6) . ?
B1 F2 1.388(6) . ?
B1 F3 1.401(7) . ?

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
N12 Cu N1 75.58(14) . . ?
N12 Cu P1 105.91(11) . . ?
N1 Cu P1 113.19(11) . . ?
N12 Cu P2 111.75(11) . . ?
N1 Cu P2 102.84(11) . . ?
P1 Cu P2 132.95(5) . . ?
N12 N11 C19 110.0(3) . . ?
N12 N11 C6 119.0(3) . . ?
C19 N11 C6 131.0(4) . . ?
N13 N12 N11 108.7(3) . . ?
N13 N12 Cu 137.7(3) . . ?
N11 N12 Cu 113.4(3) . . ?
N12 N13 C18 108.3(4) . . ?
C15 C14 C18 117.1(4) . . ?
C14 C15 C16 121.4(4) . . ?
C17 C16 C15 122.2(4) . . ?
C16 C17 C19 115.9(4) . . ?
N13 C18 C19 110.1(4) . . ?
N13 C18 C14 129.4(4) . . ?
C19 C18 C14 120.4(4) . . ?
N11 C19 C17 134.2(4) . . ?
N11 C19 C18 102.8(4) . . ?
C17 C19 C18 123.0(4) . . ?
C2 N1 C6 115.1(4) . . ?
C2 N1 Cu 128.2(3) . . ?
C6 N1 Cu 116.7(3) . . ?
C6 N5 C4 114.9(4) . . ?
N1 C2 C3 121.9(4) . . ?
C2 C3 C4 117.3(4) . . ?
N5 C4 C3 122.3(4) . . ?
N5 C6 N1 128.6(4) . . ?
N5 C6 N11 116.2(4) . . ?
N1 C6 N11 115.2(4) . . ?
C41 P1 C21 103.6(2) . . ?
C41 P1 C31 107.1(3) . . ?
C21 P1 C31 104.1(3) . . ?
C41 P1 Cu 116.50(18) . . ?
C21 P1 Cu 106.85(17) . . ?
C31 P1 Cu 117.10(17) . . ?
C23 C21 C22 109.8(5) . . ?
C23 C21 P1 118.2(4) . . ?
C22 C21 P1 110.6(3) . . ?
C32 C31 C33 108.8(5) . . ?
C32 C31 P1 112.2(4) . . ?
C33 C31 P1 114.7(4) . . ?
C43 C41 C42 110.5(5) . . ?
C43 C41 P1 111.4(4) . . ?
C42 C41 P1 110.5(4) . . ?
C71 P2 C61 104.1(2) . . ?
C71 P2 C51 105.7(2) . . ?
C61 P2 C51 105.5(2) . . ?
C71 P2 Cu 116.44(18) . . ?
C61 P2 Cu 106.93(15) . . ?
C51 P2 Cu 116.91(15) . . ?
C53 C51 C52 109.9(4) . . ?
C53 C51 P2 111.1(3) . . ?
C52 C51 P2 116.5(4) . . ?
C63 C61 C62 109.7(4) . . ?
C63 C61 P2 116.9(3) . . ?
C62 C61 P2 110.9(3) . . ?
C73 C71 C72 110.9(6) . . ?
C73 C71 P2 111.8(4) . . ?
C72 C71 P2 111.0(4) . . ?
F4 B1 F1 109.5(4) . . ?
F4 B1 F2 110.0(4) . . ?
F1 B1 F2 109.8(5) . . ?
F4 B1 F3 111.0(5) . . ?
F1 B1 F3 107.5(4) . . ?
F2 B1 F3 109.0(4) . . ?

_refine_diff_density_max         3.158
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.109

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Cupybtz_DPEphos_sq
_database_code_depnum_ccdc_archive 'CCDC 2100420'
loop_
_audit_author_name
_audit_author_address
'Jesus Castro'
;Univ of Vigo
Spain
;
_audit_update_record             
;
2021-07-30 deposited with the CCDC.	2022-09-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C47 H36 Cu N4 O P2, B F4'

_chemical_formula_sum            'C47 H36 B Cu F4 N4 O P2'
_chemical_formula_weight         885.09

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'
O O 0.0106 0.0060 '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'
P P 0.1023 0.0942 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   29.5710(14)
_cell_length_b                   22.0467(9)
_cell_length_c                   25.9445(10)
_cell_angle_alpha                90
_cell_angle_beta                 91.716(2)
_cell_angle_gamma                90
_cell_volume                     16906.8(12)
_cell_formula_units_Z            16
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9845
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      28.21

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_F_000             7264
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.215
_exptl_crystal_size_mid          0.173
_exptl_crystal_size_min          0.083
_exptl_absorpt_coefficient_mu    0.652
_shelx_estimated_absorpt_T_min   0.873
_shelx_estimated_absorpt_T_max   0.948
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6915
_exptl_absorpt_correction_T_max  0.7336
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Incoatec high brillance I\muS microsource'
_diffrn_radiation_monochromator  'Incoatec HeliosTM multilayer optics'
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            234094
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.931
_diffrn_reflns_theta_max         28.304
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             20984
_reflns_number_gt                16749
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep3 for Windows (Farrugia, 20212)'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0472P)²+34.2178P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         20984
_refine_ls_number_parameters     1177
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0415
_refine_ls_wR_factor_ref         0.1120
_refine_ls_wR_factor_gt          0.1020
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.13511(2) 0.45465(2) 0.37271(2) 0.02544(6) Uani 1 1 d . . . . .
N11 N 0.11600(5) 0.35158(7) 0.43543(6) 0.0199(3) Uani 1 1 d . . . . .
N12 N 0.09621(6) 0.38249(8) 0.39459(7) 0.0257(4) Uani 1 1 d . . . . .
N13 N 0.05402(6) 0.36748(8) 0.38955(8) 0.0317(4) Uani 1 1 d . . . . .
C14 C 0.00349(7) 0.29875(10) 0.43904(11) 0.0381(6) Uani 1 1 d . . . . .
H14 H -0.022911 0.304504 0.417830 0.046 Uiso 1 1 calc R U . . .
C15 C 0.00315(8) 0.26291(12) 0.48222(12) 0.0441(6) Uani 1 1 d . . . . .
H15 H -0.024126 0.243360 0.491250 0.053 Uiso 1 1 calc R U . . .
C16 C 0.04231(9) 0.25451(12) 0.51336(11) 0.0424(6) Uani 1 1 d . . . . .
H16 H 0.040426 0.230150 0.543425 0.051 Uiso 1 1 calc R U . . .
C17 C 0.08334(7) 0.28015(10) 0.50211(9) 0.0308(5) Uani 1 1 d . . . . .
H17 H 0.109758 0.273504 0.523091 0.037 Uiso 1 1 calc R U . . .
C18 C 0.08381(6) 0.31635(8) 0.45821(8) 0.0219(4) Uani 1 1 d . . . . .
C19 C 0.04465(7) 0.32646(9) 0.42771(9) 0.0275(4) Uani 1 1 d . . . . .
N21 N 0.18068(5) 0.40637(8) 0.42011(6) 0.0229(3) Uani 1 1 d . . . . .
C22 C 0.16292(6) 0.35994(8) 0.44541(7) 0.0207(4) Uani 1 1 d . . . . .
C23 C 0.18744(7) 0.32283(10) 0.47819(11) 0.0376(6) Uani 1 1 d . . . . .
H23 H 0.173629 0.290137 0.495651 0.045 Uiso 1 1 calc R U . . .
C24 C 0.23313(9) 0.33504(13) 0.48474(14) 0.0590(9) Uani 1 1 d . . . . .
H24 H 0.251371 0.310363 0.507024 0.071 Uiso 1 1 calc R U . . .
C25 C 0.25225(8) 0.38276(12) 0.45913(12) 0.0446(6) Uani 1 1 d . . . . .
H25 H 0.283555 0.391615 0.463651 0.054 Uiso 1 1 calc R U . . .
C26 C 0.22529(7) 0.41707(10) 0.42711(9) 0.0290(4) Uani 1 1 d . . . . .
H26 H 0.238474 0.449781 0.409046 0.035 Uiso 1 1 calc R U . . .
P11 P 0.11771(2) 0.53903(2) 0.41892(2) 0.02291(11) Uani 1 1 d . . . . .
P12 P 0.16321(2) 0.46723(2) 0.29436(2) 0.02773(12) Uani 1 1 d . . . . .
O1 O 0.20442(5) 0.55489(6) 0.36034(5) 0.0245(3) Uani 1 1 d . . . . .
C111 C 0.08993(7) 0.52365(9) 0.47983(8) 0.0245(4) Uani 1 1 d . . . . .
C112 C 0.10564(7) 0.47448(9) 0.50927(8) 0.0267(4) Uani 1 1 d . . . . .
H112 H 0.130902 0.451984 0.498001 0.032 Uiso 1 1 calc R U . . .
C113 C 0.08526(8) 0.45781(10) 0.55443(8) 0.0305(5) Uani 1 1 d . . . . .
H113 H 0.096046 0.423641 0.573423 0.037 Uiso 1 1 calc R U . . .
C114 C 0.04904(8) 0.49115(11) 0.57187(9) 0.0369(5) Uani 1 1 d . . . . .
H114 H 0.034975 0.480179 0.602962 0.044 Uiso 1 1 calc R U . . .
C115 C 0.03361(9) 0.54038(12) 0.54368(11) 0.0446(6) Uani 1 1 d . . . . .
H115 H 0.009019 0.563539 0.555821 0.054 Uiso 1 1 calc R U . . .
C116 C 0.05345(8) 0.55671(11) 0.49774(10) 0.0374(5) Uani 1 1 d . . . . .
H116 H 0.042119 0.590432 0.478577 0.045 Uiso 1 1 calc R U . . .
C121 C 0.08217(7) 0.59707(10) 0.38868(8) 0.0267(4) Uani 1 1 d . . . . .
C122 C 0.05255(8) 0.57923(12) 0.34878(9) 0.0379(5) Uani 1 1 d . . . . .
H122 H 0.053003 0.538631 0.336541 0.046 Uiso 1 1 calc R U . . .
C123 C 0.02228(10) 0.62086(14) 0.32682(11) 0.0515(7) Uani 1 1 d . . . . .
H123 H 0.001798 0.608555 0.299915 0.062 Uiso 1 1 calc R U . . .
C124 C 0.02206(10) 0.68028(14) 0.34426(11) 0.0510(7) Uani 1 1 d . . . . .
H124 H 0.001580 0.708759 0.329049 0.061 Uiso 1 1 calc R U . . .
C125 C 0.05146(9) 0.69819(11) 0.38362(10) 0.0409(6) Uani 1 1 d . . . . .
H125 H 0.051068 0.738901 0.395594 0.049 Uiso 1 1 calc R U . . .
C126 C 0.08156(8) 0.65690(10) 0.40574(9) 0.0323(5) Uani 1 1 d . . . . .
H126 H 0.101897 0.669498 0.432692 0.039 Uiso 1 1 calc R U . . .
C131 C 0.16908(7) 0.57934(9) 0.44061(7) 0.0229(4) Uani 1 1 d . . . . .
C132 C 0.17394(7) 0.60493(10) 0.48992(8) 0.0268(4) Uani 1 1 d . . . . .
H132 H 0.148977 0.604837 0.512132 0.032 Uiso 1 1 calc R U . . .
C133 C 0.21469(8) 0.63042(10) 0.50677(8) 0.0309(5) Uani 1 1 d . . . . .
H133 H 0.217292 0.647768 0.540250 0.037 Uiso 1 1 calc R U . . .
C134 C 0.25154(8) 0.63073(10) 0.47515(9) 0.0312(5) Uani 1 1 d . . . . .
H134 H 0.279533 0.647370 0.487218 0.037 Uiso 1 1 calc R U . . .
C135 C 0.24756(7) 0.60667(10) 0.42573(8) 0.0287(4) Uani 1 1 d . . . . .
H135 H 0.272620 0.607104 0.403666 0.034 Uiso 1 1 calc R U . . .
C136 C 0.20655(7) 0.58201(9) 0.40902(7) 0.0236(4) Uani 1 1 d . . . . .
C141 C 0.16425(7) 0.54806(9) 0.28106(8) 0.0257(4) Uani 1 1 d . . . . .
C142 C 0.14272(8) 0.57547(10) 0.23859(8) 0.0295(4) Uani 1 1 d . . . . .
H142 H 0.130079 0.551001 0.211685 0.035 Uiso 1 1 calc R U . . .
C143 C 0.13957(8) 0.63818(10) 0.23521(8) 0.0311(5) Uani 1 1 d . . . . .
H143 H 0.124761 0.656485 0.206166 0.037 Uiso 1 1 calc R U . . .
C144 C 0.15809(8) 0.67397(10) 0.27432(9) 0.0314(5) Uani 1 1 d . . . . .
H144 H 0.156127 0.716865 0.271637 0.038 Uiso 1 1 calc R U . . .
C145 C 0.17952(7) 0.64814(9) 0.31748(8) 0.0276(4) Uani 1 1 d . . . . .
H145 H 0.191860 0.672793 0.344436 0.033 Uiso 1 1 calc R U . . .
C146 C 0.18234(7) 0.58556(9) 0.32001(7) 0.0240(4) Uani 1 1 d . . . . .
C151 C 0.13735(10) 0.43313(11) 0.23685(10) 0.0438(6) Uani 1 1 d . . . . .
C152 C 0.09448(15) 0.40873(18) 0.23969(15) 0.0816(13) Uani 1 1 d . . . . .
H152 H 0.078245 0.410785 0.270692 0.098 Uiso 1 1 calc R U . . .
C153 C 0.07540(19) 0.3805(2) 0.1950(2) 0.114(2) Uani 1 1 d . . . . .
H153 H 0.045918 0.363467 0.195564 0.137 Uiso 1 1 calc R U . . .
C154 C 0.1003(2) 0.37793(19) 0.15002(16) 0.0958(16) Uani 1 1 d . . . . .
H154 H 0.087383 0.358527 0.120363 0.115 Uiso 1 1 calc R U . . .
C155 C 0.14196(16) 0.40220(15) 0.14757(12) 0.0718(11) Uani 1 1 d . . . . .
H155 H 0.158143 0.400320 0.116531 0.086 Uiso 1 1 calc R U . . .
C156 C 0.16076(12) 0.42975(13) 0.19073(10) 0.0540(8) Uani 1 1 d . . . . .
H156 H 0.190192 0.446816 0.189246 0.065 Uiso 1 1 calc R U . . .
C161 C 0.22143(8) 0.44016(9) 0.29137(8) 0.0282(4) Uani 1 1 d . . . . .
C162 C 0.25938(8) 0.47663(10) 0.28806(8) 0.0313(5) Uani 1 1 d . . . . .
H162 H 0.255985 0.519213 0.283885 0.038 Uiso 1 1 calc R U . . .
C163 C 0.30258(9) 0.45113(11) 0.29084(9) 0.0353(5) Uani 1 1 d . . . . .
H163 H 0.328427 0.476435 0.288410 0.042 Uiso 1 1 calc R U . . .
C164 C 0.30799(9) 0.38903(11) 0.29713(8) 0.0350(5) Uani 1 1 d . . . . .
H164 H 0.337443 0.371888 0.299805 0.042 Uiso 1 1 calc R U . . .
C165 C 0.27017(9) 0.35220(11) 0.29947(9) 0.0389(5) Uani 1 1 d . . . . .
H165 H 0.273614 0.309588 0.303352 0.047 Uiso 1 1 calc R U . . .
C166 C 0.22760(9) 0.37736(10) 0.29617(10) 0.0380(5) Uani 1 1 d . . . . .
H166 H 0.201865 0.351644 0.297172 0.046 Uiso 1 1 calc R U . . .
Cu2 Cu 0.35961(2) 0.49842(2) 0.64835(2) 0.02883(7) Uani 1 1 d . . . . .
N31 N 0.30254(6) 0.41537(8) 0.69923(7) 0.0255(4) Uani 1 1 d . . . . .
N32 N 0.34268(6) 0.44537(8) 0.70936(7) 0.0306(4) Uani 1 1 d . . . . .
N33 N 0.36537(7) 0.41819(9) 0.74612(7) 0.0352(4) Uani 1 1 d . . . . .
C34 C 0.35121(10) 0.32508(14) 0.79844(9) 0.0471(7) Uani 1 1 d . . . . .
H34 H 0.378362 0.327313 0.818868 0.057 Uiso 1 1 calc R U . . .
C35 C 0.32070(10) 0.27879(14) 0.80423(9) 0.0522(8) Uani 1 1 d . . . . .
H35 H 0.326658 0.248348 0.829443 0.063 Uiso 1 1 calc R U . . .
C36 C 0.28094(9) 0.27571(13) 0.77360(9) 0.0451(7) Uani 1 1 d . . . . .
H36 H 0.260889 0.242706 0.778612 0.054 Uiso 1 1 calc R U . . .
C37 C 0.26955(8) 0.31812(11) 0.73666(8) 0.0326(5) Uani 1 1 d . . . . .
H37 H 0.242485 0.315318 0.716122 0.039 Uiso 1 1 calc R U . . .
C38 C 0.30030(8) 0.36564(10) 0.73121(8) 0.0283(4) Uani 1 1 d . . . . .
C39 C 0.34037(8) 0.36875(11) 0.76101(8) 0.0344(5) Uani 1 1 d . . . . .
N41 N 0.29284(6) 0.48088(8) 0.63024(7) 0.0283(4) Uani 1 1 d . . . . .
C42 C 0.27381(7) 0.43799(9) 0.65914(9) 0.0280(4) Uani 1 1 d . . . . .
C43 C 0.23018(8) 0.41689(10) 0.65038(11) 0.0389(6) Uani 1 1 d . . . . .
H43 H 0.217491 0.387015 0.672023 0.047 Uiso 1 1 calc R U . . .
C44 C 0.20578(9) 0.44088(12) 0.60903(13) 0.0488(7) Uani 1 1 d . . . . .
H44 H 0.175925 0.426918 0.601427 0.059 Uiso 1 1 calc R U . . .
C45 C 0.22469(9) 0.48535(11) 0.57850(12) 0.0439(6) Uani 1 1 d . . . . .
H45 H 0.208156 0.502229 0.549998 0.053 Uiso 1 1 calc R U . . .
C46 C 0.26803(8) 0.50426(10) 0.59067(10) 0.0350(5) Uani 1 1 d . . . . .
H46 H 0.281004 0.535145 0.570291 0.042 Uiso 1 1 calc R U . . .
P21 P 0.38210(2) 0.59316(2) 0.64637(2) 0.02230(10) Uani 1 1 d . . . . .
P22A P 0.39183(12) 0.43022(9) 0.59453(15) 0.0182(4) Uani 0.574(11) 1 d . . P A
1
P22B P 0.40327(16) 0.42885(12) 0.60809(19) 0.0173(6) Uani 0.426(11) 1 d . . P A
2
O2 O 0.38200(5) 0.54715(6) 0.54223(6) 0.0260(3) Uani 1 1 d . . . . .
C211 C 0.33969(6) 0.64709(8) 0.62338(8) 0.0219(4) Uani 1 1 d . . . . .
C212 C 0.29732(7) 0.64451(9) 0.64629(7) 0.0231(4) Uani 1 1 d . . . . .
H212 H 0.291982 0.615624 0.672587 0.028 Uiso 1 1 calc R U . . .
C213 C 0.26343(7) 0.68400(10) 0.63054(8) 0.0269(4) Uani 1 1 d . . . . .
H213 H 0.234714 0.682018 0.645918 0.032 Uiso 1 1 calc R U . . .
C214 C 0.27108(7) 0.72673(10) 0.59226(9) 0.0298(5) Uani 1 1 d . . . . .
H214 H 0.247797 0.754219 0.581890 0.036 Uiso 1 1 calc R U . . .
C215 C 0.31278(8) 0.72902(10) 0.56933(9) 0.0302(4) Uani 1 1 d . . . . .
H215 H 0.317957 0.757989 0.543044 0.036 Uiso 1 1 calc R U . . .
C216 C 0.34714(7) 0.68910(9) 0.58459(8) 0.0257(4) Uani 1 1 d . . . . .
H216 H 0.375581 0.690571 0.568548 0.031 Uiso 1 1 calc R U . . .
C221 C 0.40469(6) 0.62693(9) 0.70554(8) 0.0226(4) Uani 1 1 d . . . . .
C222 C 0.40899(7) 0.68957(9) 0.71166(8) 0.0245(4) Uani 1 1 d . . . . .
H222 H 0.399761 0.715929 0.684357 0.029 Uiso 1 1 calc R U . . .
C223 C 0.42667(7) 0.71354(9) 0.75742(8) 0.0275(4) Uani 1 1 d . . . . .
H223 H 0.429508 0.756229 0.761352 0.033 Uiso 1 1 calc R U . . .
C224 C 0.44016(7) 0.67545(10) 0.79730(9) 0.0293(4) Uani 1 1 d . . . . .
H224 H 0.452063 0.691964 0.828686 0.035 Uiso 1 1 calc R U . . .
C225 C 0.43633(8) 0.61317(10) 0.79149(9) 0.0340(5) Uani 1 1 d . . . . .
H225 H 0.445911 0.586993 0.818768 0.041 Uiso 1 1 calc R U . . .
C226 C 0.41853(7) 0.58904(9) 0.74592(9) 0.0302(5) Uani 1 1 d . . . . .
H226 H 0.415761 0.546316 0.742224 0.036 Uiso 1 1 calc R U . . .
C231 C 0.42900(7) 0.59877(8) 0.60279(8) 0.0236(4) Uani 1 1 d . . . . .
C232 C 0.47115(7) 0.62293(9) 0.61737(8) 0.0254(4) Uani 1 1 d . . . . .
H232 H 0.474511 0.644697 0.648853 0.030 Uiso 1 1 calc R U . . .
C233 C 0.50832(7) 0.61543(9) 0.58619(8) 0.0271(4) Uani 1 1 d . . . . .
H233 H 0.536850 0.632117 0.596301 0.033 Uiso 1 1 calc R U . . .
C234 C 0.50343(7) 0.58355(10) 0.54045(9) 0.0308(5) Uani 1 1 d . . . . .
H234 H 0.528988 0.577506 0.519719 0.037 Uiso 1 1 calc R U . . .
C235 C 0.46160(7) 0.56019(10) 0.52435(9) 0.0304(5) Uani 1 1 d . . . . .
H235 H 0.458298 0.538960 0.492591 0.037 Uiso 1 1 calc R U . . .
C236 C 0.42491(7) 0.56850(9) 0.55553(9) 0.0252(4) Uani 1 1 d . . . . .
C241 C 0.38666(7) 0.43875(10) 0.53038(10) 0.0359(5) Uani 1 1 d . . . . .
C242 C 0.38283(8) 0.38969(11) 0.49570(12) 0.0451(7) Uani 1 1 d . . . . .
H242 H 0.386981 0.349542 0.508258 0.054 Uiso 1 1 calc R U . . .
C243 C 0.37316(8) 0.39871(13) 0.44383(13) 0.0504(8) Uani 1 1 d . . . . .
H243 H 0.371236 0.364960 0.421110 0.060 Uiso 1 1 calc R U . . .
C244 C 0.36626(8) 0.45674(13) 0.42490(12) 0.0489(7) Uani 1 1 d . . . . .
H244 H 0.359334 0.462739 0.389268 0.059 Uiso 1 1 calc R U . . .
C245 C 0.36948(7) 0.50660(12) 0.45815(10) 0.0378(6) Uani 1 1 d . . . . .
H245 H 0.364644 0.546598 0.445519 0.045 Uiso 1 1 calc R U . . .
C246 C 0.37982(7) 0.49653(10) 0.50967(10) 0.0315(5) Uani 1 1 d . . . . .
C251 C 0.45716(11) 0.42401(13) 0.61203(11) 0.0517(8) Uani 1 1 d . . . . .
C252 C 0.47690(11) 0.45889(12) 0.65128(16) 0.0650(10) Uani 1 1 d . . . . .
H252 H 0.458766 0.486114 0.670118 0.078 Uiso 1 1 calc R U . . .
C253 C 0.52270(13) 0.45433(15) 0.66317(19) 0.0792(12) Uani 1 1 d . . . . .
H253 H 0.538691 0.479036 0.687550 0.095 Uiso 1 1 calc R U . A 1
C254 C 0.5432(2) 0.4056(4) 0.6326(4) 0.0546(19) Uani 0.574(11) 1 d . . P A 1
H254 H 0.574896 0.400351 0.637645 0.065 Uiso 0.574(11) 1 calc R U P A 1
C255 C 0.5226(2) 0.3668(4) 0.5977(2) 0.0463(17) Uani 0.574(11) 1 d . . P A 1
H255 H 0.539703 0.335604 0.582186 0.056 Uiso 0.574(11) 1 calc R U P A 1
C256 C 0.4768(2) 0.3728(3) 0.58497(17) 0.0325(13) Uani 0.574(11) 1 d . . P A 1
H256 H 0.460487 0.347049 0.561732 0.039 Uiso 0.574(11) 1 calc R U P A 1
C274 C 0.5564(3) 0.4283(4) 0.6403(4) 0.041(2) Uani 0.426(11) 1 d . . P A 2
H274 H 0.587315 0.429919 0.651281 0.049 Uiso 0.426(11) 1 calc R U P A 2
C275 C 0.5393(3) 0.3981(4) 0.5976(3) 0.037(2) Uani 0.426(11) 1 d . . P A 2
H275 H 0.559292 0.377072 0.575902 0.045 Uiso 0.426(11) 1 calc R U P A 2
C276 C 0.4932(3) 0.3979(3) 0.5858(2) 0.0260(15) Uani 0.426(11) 1 d . . P A 2
H276 H 0.484702 0.376742 0.555162 0.031 Uiso 0.426(11) 1 calc R U P A 2
C261 C 0.36621(9) 0.35648(10) 0.60532(10) 0.0230(8) Uani 0.576(4) 1 d G . P A 1
C262 C 0.32223(9) 0.34577(10) 0.58611(9) 0.0275(9) Uani 0.576(4) 1 d G . P A 1
H262 H 0.308315 0.374045 0.563004 0.033 Uiso 0.576(4) 1 calc R U P A 1
C263 C 0.29853(8) 0.29395(12) 0.60054(11) 0.0356(10) Uani 0.576(4) 1 d G . P A
1
H263 H 0.268508 0.287184 0.587791 0.043 Uiso 0.576(4) 1 calc R U P A 1
C264 C 0.31928(11) 0.25272(11) 0.63356(12) 0.0409(13) Uani 0.576(4) 1 d G . P A
1
H264 H 0.303381 0.217280 0.643296 0.049 Uiso 0.576(4) 1 calc R U P A 1
C265 C 0.36287(11) 0.26219(12) 0.65267(12) 0.0409(14) Uani 0.576(4) 1 d G . P A
1
H265 H 0.376783 0.233214 0.675125 0.049 Uiso 0.576(4) 1 calc R U P A 1
C266 C 0.38630(8) 0.31412(13) 0.63901(11) 0.0303(9) Uani 0.576(4) 1 d G . P A 1
H266 H 0.416066 0.320888 0.652590 0.036 Uiso 0.576(4) 1 calc R U P A 1
C281 C 0.38890(19) 0.3502(2) 0.6232(2) 0.0221(11) Uani 0.424(4) 1 d . . P A 2
C282 C 0.34506(19) 0.3298(2) 0.6132(2) 0.0293(13) Uani 0.424(4) 1 d . . P A 2
H282 H 0.324007 0.354138 0.594089 0.035 Uiso 0.424(4) 1 calc R U P A 2
C283 C 0.3323(3) 0.2724(3) 0.6317(3) 0.044(2) Uani 0.424(4) 1 d . . P A 2
H283 H 0.302279 0.258091 0.625448 0.053 Uiso 0.424(4) 1 calc R U P A 2
C284 C 0.3626(3) 0.2375(3) 0.6584(3) 0.0426(19) Uani 0.424(4) 1 d . . P A 2
H284 H 0.353505 0.199042 0.670990 0.051 Uiso 0.424(4) 1 calc R U P A 2
C285 C 0.4067(2) 0.2569(2) 0.6676(2) 0.0389(15) Uani 0.424(4) 1 d . . P A 2
H285 H 0.427732 0.231657 0.685803 0.047 Uiso 0.424(4) 1 calc R U P A 2
C286 C 0.4200(2) 0.3134(2) 0.6500(2) 0.0294(12) Uani 0.424(4) 1 d . . P A 2
H286 H 0.450143 0.326985 0.656142 0.035 Uiso 0.424(4) 1 calc R U P A 2
B2 B 0.16405(11) 0.26828(12) 0.61535(10) 0.0373(6) Uani 1 1 d . . . . .
F21 F 0.14577(5) 0.32440(6) 0.60266(6) 0.0440(3) Uani 1 1 d . . . . .
F22 F 0.18259(12) 0.24236(19) 0.57243(16) 0.0444(8) Uani 0.654(3) 1 d . . P . .
F22A F 0.1675(3) 0.2299(4) 0.5763(3) 0.0444(8) Uani 0.346(3) 1 d . . P . .
F23 F 0.12372(9) 0.23159(11) 0.62454(11) 0.0553(6) Uani 0.654(3) 1 d . . P . .
F23A F 0.15122(19) 0.2381(2) 0.6572(2) 0.0553(6) Uani 0.346(3) 1 d . . P . .
F24 F 0.18762(12) 0.27319(12) 0.65817(11) 0.0642(10) Uani 0.654(3) 1 d . . P .
.
F24A F 0.21588(16) 0.27989(19) 0.6263(2) 0.0466(13) Uani 0.346(3) 1 d . . P . .
B1 B 0.12607(9) 0.23035(16) 0.06238(11) 0.0421(7) Uani 1 1 d . . . . .
F11 F 0.14072(7) 0.17081(10) 0.06308(9) 0.0846(7) Uani 1 1 d . . . . .
F12 F 0.16289(6) 0.26740(10) 0.07147(7) 0.0688(6) Uani 1 1 d . . . . .
F13 F 0.09536(5) 0.23824(8) 0.10164(5) 0.0434(3) Uani 1 1 d . . . . .
F14 F 0.10582(6) 0.24618(13) 0.01558(6) 0.0841(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N12 2.0532(17) . ?
Cu1 N21 2.0886(17) . ?
Cu1 P12 2.2360(6) . ?
Cu1 P11 2.2803(6) . ?
N11 N12 1.376(2) . ?
N11 C18 1.376(2) . ?
N11 C22 1.416(2) . ?
N12 N13 1.294(2) . ?
N13 C19 1.375(3) . ?
C14 C15 1.371(4) . ?
C14 C19 1.401(3) . ?
C15 C16 1.404(4) . ?
C16 C17 1.378(3) . ?
C17 C18 1.391(3) . ?
C18 C19 1.401(3) . ?
N21 C22 1.332(3) . ?
N21 C26 1.347(3) . ?
C22 C23 1.372(3) . ?
C23 C24 1.383(3) . ?
C24 C25 1.375(4) . ?
C25 C26 1.363(3) . ?
P11 C121 1.819(2) . ?
P11 C131 1.834(2) . ?
P11 C111 1.834(2) . ?
P12 C141 1.816(2) . ?
P12 C151 1.819(2) . ?
P12 C161 1.826(2) . ?
O1 C146 1.392(2) . ?
O1 C136 1.397(2) . ?
C111 C116 1.393(3) . ?
C111 C112 1.397(3) . ?
C112 C113 1.383(3) . ?
C113 C114 1.386(3) . ?
C114 C115 1.379(3) . ?
C115 C116 1.391(3) . ?
C121 C126 1.391(3) . ?
C121 C122 1.393(3) . ?
C122 C123 1.392(4) . ?
C123 C124 1.386(4) . ?
C124 C125 1.379(4) . ?
C125 C126 1.386(3) . ?
C131 C136 1.399(3) . ?
C131 C132 1.402(3) . ?
C132 C133 1.388(3) . ?
C133 C134 1.383(3) . ?
C134 C135 1.389(3) . ?
C135 C136 1.387(3) . ?
C141 C142 1.394(3) . ?
C141 C146 1.400(3) . ?
C142 C143 1.388(3) . ?
C143 C144 1.385(3) . ?
C144 C145 1.392(3) . ?
C145 C146 1.384(3) . ?
C151 C152 1.381(5) . ?
C151 C156 1.402(4) . ?
C152 C153 1.419(5) . ?
C153 C154 1.398(7) . ?
C154 C155 1.347(6) . ?
C155 C156 1.376(4) . ?
C161 C162 1.385(3) . ?
C161 C166 1.401(3) . ?
C162 C163 1.395(3) . ?
C163 C164 1.387(3) . ?
C164 C165 1.385(4) . ?
C165 C166 1.376(4) . ?
Cu2 N32 2.0423(19) . ?
Cu2 N41 2.0526(19) . ?
Cu2 P21 2.1932(5) . ?
Cu2 P22B 2.279(3) . ?
Cu2 P22A 2.280(2) . ?
N31 N32 1.377(2) . ?
N31 C38 1.378(3) . ?
N31 C42 1.414(3) . ?
N32 N33 1.296(3) . ?
N33 C39 1.379(3) . ?
C34 C35 1.373(3) . ?
C34 C39 1.398(4) . ?
C35 C36 1.401(4) . ?
C36 C37 1.374(3) . ?
C37 C38 1.397(3) . ?
C38 C39 1.397(3) . ?
N41 C42 1.341(3) . ?
N41 C46 1.346(3) . ?
C42 C43 1.384(3) . ?
C43 C44 1.380(4) . ?
C44 C45 1.388(4) . ?
C45 C46 1.375(3) . ?
P21 C221 1.815(2) . ?
P21 C211 1.816(2) . ?
P21 C231 1.820(2) . ?
P22A C241 1.677(5) . ?
P22A C261 1.819(3) . ?
P22A C251 1.976(5) . ?
P22B C251 1.597(6) . ?
P22B C281 1.830(6) . ?
P22B C241 2.072(6) . ?
O2 C236 1.387(2) . ?
O2 C246 1.400(2) . ?
C211 C216 1.390(3) . ?
C211 C212 1.404(3) . ?
C212 C213 1.380(3) . ?
C213 C214 1.392(3) . ?
C214 C215 1.386(3) . ?
C215 C216 1.393(3) . ?
C221 C226 1.392(3) . ?
C221 C222 1.395(3) . ?
C222 C223 1.388(3) . ?
C223 C224 1.382(3) . ?
C224 C225 1.385(3) . ?
C225 C226 1.386(3) . ?
C231 C232 1.397(3) . ?
C231 C236 1.398(3) . ?
C232 C233 1.394(3) . ?
C233 C234 1.383(3) . ?
C234 C235 1.393(3) . ?
C235 C236 1.385(3) . ?
C241 C246 1.395(3) . ?
C241 C242 1.409(3) . ?
C242 C243 1.382(4) . ?
C243 C244 1.383(4) . ?
C244 C245 1.399(3) . ?
C245 C246 1.380(4) . ?
C251 C252 1.390(5) . ?
C251 C276 1.405(6) . ?
C251 C256 1.459(6) . ?
C252 C253 1.384(5) . ?
C253 C274 1.308(9) . ?
C253 C254 1.477(10) . ?
C254 C255 1.375(10) . ?
C255 C256 1.389(6) . ?
C274 C275 1.376(12) . ?
C275 C276 1.387(9) . ?
C261 C262 1.3990 . ?
C261 C266 1.3991 . ?
C262 C263 1.3971 . ?
C263 C264 1.3803 . ?
C264 C265 1.3828 . ?
C265 C266 1.3898 . ?
C281 C282 1.390(7) . ?
C281 C286 1.396(8) . ?
C282 C283 1.409(9) . ?
C283 C284 1.357(12) . ?
C284 C285 1.386(10) . ?
C285 C286 1.387(7) . ?
B2 F24 1.298(4) . ?
B2 F22A 1.326(10) . ?
B2 F23A 1.337(5) . ?
B2 F22 1.380(5) . ?
B2 F21 1.386(3) . ?
B2 F23 1.466(4) . ?
B2 F24A 1.571(5) . ?
F22 F22A 0.537(7) . ?
F23 F23A 1.165(6) . ?
F23A F24 1.325(6) . ?
F24 F24A 1.203(6) . ?
B1 F12 1.376(3) . ?
B1 F14 1.382(3) . ?
B1 F11 1.382(4) . ?
B1 F13 1.396(3) . ?

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
N12 Cu1 N21 78.42(6) . . ?
N12 Cu1 P12 125.02(5) . . ?
N21 Cu1 P12 110.35(5) . . ?
N12 Cu1 P11 110.46(5) . . ?
N21 Cu1 P11 104.95(5) . . ?
P12 Cu1 P11 118.21(2) . . ?
N12 N11 C18 109.06(15) . . ?
N12 N11 C22 117.92(16) . . ?
C18 N11 C22 133.00(16) . . ?
N13 N12 N11 109.75(16) . . ?
N13 N12 Cu1 135.81(14) . . ?
N11 N12 Cu1 111.58(11) . . ?
N12 N13 C19 108.05(17) . . ?
C15 C14 C19 116.8(2) . . ?
C14 C15 C16 121.3(2) . . ?
C17 C16 C15 122.7(2) . . ?
C16 C17 C18 116.1(2) . . ?
N11 C18 C17 134.39(18) . . ?
N11 C18 C19 103.80(17) . . ?
C17 C18 C19 121.71(19) . . ?
N13 C19 C18 109.30(18) . . ?
N13 C19 C14 129.3(2) . . ?
C18 C19 C14 121.4(2) . . ?
C22 N21 C26 117.84(18) . . ?
C22 N21 Cu1 115.13(13) . . ?
C26 N21 Cu1 127.02(15) . . ?
N21 C22 C23 123.70(18) . . ?
N21 C22 N11 114.12(17) . . ?
C23 C22 N11 122.18(18) . . ?
C22 C23 C24 117.1(2) . . ?
C25 C24 C23 120.3(2) . . ?
C26 C25 C24 118.5(2) . . ?
N21 C26 C25 122.5(2) . . ?
C121 P11 C131 104.71(9) . . ?
C121 P11 C111 103.52(10) . . ?
C131 P11 C111 102.33(9) . . ?
C121 P11 Cu1 118.93(7) . . ?
C131 P11 Cu1 111.03(7) . . ?
C111 P11 Cu1 114.59(7) . . ?
C141 P12 C151 105.00(10) . . ?
C141 P12 C161 106.94(10) . . ?
C151 P12 C161 101.76(12) . . ?
C141 P12 Cu1 107.66(7) . . ?
C151 P12 Cu1 122.42(10) . . ?
C161 P12 Cu1 111.99(7) . . ?
C146 O1 C136 118.62(15) . . ?
C116 C111 C112 118.1(2) . . ?
C116 C111 P11 124.18(17) . . ?
C112 C111 P11 117.65(16) . . ?
C113 C112 C111 121.5(2) . . ?
C112 C113 C114 119.7(2) . . ?
C115 C114 C113 119.4(2) . . ?
C114 C115 C116 121.1(2) . . ?
C115 C116 C111 120.1(2) . . ?
C126 C121 C122 119.4(2) . . ?
C126 C121 P11 122.85(16) . . ?
C122 C121 P11 117.67(17) . . ?
C123 C122 C121 120.0(2) . . ?
C124 C123 C122 119.9(2) . . ?
C125 C124 C123 120.2(2) . . ?
C124 C125 C126 120.1(2) . . ?
C125 C126 C121 120.3(2) . . ?
C136 C131 C132 117.15(18) . . ?
C136 C131 P11 120.27(15) . . ?
C132 C131 P11 122.44(16) . . ?
C133 C132 C131 121.0(2) . . ?
C134 C133 C132 120.4(2) . . ?
C133 C134 C135 119.9(2) . . ?
C136 C135 C134 119.2(2) . . ?
C135 C136 O1 117.75(18) . . ?
C135 C136 C131 122.28(19) . . ?
O1 C136 C131 119.78(17) . . ?
C142 C141 C146 118.05(19) . . ?
C142 C141 P12 124.47(16) . . ?
C146 C141 P12 116.80(15) . . ?
C143 C142 C141 120.7(2) . . ?
C144 C143 C142 119.8(2) . . ?
C143 C144 C145 121.1(2) . . ?
C146 C145 C144 118.1(2) . . ?
C145 C146 O1 123.12(18) . . ?
C145 C146 C141 122.24(19) . . ?
O1 C146 C141 114.61(17) . . ?
C152 C151 C156 120.2(3) . . ?
C152 C151 P12 118.8(2) . . ?
C156 C151 P12 121.1(2) . . ?
C151 C152 C153 118.1(4) . . ?
C154 C153 C152 119.6(4) . . ?
C155 C154 C153 121.9(3) . . ?
C154 C155 C156 119.0(4) . . ?
C155 C156 C151 121.3(4) . . ?
C162 C161 C166 118.4(2) . . ?
C162 C161 P12 125.41(17) . . ?
C166 C161 P12 116.07(18) . . ?
C161 C162 C163 120.3(2) . . ?
C164 C163 C162 120.4(2) . . ?
C165 C164 C163 119.5(2) . . ?
C166 C165 C164 120.0(2) . . ?
C165 C166 C161 121.3(2) . . ?
N32 Cu2 N41 79.23(8) . . ?
N32 Cu2 P21 130.17(5) . . ?
N41 Cu2 P21 117.67(5) . . ?
N32 Cu2 P22B 97.20(11) . . ?
N41 Cu2 P22B 108.82(14) . . ?
P21 Cu2 P22B 117.00(7) . . ?
N32 Cu2 P22A 102.34(8) . . ?
N41 Cu2 P22A 98.76(12) . . ?
P21 Cu2 P22A 118.76(5) . . ?
N32 N31 C38 108.91(18) . . ?
N32 N31 C42 117.79(17) . . ?
C38 N31 C42 133.24(17) . . ?
N33 N32 N31 110.03(17) . . ?
N33 N32 Cu2 134.54(15) . . ?
N31 N32 Cu2 110.92(14) . . ?
N32 N33 C39 107.55(18) . . ?
C35 C34 C39 116.7(2) . . ?
C34 C35 C36 121.1(2) . . ?
C37 C36 C35 123.2(2) . . ?
C36 C37 C38 115.7(2) . . ?
N31 C38 C39 103.83(18) . . ?
N31 C38 C37 134.5(2) . . ?
C39 C38 C37 121.6(2) . . ?
N33 C39 C38 109.7(2) . . ?
N33 C39 C34 128.7(2) . . ?
C38 C39 C34 121.6(2) . . ?
C42 N41 C46 117.91(19) . . ?
C42 N41 Cu2 114.94(16) . . ?
C46 N41 Cu2 126.94(15) . . ?
N41 C42 C43 123.4(2) . . ?
N41 C42 N31 114.02(18) . . ?
C43 C42 N31 122.6(2) . . ?
C44 C43 C42 117.5(2) . . ?
C43 C44 C45 120.3(2) . . ?
C46 C45 C44 118.1(3) . . ?
N41 C46 C45 122.8(2) . . ?
C221 P21 C211 104.02(9) . . ?
C221 P21 C231 103.26(9) . . ?
C211 P21 C231 106.45(9) . . ?
C221 P21 Cu2 118.36(7) . . ?
C211 P21 Cu2 115.12(6) . . ?
C231 P21 Cu2 108.46(6) . . ?
C241 P22A C261 103.1(2) . . ?
C241 P22A C251 107.17(15) . . ?
C261 P22A C251 108.1(2) . . ?
C241 P22A Cu2 120.43(18) . . ?
C261 P22A Cu2 108.15(12) . . ?
C251 P22A Cu2 109.2(2) . . ?
C251 P22B C281 99.3(3) . . ?
C251 P22B C241 106.04(19) . . ?
C281 P22B C241 105.0(3) . . ?
C251 P22B Cu2 126.4(3) . . ?
C281 P22B Cu2 113.6(2) . . ?
C241 P22B Cu2 104.7(2) . . ?
C236 O2 C246 116.47(15) . . ?
C216 C211 C212 119.75(19) . . ?
C216 C211 P21 123.45(15) . . ?
C212 C211 P21 116.79(15) . . ?
C213 C212 C211 119.9(2) . . ?
C212 C213 C214 120.40(19) . . ?
C215 C214 C213 119.8(2) . . ?
C214 C215 C216 120.4(2) . . ?
C211 C216 C215 119.79(19) . . ?
C226 C221 C222 118.98(19) . . ?
C226 C221 P21 118.88(15) . . ?
C222 C221 P21 122.14(16) . . ?
C223 C222 C221 120.34(19) . . ?
C224 C223 C222 120.13(19) . . ?
C223 C224 C225 120.0(2) . . ?
C224 C225 C226 120.1(2) . . ?
C225 C226 C221 120.48(19) . . ?
C232 C231 C236 118.20(18) . . ?
C232 C231 P21 123.24(16) . . ?
C236 C231 P21 117.70(14) . . ?
C233 C232 C231 120.68(19) . . ?
C234 C233 C232 119.62(19) . . ?
C233 C234 C235 120.97(19) . . ?
C236 C235 C234 118.7(2) . . ?
C235 C236 O2 122.45(19) . . ?
C235 C236 C231 121.79(19) . . ?
O2 C236 C231 115.76(17) . . ?
C246 C241 C242 116.5(3) . . ?
C246 C241 P22A 119.50(18) . . ?
C242 C241 P22A 123.4(2) . . ?
C246 C241 P22B 119.90(18) . . ?
C242 C241 P22B 123.5(2) . . ?
C243 C242 C241 121.5(3) . . ?
C242 C243 C244 120.2(2) . . ?
C243 C244 C245 120.1(3) . . ?
C246 C245 C244 118.7(3) . . ?
C245 C246 C241 123.1(2) . . ?
C245 C246 O2 117.5(2) . . ?
C241 C246 O2 119.5(2) . . ?
C252 C251 C276 105.8(4) . . ?
C252 C251 C256 128.0(3) . . ?
C252 C251 P22B 114.0(3) . . ?
C276 C251 P22B 140.0(5) . . ?
C252 C251 P22A 121.1(2) . . ?
C256 C251 P22A 110.1(4) . . ?
C253 C252 C251 120.6(3) . . ?
C274 C253 C252 133.2(6) . . ?
C252 C253 C254 110.3(5) . . ?
C255 C254 C253 128.7(5) . . ?
C254 C255 C256 120.4(5) . . ?
C255 C256 C251 111.1(5) . . ?
C253 C274 C275 108.1(7) . . ?
C274 C275 C276 120.9(7) . . ?
C275 C276 C251 130.3(6) . . ?
C262 C261 C266 118.9 . . ?
C262 C261 P22A 118.9(2) . . ?
C266 C261 P22A 121.5(2) . . ?
C263 C262 C261 120.7 . . ?
C264 C263 C262 119.2 . . ?
C263 C264 C265 121.0 . . ?
C264 C265 C266 120.0 . . ?
C265 C266 C261 120.2 . . ?
C282 C281 C286 120.1(5) . . ?
C282 C281 P22B 119.3(5) . . ?
C286 C281 P22B 120.3(4) . . ?
C281 C282 C283 119.1(6) . . ?
C284 C283 C282 120.2(6) . . ?
C283 C284 C285 121.1(6) . . ?
C284 C285 C286 119.7(6) . . ?
C285 C286 C281 119.8(6) . . ?
F24 B2 F22A 131.0(5) . . ?
F24 B2 F23A 60.3(3) . . ?
F22A B2 F23A 109.4(4) . . ?
F24 B2 F22 120.6(3) . . ?
F22A B2 F22 22.8(3) . . ?
F23A B2 F22 125.3(3) . . ?
F24 B2 F21 108.9(2) . . ?
F22A B2 F21 115.2(4) . . ?
F23A B2 F21 121.2(3) . . ?
F22 B2 F21 109.9(3) . . ?
F24 B2 F23 109.0(3) . . ?
F22A B2 F23 81.6(3) . . ?
F23A B2 F23 48.8(3) . . ?
F22 B2 F23 104.3(2) . . ?
F21 B2 F23 102.6(2) . . ?
F24 B2 F24A 48.4(2) . . ?
F22A B2 F24A 98.4(4) . . ?
F23A B2 F24A 103.5(4) . . ?
F22 B2 F24A 78.7(3) . . ?
F21 B2 F24A 105.6(2) . . ?
F23 B2 F24A 148.7(3) . . ?
F22A F22 B2 73.0(14) . . ?
F22 F22A B2 84.2(15) . . ?
F23A F23 B2 59.8(3) . . ?
F23 F23A F24 129.5(4) . . ?
F23 F23A B2 71.4(4) . . ?
F24 F23A B2 58.4(3) . . ?
F24A F24 B2 77.8(3) . . ?
F24A F24 F23A 129.7(4) . . ?
B2 F24 F23A 61.3(3) . . ?
F24 F24A B2 53.8(2) . . ?
F12 B1 F14 108.7(3) . . ?
F12 B1 F11 108.4(2) . . ?
F14 B1 F11 112.2(3) . . ?
F12 B1 F13 109.3(2) . . ?
F14 B1 F13 109.6(2) . . ?
F11 B1 F13 108.6(3) . . ?

_refine_diff_density_max         0.520
_refine_diff_density_min         -0.940
_refine_diff_density_rms         0.062


