# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 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. 
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data_21043_a
_database_code_depnum_ccdc_archive 'CCDC 2076274'
loop_
_audit_author_name
_audit_author_address
'Brendan Graziano'
;University of Minnesota
United States of America
;
_audit_update_record             
;
2021-04-08 deposited with the CCDC.	2022-05-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        '[Cu(COD)2]BArF24'
_chemical_name_common            '[Cu(COD)2]BArF24'
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H12 B F24, C16 H24 Cu'
_chemical_formula_sum            'C48 H36 B Cu F24'
_chemical_formula_weight         1143.22

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_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'
'-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                   18.0783(8)
_cell_length_b                   19.0664(8)
_cell_length_c                   27.2154(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9380.8(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    125(2)
_cell_measurement_reflns_used    9981
_cell_measurement_theta_min      2.16
_cell_measurement_theta_max      25.71

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_F_000             4592
_exptl_transmission_factor_min   0.9309
_exptl_transmission_factor_max   0.9420
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.597
_shelx_estimated_absorpt_T_min   0.767
_shelx_estimated_absorpt_T_max   0.949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      125(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed tube'
_diffrn_measurement_device_type  'φ and ω scans'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            63016
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.136
_diffrn_reflns_theta_max         27.209
_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             10399
_reflns_number_gt                6965
_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       'APEX3, Bruker'
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Shelxle-(Rev. 825) (Huebschle, C. B.,2011)'
_computing_publication_material  ?
_refine_special_details          
;
The several CF3 groups in the BArF24 anion were 
Rotationally disordered and modeled in 3 components
using the PART command and SUMP.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0812P)²+29.1683P] 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         10399
_refine_ls_number_parameters     727
_refine_ls_number_restraints     83
_refine_ls_R_factor_all          0.1053
_refine_ls_R_factor_gt           0.0682
_refine_ls_wR_factor_ref         0.2119
_refine_ls_wR_factor_gt          0.1810
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.003
_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 0.78297(3) 0.89587(3) 0.58195(2) 0.03806(16) Uani 1 1 d . . . . .
B1 B 0.7264(2) 0.7474(2) 0.33015(15) 0.0281(9) Uani 1 1 d . . . . .
F4 F 0.8734(2) 1.03906(14) 0.36564(11) 0.0628(9) Uani 1 1 d . . . . .
F5 F 0.91364(19) 0.96286(17) 0.41625(11) 0.0635(9) Uani 1 1 d . . . . .
F6 F 0.79860(18) 0.98708(17) 0.41389(11) 0.0605(8) Uani 1 1 d . . . . .
F7 F 0.85029(18) 0.44138(13) 0.29965(10) 0.0539(7) Uani 1 1 d . . . . .
F8 F 0.75683(14) 0.48613(13) 0.26196(9) 0.0403(6) Uani 1 1 d . . . . .
F9 F 0.86695(15) 0.51256(14) 0.24005(9) 0.0476(7) Uani 1 1 d . . . . .
F10 F 0.97097(18) 0.56771(16) 0.43133(11) 0.0619(9) Uani 1 1 d . . . . .
F11 F 0.89159(19) 0.6318(2) 0.46801(10) 0.0733(10) Uani 1 1 d . . . . .
F12 F 0.97410(18) 0.67920(16) 0.42367(12) 0.0658(9) Uani 1 1 d . . . . .
F13 F 0.50875(15) 0.58369(14) 0.29511(10) 0.0507(7) Uani 1 1 d . . . . .
F14 F 0.50505(17) 0.58005(15) 0.21663(11) 0.0562(8) Uani 1 1 d . . . . .
F15 F 0.43303(14) 0.64960(14) 0.25536(12) 0.0517(7) Uani 1 1 d . . . . .
C17 C 0.7841(2) 0.8133(2) 0.32260(13) 0.0277(8) Uani 1 1 d . . . . .
C18 C 0.8291(2) 0.8146(2) 0.28079(14) 0.0296(8) Uani 1 1 d . . . . .
H18 H 0.824373 0.777904 0.257352 0.035 Uiso 1 1 calc R U . . .
F19 F 0.51993(15) 0.91799(14) 0.38471(10) 0.0496(7) Uani 1 1 d . . . . .
C19 C 0.8804(2) 0.8672(2) 0.27223(14) 0.0325(8) Uani 1 1 d . . . . .
F20 F 0.5278(3) 0.9187(2) 0.46321(13) 0.0993(15) Uani 1 1 d . . . . .
C20 C 0.8900(2) 0.9209(2) 0.30600(15) 0.0349(9) Uani 1 1 d . . . . .
H20 H 0.925048 0.957105 0.300400 0.042 Uiso 1 1 calc R U . . .
F21 F 0.4511(2) 0.8546(2) 0.42856(17) 0.0910(13) Uani 1 1 d . . . . .
C21 C 0.8472(2) 0.9203(2) 0.34794(15) 0.0330(8) Uani 1 1 d . . . . .
C22 C 0.7947(2) 0.8678(2) 0.35598(14) 0.0310(8) Uani 1 1 d . . . . .
H22 H 0.765466 0.869262 0.384970 0.037 Uiso 1 1 calc R U . . .
C23 C 0.8579(3) 0.9767(2) 0.38555(16) 0.0419(10) Uani 1 1 d . . . . .
C24 C 0.7790(2) 0.6779(2) 0.33575(14) 0.0281(8) Uani 1 1 d . . . . .
C25 C 0.7782(2) 0.6184(2) 0.30618(13) 0.0282(8) Uani 1 1 d . . . . .
H25 H 0.744600 0.616636 0.279384 0.034 Uiso 1 1 calc R U . . .
C26 C 0.8247(2) 0.5613(2) 0.31424(14) 0.0289(8) Uani 1 1 d . . . . .
C27 C 0.8743(2) 0.5613(2) 0.35322(14) 0.0312(8) Uani 1 1 d . . . . .
H27 H 0.905105 0.521914 0.359425 0.037 Uiso 1 1 calc R U . . .
C28 C 0.8774(2) 0.6205(2) 0.38288(14) 0.0323(8) Uani 1 1 d . . . . .
C29 C 0.8321(2) 0.6775(2) 0.37359(14) 0.0317(8) Uani 1 1 d . . . . .
H29 H 0.837120 0.718133 0.393571 0.038 Uiso 1 1 calc R U . . .
C31 C 0.9282(3) 0.6239(2) 0.42589(16) 0.0414(10) Uani 1 1 d . . . . .
C30 C 0.8245(2) 0.5007(2) 0.27972(14) 0.0333(9) Uani 1 1 d . . . . .
C32 C 0.6673(2) 0.7405(2) 0.28466(13) 0.0277(8) Uani 1 1 d . . . . .
C33 C 0.6627(2) 0.7857(2) 0.24450(14) 0.0313(8) Uani 1 1 d . . . . .
H33 H 0.697981 0.822321 0.241288 0.038 Uiso 1 1 calc R U . . .
C34 C 0.6076(2) 0.7785(2) 0.20881(14) 0.0324(8) Uani 1 1 d . . . . .
C35 C 0.5548(2) 0.7263(2) 0.21198(14) 0.0342(9) Uani 1 1 d . . . . .
H35 H 0.517220 0.721746 0.187799 0.041 Uiso 1 1 calc R U . . .
C36 C 0.5586(2) 0.6805(2) 0.25188(15) 0.0319(8) Uani 1 1 d . . . . .
C37 C 0.6134(2) 0.6868(2) 0.28683(14) 0.0288(8) Uani 1 1 d . . . . .
H37 H 0.615017 0.654100 0.313149 0.035 Uiso 1 1 calc R U . . .
C38 C 0.6062(3) 0.8279(2) 0.16661(16) 0.0427(10) Uani 1 1 d . . . . .
C40 C 0.5019(2) 0.6240(2) 0.25486(16) 0.0357(9) Uani 1 1 d . . . . .
C39 C 0.6750(2) 0.75583(19) 0.37986(13) 0.0282(8) Uani 1 1 d . . . . .
C41 C 0.6249(2) 0.8120(2) 0.38327(14) 0.0327(8) Uani 1 1 d . . . . .
H41 H 0.623590 0.845587 0.357523 0.039 Uiso 1 1 calc R U . . .
C42 C 0.5774(2) 0.8200(2) 0.42289(15) 0.0356(9) Uani 1 1 d . . . . .
C43 C 0.5776(3) 0.7724(2) 0.46114(14) 0.0376(9) Uani 1 1 d . . . . .
H43 H 0.546215 0.778766 0.488780 0.045 Uiso 1 1 calc R U . . .
C44 C 0.6247(2) 0.7153(2) 0.45824(14) 0.0339(9) Uani 1 1 d . . . . .
C45 C 0.6727(2) 0.7081(2) 0.41828(13) 0.0318(8) Uani 1 1 d . . . . .
H45 H 0.705144 0.668957 0.417433 0.038 Uiso 1 1 calc R U . . .
C46 C 0.5226(3) 0.8794(3) 0.42491(17) 0.0519(13) Uani 1 1 d . . . . .
C47 C 0.6242(3) 0.6610(3) 0.49803(16) 0.0438(11) Uani 1 1 d . . . . .
C49 C 0.9228(3) 0.8695(2) 0.22514(17) 0.0423(10) Uani 1 1 d . . . . .
C1 C 0.8058(4) 0.7803(3) 0.5869(3) 0.077(2) Uani 1 1 d . . . . .
H1 H 0.764917 0.752551 0.602275 0.092 Uiso 1 1 calc R U . . .
C2 C 0.8186(5) 0.7639(4) 0.5339(3) 0.089(2) Uani 1 1 d . . . . .
H2A H 0.838138 0.715485 0.531620 0.107 Uiso 1 1 calc R U . . .
H2AB H 0.770169 0.764511 0.516951 0.107 Uiso 1 1 calc R U . . .
C3 C 0.8700(5) 0.8112(5) 0.5066(3) 0.097(3) Uani 1 1 d . . . . .
H3A H 0.921475 0.799073 0.515527 0.116 Uiso 1 1 calc R U . . .
H3AB H 0.864085 0.802619 0.470935 0.116 Uiso 1 1 calc R U . . .
C4 C 0.8581(4) 0.8864(4) 0.5162(2) 0.080(2) Uani 1 1 d . . . . .
H4 H 0.841892 0.913986 0.486931 0.096 Uiso 1 1 calc R U . . .
C5 C 0.8940(4) 0.9253(4) 0.5518(3) 0.0751(18) Uani 1 1 d . . . . .
H5 H 0.899672 0.976200 0.543704 0.090 Uiso 1 1 calc R U . . .
C6 C 0.9450(4) 0.8995(4) 0.5902(3) 0.081(2) Uani 1 1 d . . . . .
H6A H 0.996059 0.902178 0.577127 0.098 Uiso 1 1 calc R U . . .
H6AB H 0.942126 0.931907 0.618548 0.098 Uiso 1 1 calc R U . . .
C7 C 0.9326(4) 0.8275(4) 0.6084(3) 0.0772(18) Uani 1 1 d . . . . .
H7A H 0.961857 0.820863 0.638765 0.093 Uiso 1 1 calc R U . . .
H7AB H 0.951490 0.794050 0.583592 0.093 Uiso 1 1 calc R U . . .
C8 C 0.8520(4) 0.8096(4) 0.6193(2) 0.0736(18) Uani 1 1 d . . . . .
H8 H 0.840204 0.800759 0.654691 0.088 Uiso 1 1 calc R U . . .
C9 C 0.6827(4) 0.9143(4) 0.6652(2) 0.0775(19) Uani 1 1 d . . . . .
H9A H 0.659747 0.941663 0.692149 0.093 Uiso 1 1 calc R U . . .
H9AB H 0.694449 0.867239 0.678474 0.093 Uiso 1 1 calc R U . . .
C10 C 0.6266(3) 0.9058(4) 0.6251(2) 0.0672(16) Uani 1 1 d . . . . .
H10A H 0.601448 0.951375 0.620021 0.081 Uiso 1 1 calc R U . . .
H10B H 0.588761 0.871720 0.636089 0.081 Uiso 1 1 calc R U . . .
C11 C 0.6572(3) 0.8816(3) 0.5768(2) 0.0541(13) Uani 1 1 d . . . . .
H11 H 0.641072 0.833526 0.566766 0.065 Uiso 1 1 calc R U . . .
C12 C 0.6802(3) 0.9219(4) 0.5400(2) 0.0670(17) Uani 1 1 d . . . . .
H12 H 0.676999 0.899334 0.506881 0.080 Uiso 1 1 calc R U . . .
C13 C 0.6843(5) 1.0011(4) 0.5388(3) 0.089(2) Uani 1 1 d . . . . .
H13A H 0.636270 1.019503 0.526914 0.106 Uiso 1 1 calc R U . . .
H13B H 0.722530 1.015114 0.514641 0.106 Uiso 1 1 calc R U . . .
C14 C 0.7022(5) 1.0360(3) 0.5883(3) 0.089(2) Uani 1 1 d . . . . .
H14A H 0.716823 1.085235 0.582115 0.107 Uiso 1 1 calc R U . . .
H14B H 0.656587 1.036890 0.608422 0.107 Uiso 1 1 calc R U . . .
C15 C 0.7619(4) 1.0016(3) 0.6176(3) 0.076(2) Uani 1 1 d . . . . .
H15 H 0.807168 1.030967 0.622430 0.091 Uiso 1 1 calc R U . . .
C16 C 0.7533(4) 0.9492(4) 0.6512(2) 0.0737(18) Uani 1 1 d . . . . .
H16 H 0.792612 0.947547 0.677033 0.088 Uiso 1 1 calc R U . . .
F1A F 0.9350(4) 0.8052(3) 0.2054(2) 0.0507(14) Uani 0.624(7) 1 d D U P A 1
F2A F 0.9912(3) 0.8966(4) 0.2302(2) 0.0565(15) Uani 0.624(7) 1 d D U P A 1
F3A F 0.8893(4) 0.9078(5) 0.1919(2) 0.0551(15) Uani 0.624(7) 1 d D U P A 1
F1B F 0.8726(8) 0.8694(12) 0.1843(7) 0.0565(15) Uani 0.190(6) 1 d D . P A 2
F2B F 0.9651(11) 0.9257(9) 0.2181(6) 0.0507(14) Uani 0.190(6) 1 d D . P A 2
F3B F 0.9646(11) 0.8153(11) 0.2187(7) 0.0551(15) Uani 0.190(6) 1 d D . P A 2
F1C F 0.9047(11) 0.8195(11) 0.1945(8) 0.0565(15) Uani 0.187(7) 1 d D . P A 3
F2C F 0.9957(11) 0.8687(13) 0.2327(8) 0.0551(15) Uani 0.187(7) 1 d D . P A 3
F3C F 0.9126(12) 0.9331(9) 0.2003(7) 0.0507(14) Uani 0.187(7) 1 d D . P A 3
F16A F 0.5508(5) 0.8169(5) 0.1347(3) 0.0585(18) Uani 0.634(10) 1 d D U P B 1
F17A F 0.6689(4) 0.8295(5) 0.1413(3) 0.0545(16) Uani 0.634(10) 1 d D U P B 1
F18A F 0.5946(6) 0.8952(3) 0.1803(2) 0.0536(15) Uani 0.634(10) 1 d D U P B 1
F16B F 0.5624(15) 0.8774(14) 0.1699(9) 0.0545(16) Uani 0.145(7) 1 d D . P B 2
F17B F 0.6763(12) 0.8556(15) 0.1559(9) 0.0585(18) Uani 0.145(7) 1 d D . P B 2
F18B F 0.5923(17) 0.7907(10) 0.1244(7) 0.0536(15) Uani 0.145(7) 1 d D . P B 2
F16C F 0.6483(12) 0.8031(9) 0.1303(6) 0.0536(15) Uani 0.222(11) 1 d D . P B 3
F17C F 0.6310(13) 0.8940(9) 0.1784(6) 0.0585(18) Uani 0.222(11) 1 d D . P B 3
F18C F 0.5393(10) 0.8391(12) 0.1478(7) 0.0545(16) Uani 0.222(11) 1 d D . P B 3
F22A F 0.6779(5) 0.6671(5) 0.5298(3) 0.077(2) Uani 0.624(7) 1 d D U P A 1
F23A F 0.5624(5) 0.6607(5) 0.5255(3) 0.071(2) Uani 0.624(7) 1 d D U P A 1
F24A F 0.6278(6) 0.5956(3) 0.4814(2) 0.0666(18) Uani 0.624(7) 1 d D U P A 1
F22B F 0.5860(19) 0.6044(15) 0.4831(11) 0.077(2) Uani 0.190(6) 1 d D . P A 2
F23B F 0.6935(11) 0.6386(17) 0.5074(11) 0.071(2) Uani 0.190(6) 1 d D . P A 2
F24B F 0.596(2) 0.6843(12) 0.5376(8) 0.0666(18) Uani 0.190(6) 1 d D . P A 2
F22C F 0.636(2) 0.6957(10) 0.5417(7) 0.0666(18) Uani 0.187(7) 1 d D . P A 3
F23C F 0.6775(17) 0.6135(15) 0.4935(9) 0.071(2) Uani 0.187(7) 1 d D . P A 3
F24C F 0.5623(15) 0.6304(18) 0.5041(12) 0.077(2) Uani 0.187(7) 1 d D . P A 3


_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 C16 2.207(5) . ?
Cu1 C12 2.237(5) . ?
Cu1 C5 2.241(6) . ?
Cu1 C1 2.247(6) . ?
Cu1 C4 2.254(6) . ?
Cu1 C15 2.270(6) . ?
Cu1 C11 2.294(5) . ?
Cu1 C8 2.302(6) . ?
B1 C24 1.638(6) . ?
B1 C32 1.640(5) . ?
B1 C17 1.645(6) . ?
B1 C39 1.649(6) . ?
F4 C23 1.336(5) . ?
F5 C23 1.335(5) . ?
F6 C23 1.336(6) . ?
F7 C30 1.339(5) . ?
F8 C30 1.345(5) . ?
F9 C30 1.343(5) . ?
F10 C31 1.330(5) . ?
F11 C31 1.332(6) . ?
F12 C31 1.342(6) . ?
F13 C40 1.343(5) . ?
F14 C40 1.337(5) . ?
F15 C40 1.338(5) . ?
C17 C22 1.394(5) . ?
C17 C18 1.400(5) . ?
C18 C19 1.387(6) . ?
C18 H18 0.9500 . ?
F19 C46 1.319(5) . ?
C19 C20 1.386(6) . ?
C19 C49 1.494(6) . ?
F20 C46 1.287(6) . ?
C20 C21 1.378(6) . ?
C20 H20 0.9500 . ?
F21 C46 1.379(7) . ?
C21 C22 1.397(5) . ?
C21 C23 1.498(6) . ?
C22 H22 0.9500 . ?
C24 C25 1.391(5) . ?
C24 C29 1.408(5) . ?
C25 C26 1.393(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.389(5) . ?
C26 C30 1.489(5) . ?
C27 C28 1.390(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.384(6) . ?
C28 C31 1.489(6) . ?
C29 H29 0.9500 . ?
C32 C33 1.394(5) . ?
C32 C37 1.415(5) . ?
C33 C34 1.398(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.381(6) . ?
C34 C38 1.486(6) . ?
C35 C36 1.395(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.379(5) . ?
C36 C40 1.489(6) . ?
C37 H37 0.9500 . ?
C38 F16B 1.23(2) . ?
C38 F17A 1.326(7) . ?
C38 F18C 1.331(19) . ?
C38 F16C 1.334(16) . ?
C38 F16A 1.343(7) . ?
C38 F18A 1.351(7) . ?
C38 F18B 1.37(2) . ?
C38 F17C 1.374(17) . ?
C38 F17B 1.40(2) . ?
C39 C45 1.386(5) . ?
C39 C41 1.405(6) . ?
C41 C42 1.388(6) . ?
C41 H41 0.9500 . ?
C42 C43 1.381(6) . ?
C42 C46 1.505(7) . ?
C43 C44 1.385(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.399(6) . ?
C44 C47 1.498(6) . ?
C45 H45 0.9500 . ?
C47 F24B 1.27(2) . ?
C47 F24C 1.27(2) . ?
C47 F22A 1.305(7) . ?
C47 F23C 1.33(2) . ?
C47 F24A 1.327(7) . ?
C47 F22B 1.34(2) . ?
C47 F23A 1.345(7) . ?
C47 F23B 1.35(2) . ?
C47 F22C 1.376(19) . ?
C49 F3B 1.292(18) . ?
C49 F1C 1.309(19) . ?
C49 F3A 1.312(6) . ?
C49 F2B 1.330(16) . ?
C49 F2C 1.33(2) . ?
C49 F2A 1.347(7) . ?
C49 F1A 1.356(7) . ?
C49 F3C 1.400(18) . ?
C49 F1B 1.435(17) . ?
C1 C8 1.338(9) . ?
C1 C2 1.494(10) . ?
C1 H1 1.0000 . ?
C2 C3 1.493(11) . ?
C2 H2A 0.9900 . ?
C2 H2AB 0.9900 . ?
C3 C4 1.471(10) . ?
C3 H3A 0.9900 . ?
C3 H3AB 0.9900 . ?
C4 C5 1.382(10) . ?
C4 H4 1.0000 . ?
C5 C6 1.478(10) . ?
C5 H5 1.0000 . ?
C6 C7 1.476(10) . ?
C6 H6A 0.9900 . ?
C6 H6AB 0.9900 . ?
C7 C8 1.525(10) . ?
C7 H7A 0.9900 . ?
C7 H7AB 0.9900 . ?
C8 H8 1.0000 . ?
C9 C16 1.491(9) . ?
C9 C10 1.499(8) . ?
C9 H9A 0.9900 . ?
C9 H9AB 0.9900 . ?
C10 C11 1.499(8) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.330(8) . ?
C11 H11 1.0000 . ?
C12 C13 1.513(10) . ?
C12 H12 1.0000 . ?
C13 C14 1.539(11) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.492(11) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.363(10) . ?
C15 H15 1.0000 . ?
C16 H16 1.0000 . ?

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
C16 Cu1 C12 97.6(2) . . ?
C16 Cu1 C5 114.5(3) . . ?
C12 Cu1 C5 120.1(3) . . ?
C16 Cu1 C1 116.4(3) . . ?
C12 Cu1 C1 113.7(3) . . ?
C5 Cu1 C1 95.9(3) . . ?
C16 Cu1 C4 149.4(3) . . ?
C12 Cu1 C4 96.5(2) . . ?
C5 Cu1 C4 35.8(3) . . ?
C1 Cu1 C4 81.8(3) . . ?
C16 Cu1 C15 35.4(3) . . ?
C12 Cu1 C15 83.2(3) . . ?
C5 Cu1 C15 94.8(3) . . ?
C1 Cu1 C15 151.2(3) . . ?
C4 Cu1 C15 120.8(3) . . ?
C16 Cu1 C11 82.3(2) . . ?
C12 Cu1 C11 34.1(2) . . ?
C5 Cu1 C11 153.6(2) . . ?
C1 Cu1 C11 94.0(2) . . ?
C4 Cu1 C11 122.7(2) . . ?
C15 Cu1 C11 88.0(2) . . ?
C16 Cu1 C8 94.8(3) . . ?
C12 Cu1 C8 146.6(3) . . ?
C5 Cu1 C8 81.7(3) . . ?
C1 Cu1 C8 34.2(2) . . ?
C4 Cu1 C8 88.1(2) . . ?
C15 Cu1 C8 122.4(3) . . ?
C11 Cu1 C8 118.7(2) . . ?
C24 B1 C32 112.6(3) . . ?
C24 B1 C17 105.1(3) . . ?
C32 B1 C17 112.3(3) . . ?
C24 B1 C39 109.3(3) . . ?
C32 B1 C39 105.1(3) . . ?
C17 B1 C39 112.6(3) . . ?
C22 C17 C18 115.9(3) . . ?
C22 C17 B1 125.1(3) . . ?
C18 C17 B1 118.9(3) . . ?
C19 C18 C17 122.6(4) . . ?
C19 C18 H18 118.7 . . ?
C17 C18 H18 118.7 . . ?
C20 C19 C18 120.4(4) . . ?
C20 C19 C49 118.9(4) . . ?
C18 C19 C49 120.5(4) . . ?
C21 C20 C19 118.2(4) . . ?
C21 C20 H20 120.9 . . ?
C19 C20 H20 120.9 . . ?
C20 C21 C22 121.1(4) . . ?
C20 C21 C23 119.2(4) . . ?
C22 C21 C23 119.7(4) . . ?
C17 C22 C21 121.7(4) . . ?
C17 C22 H22 119.1 . . ?
C21 C22 H22 119.1 . . ?
F5 C23 F6 105.9(4) . . ?
F5 C23 F4 105.8(4) . . ?
F6 C23 F4 105.7(4) . . ?
F5 C23 C21 112.5(4) . . ?
F6 C23 C21 113.4(4) . . ?
F4 C23 C21 112.9(4) . . ?
C25 C24 C29 115.2(4) . . ?
C25 C24 B1 126.8(3) . . ?
C29 C24 B1 117.9(3) . . ?
C24 C25 C26 122.7(3) . . ?
C24 C25 H25 118.7 . . ?
C26 C25 H25 118.6 . . ?
C27 C26 C25 120.7(4) . . ?
C27 C26 C30 118.9(4) . . ?
C25 C26 C30 120.4(3) . . ?
C26 C27 C28 118.0(4) . . ?
C26 C27 H27 121.0 . . ?
C28 C27 H27 121.0 . . ?
C29 C28 C27 120.6(4) . . ?
C29 C28 C31 118.3(4) . . ?
C27 C28 C31 121.1(4) . . ?
C28 C29 C24 122.7(4) . . ?
C28 C29 H29 118.6 . . ?
C24 C29 H29 118.6 . . ?
F10 C31 F11 106.5(4) . . ?
F10 C31 F12 106.2(4) . . ?
F11 C31 F12 104.9(4) . . ?
F10 C31 C28 114.3(4) . . ?
F11 C31 C28 112.0(4) . . ?
F12 C31 C28 112.3(4) . . ?
F7 C30 F9 105.6(3) . . ?
F7 C30 F8 106.7(3) . . ?
F9 C30 F8 105.4(3) . . ?
F7 C30 C26 113.5(3) . . ?
F9 C30 C26 112.1(3) . . ?
F8 C30 C26 112.9(3) . . ?
C33 C32 C37 116.0(3) . . ?
C33 C32 B1 125.6(3) . . ?
C37 C32 B1 118.3(3) . . ?
C32 C33 C34 121.8(4) . . ?
C32 C33 H33 119.1 . . ?
C34 C33 H33 119.1 . . ?
C35 C34 C33 121.3(4) . . ?
C35 C34 C38 119.6(4) . . ?
C33 C34 C38 119.1(4) . . ?
C34 C35 C36 117.8(4) . . ?
C34 C35 H35 121.1 . . ?
C36 C35 H35 121.1 . . ?
C37 C36 C35 121.2(4) . . ?
C37 C36 C40 121.3(4) . . ?
C35 C36 C40 117.5(4) . . ?
C36 C37 C32 122.0(3) . . ?
C36 C37 H37 119.0 . . ?
C32 C37 H37 119.0 . . ?
F18C C38 F16C 106.9(10) . . ?
F17A C38 F16A 107.8(5) . . ?
F17A C38 F18A 104.7(5) . . ?
F16A C38 F18A 102.2(5) . . ?
F16B C38 F18B 109.7(15) . . ?
F18C C38 F17C 103.9(10) . . ?
F16C C38 F17C 108.2(11) . . ?
F16B C38 F17B 107.9(15) . . ?
F18B C38 F17B 100.7(14) . . ?
F16B C38 C34 116.1(11) . . ?
F17A C38 C34 113.6(4) . . ?
F18C C38 C34 114.4(8) . . ?
F16C C38 C34 109.7(7) . . ?
F16A C38 C34 114.3(4) . . ?
F18A C38 C34 113.1(4) . . ?
F18B C38 C34 108.8(9) . . ?
F17C C38 C34 113.2(7) . . ?
F17B C38 C34 112.5(9) . . ?
F14 C40 F15 106.0(3) . . ?
F14 C40 F13 105.8(3) . . ?
F15 C40 F13 106.6(4) . . ?
F14 C40 C36 112.4(4) . . ?
F15 C40 C36 112.1(3) . . ?
F13 C40 C36 113.3(3) . . ?
C45 C39 C41 115.5(4) . . ?
C45 C39 B1 124.9(4) . . ?
C41 C39 B1 119.5(3) . . ?
C42 C41 C39 122.4(4) . . ?
C42 C41 H41 118.8 . . ?
C39 C41 H41 118.8 . . ?
C43 C42 C41 120.7(4) . . ?
C43 C42 C46 117.9(4) . . ?
C41 C42 C46 121.3(4) . . ?
C42 C43 C44 118.4(4) . . ?
C42 C43 H43 120.8 . . ?
C44 C43 H43 120.8 . . ?
C43 C44 C45 120.2(4) . . ?
C43 C44 C47 120.0(4) . . ?
C45 C44 C47 119.9(4) . . ?
C39 C45 C44 122.8(4) . . ?
C39 C45 H45 118.6 . . ?
C44 C45 H45 118.6 . . ?
F20 C46 F19 110.5(4) . . ?
F20 C46 F21 102.1(5) . . ?
F19 C46 F21 102.5(5) . . ?
F20 C46 C42 114.7(5) . . ?
F19 C46 C42 114.4(4) . . ?
F21 C46 C42 111.2(4) . . ?
F24C C47 F23C 109.7(16) . . ?
F22A C47 F24A 105.9(6) . . ?
F24B C47 F22B 109.3(15) . . ?
F22A C47 F23A 104.6(5) . . ?
F24A C47 F23A 103.1(5) . . ?
F24B C47 F23B 108.9(15) . . ?
F22B C47 F23B 106.3(14) . . ?
F24C C47 F22C 103.9(15) . . ?
F23C C47 F22C 107.4(15) . . ?
F24B C47 C44 111.8(10) . . ?
F24C C47 C44 114.5(10) . . ?
F22A C47 C44 114.4(4) . . ?
F23C C47 C44 113.6(9) . . ?
F24A C47 C44 113.7(4) . . ?
F22B C47 C44 109.8(10) . . ?
F23A C47 C44 114.1(4) . . ?
F23B C47 C44 110.6(9) . . ?
F22C C47 C44 106.9(8) . . ?
F3B C49 F2B 106.7(11) . . ?
F1C C49 F2C 109.7(13) . . ?
F3A C49 F2A 106.3(5) . . ?
F3A C49 F1A 107.7(5) . . ?
F2A C49 F1A 103.8(5) . . ?
F1C C49 F3C 106.9(12) . . ?
F2C C49 F3C 102.3(11) . . ?
F3B C49 F1B 105.3(12) . . ?
F2B C49 F1B 104.6(10) . . ?
F3B C49 C19 113.2(8) . . ?
F1C C49 C19 113.4(8) . . ?
F3A C49 C19 111.8(4) . . ?
F2B C49 C19 116.2(7) . . ?
F2C C49 C19 112.0(10) . . ?
F2A C49 C19 113.2(5) . . ?
F1A C49 C19 113.4(4) . . ?
F3C C49 C19 111.8(8) . . ?
F1B C49 C19 109.9(7) . . ?
C8 C1 C2 128.9(7) . . ?
C8 C1 Cu1 75.2(4) . . ?
C2 C1 Cu1 100.1(4) . . ?
C8 C1 H1 114.0 . . ?
C2 C1 H1 114.0 . . ?
Cu1 C1 H1 114.0 . . ?
C3 C2 C1 116.8(6) . . ?
C3 C2 H2A 108.1 . . ?
C1 C2 H2A 108.1 . . ?
C3 C2 H2AB 108.1 . . ?
C1 C2 H2AB 108.1 . . ?
H2A C2 H2AB 107.3 . . ?
C4 C3 C2 114.2(6) . . ?
C4 C3 H3A 108.7 . . ?
C2 C3 H3A 108.7 . . ?
C4 C3 H3AB 108.7 . . ?
C2 C3 H3AB 108.7 . . ?
H3A C3 H3AB 107.6 . . ?
C5 C4 C3 125.5(7) . . ?
C5 C4 Cu1 71.6(3) . . ?
C3 C4 Cu1 107.9(5) . . ?
C5 C4 H4 114.4 . . ?
C3 C4 H4 114.4 . . ?
Cu1 C4 H4 114.4 . . ?
C4 C5 C6 127.5(7) . . ?
C4 C5 Cu1 72.6(4) . . ?
C6 C5 Cu1 102.5(4) . . ?
C4 C5 H5 114.5 . . ?
C6 C5 H5 114.5 . . ?
Cu1 C5 H5 114.5 . . ?
C7 C6 C5 116.9(6) . . ?
C7 C6 H6A 108.1 . . ?
C5 C6 H6A 108.1 . . ?
C7 C6 H6AB 108.1 . . ?
C5 C6 H6AB 108.1 . . ?
H6A C6 H6AB 107.3 . . ?
C6 C7 C8 114.8(6) . . ?
C6 C7 H7A 108.6 . . ?
C8 C7 H7A 108.6 . . ?
C6 C7 H7AB 108.6 . . ?
C8 C7 H7AB 108.6 . . ?
H7A C7 H7AB 107.5 . . ?
C1 C8 C7 124.1(6) . . ?
C1 C8 Cu1 70.7(4) . . ?
C7 C8 Cu1 105.7(4) . . ?
C1 C8 H8 115.5 . . ?
C7 C8 H8 115.5 . . ?
Cu1 C8 H8 115.5 . . ?
C16 C9 C10 116.1(5) . . ?
C16 C9 H9A 108.3 . . ?
C10 C9 H9A 108.3 . . ?
C16 C9 H9AB 108.3 . . ?
C10 C9 H9AB 108.3 . . ?
H9A C9 H9AB 107.4 . . ?
C9 C10 C11 115.0(5) . . ?
C9 C10 H10A 108.5 . . ?
C11 C10 H10A 108.5 . . ?
C9 C10 H10B 108.5 . . ?
C11 C10 H10B 108.5 . . ?
H10A C10 H10B 107.5 . . ?
C12 C11 C10 126.7(6) . . ?
C12 C11 Cu1 70.6(3) . . ?
C10 C11 Cu1 106.0(3) . . ?
C12 C11 H11 114.5 . . ?
C10 C11 H11 114.5 . . ?
Cu1 C11 H11 114.5 . . ?
C11 C12 C13 127.5(6) . . ?
C11 C12 Cu1 75.3(3) . . ?
C13 C12 Cu1 101.1(4) . . ?
C11 C12 H12 114.4 . . ?
C13 C12 H12 114.4 . . ?
Cu1 C12 H12 114.4 . . ?
C12 C13 C14 115.0(5) . . ?
C12 C13 H13A 108.5 . . ?
C14 C13 H13A 108.5 . . ?
C12 C13 H13B 108.5 . . ?
C14 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
C15 C14 C13 115.5(6) . . ?
C15 C14 H14A 108.4 . . ?
C13 C14 H14A 108.4 . . ?
C15 C14 H14B 108.4 . . ?
C13 C14 H14B 108.4 . . ?
H14A C14 H14B 107.5 . . ?
C16 C15 C14 126.7(6) . . ?
C16 C15 Cu1 69.8(3) . . ?
C14 C15 Cu1 106.4(4) . . ?
C16 C15 H15 114.6 . . ?
C14 C15 H15 114.6 . . ?
Cu1 C15 H15 114.6 . . ?
C15 C16 C9 126.6(7) . . ?
C15 C16 Cu1 74.8(3) . . ?
C9 C16 Cu1 102.8(4) . . ?
C15 C16 H16 114.5 . . ?
C9 C16 H16 114.5 . . ?
Cu1 C16 H16 114.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C24 B1 C17 C22 -113.3(4) . . . . ?
C32 B1 C17 C22 124.0(4) . . . . ?
C39 B1 C17 C22 5.6(5) . . . . ?
C24 B1 C17 C18 63.7(4) . . . . ?
C32 B1 C17 C18 -59.0(4) . . . . ?
C39 B1 C17 C18 -177.4(3) . . . . ?
C22 C17 C18 C19 -1.2(6) . . . . ?
B1 C17 C18 C19 -178.4(3) . . . . ?
C17 C18 C19 C20 1.3(6) . . . . ?
C17 C18 C19 C49 -175.0(4) . . . . ?
C18 C19 C20 C21 -0.1(6) . . . . ?
C49 C19 C20 C21 176.2(4) . . . . ?
C19 C20 C21 C22 -1.1(6) . . . . ?
C19 C20 C21 C23 178.5(4) . . . . ?
C18 C17 C22 C21 0.0(6) . . . . ?
B1 C17 C22 C21 177.0(4) . . . . ?
C20 C21 C22 C17 1.1(6) . . . . ?
C23 C21 C22 C17 -178.4(4) . . . . ?
C20 C21 C23 F5 -83.6(5) . . . . ?
C22 C21 C23 F5 96.0(5) . . . . ?
C20 C21 C23 F6 156.2(4) . . . . ?
C22 C21 C23 F6 -24.2(6) . . . . ?
C20 C21 C23 F4 36.0(6) . . . . ?
C22 C21 C23 F4 -144.4(4) . . . . ?
C32 B1 C24 C25 1.3(5) . . . . ?
C17 B1 C24 C25 -121.2(4) . . . . ?
C39 B1 C24 C25 117.7(4) . . . . ?
C32 B1 C24 C29 180.0(3) . . . . ?
C17 B1 C24 C29 57.4(4) . . . . ?
C39 B1 C24 C29 -63.7(4) . . . . ?
C29 C24 C25 C26 2.2(5) . . . . ?
B1 C24 C25 C26 -179.1(4) . . . . ?
C24 C25 C26 C27 0.6(6) . . . . ?
C24 C25 C26 C30 -176.4(4) . . . . ?
C25 C26 C27 C28 -1.8(6) . . . . ?
C30 C26 C27 C28 175.3(4) . . . . ?
C26 C27 C28 C29 0.1(6) . . . . ?
C26 C27 C28 C31 178.9(4) . . . . ?
C27 C28 C29 C24 2.8(6) . . . . ?
C31 C28 C29 C24 -176.0(4) . . . . ?
C25 C24 C29 C28 -3.9(6) . . . . ?
B1 C24 C29 C28 177.3(4) . . . . ?
C29 C28 C31 F10 -178.4(4) . . . . ?
C27 C28 C31 F10 2.8(6) . . . . ?
C29 C28 C31 F11 60.4(5) . . . . ?
C27 C28 C31 F11 -118.4(4) . . . . ?
C29 C28 C31 F12 -57.3(5) . . . . ?
C27 C28 C31 F12 123.8(4) . . . . ?
C27 C26 C30 F7 25.0(5) . . . . ?
C25 C26 C30 F7 -157.9(4) . . . . ?
C27 C26 C30 F9 -94.5(4) . . . . ?
C25 C26 C30 F9 82.6(5) . . . . ?
C27 C26 C30 F8 146.6(3) . . . . ?
C25 C26 C30 F8 -36.3(5) . . . . ?
C24 B1 C32 C33 -120.8(4) . . . . ?
C17 B1 C32 C33 -2.3(5) . . . . ?
C39 B1 C32 C33 120.4(4) . . . . ?
C24 B1 C32 C37 62.8(4) . . . . ?
C17 B1 C32 C37 -178.7(3) . . . . ?
C39 B1 C32 C37 -56.0(4) . . . . ?
C37 C32 C33 C34 0.5(6) . . . . ?
B1 C32 C33 C34 -175.9(4) . . . . ?
C32 C33 C34 C35 0.4(6) . . . . ?
C32 C33 C34 C38 -179.4(4) . . . . ?
C33 C34 C35 C36 -0.4(6) . . . . ?
C38 C34 C35 C36 179.3(4) . . . . ?
C34 C35 C36 C37 -0.4(6) . . . . ?
C34 C35 C36 C40 -179.5(4) . . . . ?
C35 C36 C37 C32 1.4(6) . . . . ?
C40 C36 C37 C32 -179.6(4) . . . . ?
C33 C32 C37 C36 -1.4(6) . . . . ?
B1 C32 C37 C36 175.4(4) . . . . ?
C35 C34 C38 F16B 81.6(19) . . . . ?
C33 C34 C38 F16B -98.7(19) . . . . ?
C35 C34 C38 F17A -123.5(7) . . . . ?
C33 C34 C38 F17A 56.2(7) . . . . ?
C35 C34 C38 F18C 28.9(13) . . . . ?
C33 C34 C38 F18C -151.4(12) . . . . ?
C35 C34 C38 F16C -91.3(12) . . . . ?
C33 C34 C38 F16C 88.5(12) . . . . ?
C35 C34 C38 F16A 0.8(8) . . . . ?
C33 C34 C38 F16A -179.5(7) . . . . ?
C35 C34 C38 F18A 117.2(7) . . . . ?
C33 C34 C38 F18A -63.0(7) . . . . ?
C35 C34 C38 F18B -42.7(15) . . . . ?
C33 C34 C38 F18B 137.0(15) . . . . ?
C35 C34 C38 F17C 147.7(13) . . . . ?
C33 C34 C38 F17C -32.5(13) . . . . ?
C35 C34 C38 F17B -153.4(14) . . . . ?
C33 C34 C38 F17B 26.3(15) . . . . ?
C37 C36 C40 F14 -117.3(4) . . . . ?
C35 C36 C40 F14 61.8(5) . . . . ?
C37 C36 C40 F15 123.3(4) . . . . ?
C35 C36 C40 F15 -57.6(5) . . . . ?
C37 C36 C40 F13 2.6(6) . . . . ?
C35 C36 C40 F13 -178.3(4) . . . . ?
C24 B1 C39 C45 -5.0(5) . . . . ?
C32 B1 C39 C45 116.1(4) . . . . ?
C17 B1 C39 C45 -121.4(4) . . . . ?
C24 B1 C39 C41 -179.7(3) . . . . ?
C32 B1 C39 C41 -58.7(4) . . . . ?
C17 B1 C39 C41 63.9(4) . . . . ?
C45 C39 C41 C42 1.3(6) . . . . ?
B1 C39 C41 C42 176.5(4) . . . . ?
C39 C41 C42 C43 0.1(6) . . . . ?
C39 C41 C42 C46 -178.1(4) . . . . ?
C41 C42 C43 C44 -2.1(6) . . . . ?
C46 C42 C43 C44 176.2(4) . . . . ?
C42 C43 C44 C45 2.6(6) . . . . ?
C42 C43 C44 C47 -177.5(4) . . . . ?
C41 C39 C45 C44 -0.8(6) . . . . ?
B1 C39 C45 C44 -175.7(4) . . . . ?
C43 C44 C45 C39 -1.2(6) . . . . ?
C47 C44 C45 C39 178.9(4) . . . . ?
C43 C42 C46 F20 58.0(6) . . . . ?
C41 C42 C46 F20 -123.7(5) . . . . ?
C43 C42 C46 F19 -172.8(4) . . . . ?
C41 C42 C46 F19 5.5(7) . . . . ?
C43 C42 C46 F21 -57.2(6) . . . . ?
C41 C42 C46 F21 121.0(5) . . . . ?
C43 C44 C47 F24B -20(2) . . . . ?
C45 C44 C47 F24B 160(2) . . . . ?
C43 C44 C47 F24C 60(2) . . . . ?
C45 C44 C47 F24C -120(2) . . . . ?
C43 C44 C47 F22A -100.4(8) . . . . ?
C45 C44 C47 F22A 79.5(8) . . . . ?
C43 C44 C47 F23C -172.9(19) . . . . ?
C45 C44 C47 F23C 7.0(19) . . . . ?
C43 C44 C47 F24A 137.8(7) . . . . ?
C45 C44 C47 F24A -42.3(8) . . . . ?
C43 C44 C47 F22B 102(2) . . . . ?
C45 C44 C47 F22B -79(2) . . . . ?
C43 C44 C47 F23A 19.9(8) . . . . ?
C45 C44 C47 F23A -160.2(7) . . . . ?
C43 C44 C47 F23B -141.4(18) . . . . ?
C45 C44 C47 F23B 38.5(18) . . . . ?
C43 C44 C47 F22C -54.5(17) . . . . ?
C45 C44 C47 F22C 125.4(17) . . . . ?
C20 C19 C49 F3B 121.2(12) . . . . ?
C18 C19 C49 F3B -62.5(13) . . . . ?
C20 C19 C49 F1C -174.6(12) . . . . ?
C18 C19 C49 F1C 1.7(13) . . . . ?
C20 C19 C49 F3A -84.8(7) . . . . ?
C18 C19 C49 F3A 91.5(7) . . . . ?
C20 C19 C49 F2B -2.9(12) . . . . ?
C18 C19 C49 F2B 173.4(11) . . . . ?
C20 C19 C49 F2C 60.5(12) . . . . ?
C18 C19 C49 F2C -123.1(12) . . . . ?
C20 C19 C49 F2A 35.3(7) . . . . ?
C18 C19 C49 F2A -148.4(5) . . . . ?
C20 C19 C49 F1A 153.2(5) . . . . ?
C18 C19 C49 F1A -30.4(7) . . . . ?
C20 C19 C49 F3C -53.6(12) . . . . ?
C18 C19 C49 F3C 122.7(11) . . . . ?
C20 C19 C49 F1B -121.4(10) . . . . ?
C18 C19 C49 F1B 54.9(11) . . . . ?
C8 C1 C2 C3 -31.0(11) . . . . ?
Cu1 C1 C2 C3 48.0(8) . . . . ?
C1 C2 C3 C4 -44.3(10) . . . . ?
C2 C3 C4 C5 92.4(9) . . . . ?
C2 C3 C4 Cu1 12.6(8) . . . . ?
C3 C4 C5 C6 -6.6(11) . . . . ?
Cu1 C4 C5 C6 92.6(6) . . . . ?
C3 C4 C5 Cu1 -99.2(7) . . . . ?
C4 C5 C6 C7 -30.2(10) . . . . ?
Cu1 C5 C6 C7 47.3(7) . . . . ?
C5 C6 C7 C8 -45.0(9) . . . . ?
C2 C1 C8 C7 -5.2(11) . . . . ?
Cu1 C1 C8 C7 -96.3(6) . . . . ?
C2 C1 C8 Cu1 91.1(7) . . . . ?
C6 C7 C8 C1 92.1(8) . . . . ?
C6 C7 C8 Cu1 15.1(7) . . . . ?
C16 C9 C10 C11 43.5(9) . . . . ?
C9 C10 C11 C12 -91.8(8) . . . . ?
C9 C10 C11 Cu1 -14.4(7) . . . . ?
C10 C11 C12 C13 3.0(10) . . . . ?
Cu1 C11 C12 C13 -92.8(7) . . . . ?
C10 C11 C12 Cu1 95.9(5) . . . . ?
C11 C12 C13 C14 33.0(10) . . . . ?
Cu1 C12 C13 C14 -46.8(7) . . . . ?
C12 C13 C14 C15 43.1(10) . . . . ?
C13 C14 C15 C16 -89.1(9) . . . . ?
C13 C14 C15 Cu1 -12.4(8) . . . . ?
C14 C15 C16 C9 1.0(11) . . . . ?
Cu1 C15 C16 C9 -94.8(6) . . . . ?
C14 C15 C16 Cu1 95.8(6) . . . . ?
C10 C9 C16 C15 34.2(10) . . . . ?
C10 C9 C16 Cu1 -46.2(7) . . . . ?

_refine_diff_density_max         1.542
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.087


# start Validation Reply Form
_vrf_PLAT094_21043_a             
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       2.41 Report
RESPONSE: There is still residual electron density for disorder 
found in the CF3 groups, however it was unmodelable.
;
_vrf_PLAT234_21043_a             
;
PROBLEM: Large Hirshfeld Difference C1       --C2       .       0.18 Ang.  
RESPONSE: There is likely disorder in the COD ligands which was found
be unmodelable, likely causing this error. Atoms are not incorrectly
assigned as error suggests as  potential issue. Still, the data is of
sufficient resolution and  completeness for publication.
;
_vrf_PLAT242_21043_a             
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        Cu1 Check 
RESPONSE: There is likely full molecule disorder in the Cu(COD)2+ unit
which was found be unmodelable, likely causing this error. Atoms are not incorrectly
assigned as error suggests as  potential issue. Still, the data is of
sufficient resolution and  completeness for publication.
;
_vrf_PLAT410_21043_a             
;
PROBLEM: Short Intra H...H Contact  H3A      ..H7AB     .       1.93 Ang.  
RESPONSE: This is likely due to the way the COD ligand is bent to
chelate to the Cu+ center.
;
_vrf_PLAT905_21043_a             
;
PROBLEM: Negative K value in the Analysis of Variance ...     -1.507 Report
RESPONSE: The negative K value is likely due to the resolution of
the data falling off at ~0.80 A due to the disorder in the structure.
Still, the data is of sufficient quality for publication.
;
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Diethyl ether/hexanes'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Light-sensitive,Photo-sensitive
####################################################################### 
# 
# 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_21066_a
_database_code_depnum_ccdc_archive 'CCDC 2092926'
loop_
_audit_author_name
_audit_author_address
'Brendan Graziano'
;University of Minnesota
United States of America
;
_audit_update_record             
;
2021-06-28 deposited with the CCDC.	2022-05-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            '[H3L(Cu)]BArF24'
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H12 B F24, C39 H63 N4 P3 Cu'
_chemical_formula_sum            'C71 H75 B Cu F24 N4 P3'
_chemical_formula_weight         1607.61

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 '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/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   14.9684(6)
_cell_length_b                   25.1887(9)
_cell_length_c                   19.9836(7)
_cell_angle_alpha                90
_cell_angle_beta                 95.9370(10)
_cell_angle_gamma                90
_cell_volume                     7494.1(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    125(2)
_cell_measurement_reflns_used    9610
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      31.20

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_F_000             3296
_exptl_transmission_factor_min   0.9335
_exptl_transmission_factor_max   0.9335
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.459
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      125(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed tube'
_diffrn_measurement_device_type  'φ and ω scans'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            224657
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.118
_diffrn_reflns_theta_max         31.556
_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             25005
_reflns_number_gt                19412
_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       'APEX3, Bruker'
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Shelxle-(Rev. 825) (Huebschle, C. B.,2011)'
_computing_publication_material  ?
_refine_special_details          
;
The several CF3 groups in the BArF24 anion were 
Rotationally disordered and modeled in 2 components
using the PART command and ISOR.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0509P)²+6.6550P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         25005
_refine_ls_number_parameters     991
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0434
_refine_ls_wR_factor_ref         0.1230
_refine_ls_wR_factor_gt          0.1078
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.107
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.001

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 0.26810(2) 0.64430(2) 0.60575(2) 0.01719(5) Uani 1 1 d . . . . .
F1 F 0.42806(10) 0.37277(6) 0.78619(7) 0.0536(4) Uani 1 1 d . . . . .
C1 C 0.24170(11) 0.48871(6) 0.44932(8) 0.0196(3) Uani 1 1 d . . . . .
P1 P 0.41424(3) 0.61455(2) 0.61370(2) 0.01885(8) Uani 1 1 d . . . . .
N1 N 0.20983(9) 0.53817(5) 0.42138(7) 0.0181(2) Uani 1 1 d . . . . .
B1 B 0.72975(12) 0.37727(7) 0.95197(9) 0.0198(3) Uani 1 1 d . . . . .
P2 P 0.22317(3) 0.71709(2) 0.54128(2) 0.01802(8) Uani 1 1 d . . . . .
F2 F 0.44074(10) 0.45688(6) 0.78781(7) 0.0511(4) Uani 1 1 d . . . . .
C2 C 0.20400(12) 0.44054(7) 0.42778(9) 0.0253(3) Uani 1 1 d . . . . .
H2 H 0.157989 0.439771 0.391299 0.030 Uiso 1 1 calc R U . . .
N2 N 0.34121(11) 0.53942(6) 0.52688(8) 0.0258(3) Uani 1 1 d . . . . .
H70 H 0.3267(17) 0.5654(10) 0.5037(12) 0.034(6) Uiso 1 1 d . . . . .
P3 P 0.16555(3) 0.59781(2) 0.66059(2) 0.01806(8) Uani 1 1 d . . . . .
F3 F 0.33209(8) 0.41981(7) 0.83143(7) 0.0537(4) Uani 1 1 d . . . . .
C3 C 0.23302(13) 0.39329(7) 0.45918(11) 0.0311(4) Uani 1 1 d . . . . .
H3 H 0.206267 0.360468 0.444790 0.037 Uiso 1 1 calc R U . . .
N3 N 0.24168(10) 0.64444(5) 0.44278(7) 0.0203(2) Uani 1 1 d . . . . .
H71 H 0.1953(16) 0.6292(9) 0.4579(12) 0.031(6) Uiso 1 1 d . . . . .
N4 N 0.12359(9) 0.55996(6) 0.53278(7) 0.0213(3) Uani 1 1 d . . . . .
H72 H 0.1763(16) 0.5460(9) 0.5361(11) 0.028(6) Uiso 1 1 d . . . . .
F4 F 0.41820(11) 0.38888(6) 1.09747(7) 0.0523(4) Uani 1 1 d . . . . .
C4 C 0.30111(13) 0.39465(7) 0.51145(10) 0.0301(4) Uani 1 1 d . . . . .
H4 H 0.320914 0.362495 0.532987 0.036 Uiso 1 1 calc R U . . .
F5 F 0.51999(10) 0.44623(6) 1.12423(6) 0.0475(3) Uani 1 1 d . . . . .
C5 C 0.34100(12) 0.44226(7) 0.53295(9) 0.0266(3) Uani 1 1 d . . . . .
H5 H 0.388843 0.442315 0.568115 0.032 Uiso 1 1 calc R U . . .
C6 C 0.31109(11) 0.49023(6) 0.50310(8) 0.0209(3) Uani 1 1 d . . . . .
F6 F 0.39720(11) 0.47076(7) 1.06956(8) 0.0578(4) Uani 1 1 d . . . . .
F7 F 0.97338(9) 0.36733(6) 0.78257(7) 0.0448(3) Uani 1 1 d D . . . .
F8 F 0.98535(10) 0.28327(6) 0.77196(9) 0.0582(4) Uani 1 1 d D . . . .
F9 F 0.90656(9) 0.32795(6) 0.69671(6) 0.0450(3) Uani 1 1 d D . . . .
C7 C 0.41604(11) 0.54644(7) 0.57810(8) 0.0226(3) Uani 1 1 d . . . . .
H7A H 0.473186 0.540664 0.558267 0.027 Uiso 1 1 calc R U . . .
H7AB H 0.412231 0.520013 0.614361 0.027 Uiso 1 1 calc R U . . .
C8 C 0.55659(13) 0.58478(9) 0.71235(10) 0.0361(4) Uani 1 1 d . . . . .
H8A H 0.572531 0.575527 0.759718 0.054 Uiso 1 1 calc R U . . .
H8B H 0.596265 0.613123 0.699470 0.054 Uiso 1 1 calc R U . . .
H8C H 0.563444 0.553470 0.684219 0.054 Uiso 1 1 calc R U . . .
C9 C 0.45906(11) 0.60384(7) 0.70244(8) 0.0241(3) Uani 1 1 d . . . . .
H9 H 0.422366 0.574521 0.719374 0.029 Uiso 1 1 calc R U . . .
C10 C 0.44276(14) 0.65244(8) 0.74562(9) 0.0320(4) Uani 1 1 d . . . . .
H10A H 0.456532 0.643467 0.793284 0.048 Uiso 1 1 calc R U . . .
H10B H 0.379741 0.663320 0.737196 0.048 Uiso 1 1 calc R U . . .
H10C H 0.481583 0.681639 0.733988 0.048 Uiso 1 1 calc R U . . .
F10 F 0.7092(4) 0.1719(3) 0.7921(4) 0.0764(8) Uani 0.318(3) 1 d D U P A 1
F11 F 0.6100(4) 0.2233(2) 0.7456(3) 0.0577(7) Uani 0.318(3) 1 d D . P A 1
F12 F 0.6130(14) 0.2034(6) 0.8436(8) 0.0589(11) Uani 0.318(3) 1 d D . P A 1
F10' F 0.6756(2) 0.18909(12) 0.74843(18) 0.0764(8) Uani 0.682(3) 1 d D . P A 2
F11' F 0.56981(17) 0.23873(10) 0.76822(14) 0.0577(7) Uani 0.682(3) 1 d D . P A
2
F12' F 0.6256(6) 0.1926(2) 0.8506(3) 0.0589(11) Uani 0.682(3) 1 d D . P A 2
C11 C 0.53444(13) 0.69985(8) 0.60002(11) 0.0332(4) Uani 1 1 d . . . . .
H11A H 0.577511 0.715814 0.572207 0.050 Uiso 1 1 calc R U . . .
H11B H 0.562557 0.695859 0.646257 0.050 Uiso 1 1 calc R U . . .
H11C H 0.481556 0.722815 0.599770 0.050 Uiso 1 1 calc R U . . .
C12 C 0.50586(11) 0.64528(7) 0.57165(9) 0.0242(3) Uani 1 1 d . . . . .
H12 H 0.559220 0.621270 0.578519 0.029 Uiso 1 1 calc R U . . .
F13 F 1.03539(10) 0.28324(8) 1.02910(7) 0.0595(4) Uani 1 1 d . . . . .
C13 C 0.47697(12) 0.64808(8) 0.49603(9) 0.0290(4) Uani 1 1 d . . . . .
H13A H 0.525735 0.663281 0.473021 0.044 Uiso 1 1 calc R U . . .
H13B H 0.423412 0.670474 0.487888 0.044 Uiso 1 1 calc R U . . .
H13C H 0.463252 0.612268 0.478746 0.044 Uiso 1 1 calc R U . . .
C14 C 0.26392(10) 0.56591(6) 0.37795(8) 0.0193(3) Uani 1 1 d . . . . .
F14 F 1.03024(9) 0.33095(6) 1.11715(8) 0.0555(4) Uani 1 1 d . . . . .
F15 F 1.02312(11) 0.24640(7) 1.12356(8) 0.0630(5) Uani 1 1 d . . . . .
C15 C 0.30611(12) 0.53966(7) 0.32866(8) 0.0248(3) Uani 1 1 d . . . . .
H15 H 0.297938 0.502497 0.322666 0.030 Uiso 1 1 calc R U . . .
C16 C 0.36023(13) 0.56739(8) 0.28804(9) 0.0299(4) Uani 1 1 d . . . . .
H16 H 0.389959 0.549246 0.255035 0.036 Uiso 1 1 calc R U . . .
F16 F 0.7134(2) 0.22178(16) 1.19179(15) 0.0791(9) Uani 0.664(3) 1 d D U P B 1
F17 F 0.6662(5) 0.18387(14) 1.0933(4) 0.0653(10) Uani 0.664(3) 1 d D . P B 1
F18 F 0.6012(2) 0.25225(11) 1.13032(16) 0.0591(8) Uani 0.664(3) 1 d D . P B 1
F16' F 0.7457(5) 0.1932(3) 1.1685(3) 0.0791(9) Uani 0.336(3) 1 d D . P B 2
F17' F 0.6524(11) 0.1969(4) 1.0897(9) 0.0653(10) Uani 0.336(3) 1 d D . P B 2
F18' F 0.6454(4) 0.2523(2) 1.1613(3) 0.0591(8) Uani 0.336(3) 1 d D . P B 2
C17 C 0.37022(12) 0.62182(8) 0.29635(9) 0.0281(3) Uani 1 1 d . . . . .
H17 H 0.406425 0.640992 0.268364 0.034 Uiso 1 1 calc R U . . .
C18 C 0.32799(11) 0.64869(7) 0.34503(8) 0.0227(3) Uani 1 1 d . . . . .
H18 H 0.334433 0.686084 0.349375 0.027 Uiso 1 1 calc R U . . .
C19 C 0.27611(10) 0.62096(6) 0.38763(7) 0.0188(3) Uani 1 1 d . . . . .
C20 C 0.24420(11) 0.70148(6) 0.45343(8) 0.0212(3) Uani 1 1 d . . . . .
H20A H 0.197958 0.718795 0.421718 0.025 Uiso 1 1 calc R U . . .
H20B H 0.303680 0.715467 0.444624 0.025 Uiso 1 1 calc R U . . .
F19 F 0.86516(13) 0.52451(9) 0.78959(9) 0.0502(5) Uani 0.789(3) 1 d D . P C 1
F20 F 0.73279(18) 0.54893(12) 0.80287(16) 0.0442(6) Uani 0.789(3) 1 d D . P C 1
F21 F 0.84608(19) 0.59577(8) 0.84246(10) 0.0597(6) Uani 0.789(3) 1 d D U P C 1
F19' F 0.8798(5) 0.5557(4) 0.8128(4) 0.0502(5) Uani 0.211(3) 1 d D . P C 2
F20' F 0.7898(5) 0.6043(3) 0.8566(3) 0.0442(6) Uani 0.211(3) 1 d D . P C 2
F21' F 0.7399(10) 0.5390(5) 0.7959(8) 0.0597(6) Uani 0.211(3) 1 d D . P C 2
C21 C 0.30790(16) 0.78775(9) 0.63620(11) 0.0375(4) Uani 1 1 d . . . . .
H21A H 0.353862 0.815250 0.645294 0.056 Uiso 1 1 calc R U . . .
H21B H 0.326649 0.755471 0.661203 0.056 Uiso 1 1 calc R U . . .
H21C H 0.250855 0.800351 0.650394 0.056 Uiso 1 1 calc R U . . .
C22 C 0.29590(12) 0.77551(7) 0.56070(9) 0.0255(3) Uani 1 1 d . . . . .
H22 H 0.356721 0.765029 0.548777 0.031 Uiso 1 1 calc R U . . .
F22 F 0.96807(10) 0.56512(6) 1.07426(7) 0.0515(4) Uani 1 1 d . . . . .
C23 C 0.26962(16) 0.82486(8) 0.51838(12) 0.0382(5) Uani 1 1 d . . . . .
H23A H 0.315009 0.852580 0.528300 0.057 Uiso 1 1 calc R U . . .
H23B H 0.211136 0.837879 0.529255 0.057 Uiso 1 1 calc R U . . .
H23C H 0.265898 0.815709 0.470508 0.057 Uiso 1 1 calc R U . . .
F23 F 0.84531(10) 0.55188(6) 1.11726(7) 0.0523(4) Uani 1 1 d . . . . .
C25 C 0.10683(11) 0.74303(7) 0.52757(9) 0.0260(3) Uani 1 1 d . . . . .
H25 H 0.105502 0.770837 0.491770 0.031 Uiso 1 1 calc R U . . .
C24 C 0.04322(13) 0.69868(8) 0.50132(12) 0.0353(4) Uani 1 1 d . . . . .
H24A H -0.018347 0.712369 0.494755 0.053 Uiso 1 1 calc R U . . .
H24B H 0.046443 0.669550 0.533984 0.053 Uiso 1 1 calc R U . . .
H24C H 0.060704 0.685634 0.458347 0.053 Uiso 1 1 calc R U . . .
F24 F 0.94550(10) 0.49139(5) 1.12236(7) 0.0489(4) Uani 1 1 d . . . . .
C26 C 0.07521(14) 0.76891(8) 0.59008(11) 0.0357(4) Uani 1 1 d . . . . .
H26A H 0.013402 0.781556 0.579820 0.054 Uiso 1 1 calc R U . . .
H26B H 0.114450 0.798945 0.603937 0.054 Uiso 1 1 calc R U . . .
H26C H 0.077503 0.742828 0.626613 0.054 Uiso 1 1 calc R U . . .
C27 C 0.11504(10) 0.54747(6) 0.41288(8) 0.0189(3) Uani 1 1 d . . . . .
C28 C 0.06744(11) 0.55136(7) 0.34964(8) 0.0236(3) Uani 1 1 d . . . . .
H28 H 0.097079 0.544835 0.310651 0.028 Uiso 1 1 calc R U . . .
C29 C -0.02353(12) 0.56477(7) 0.34280(9) 0.0271(3) Uani 1 1 d . . . . .
H29 H -0.055518 0.568252 0.299420 0.033 Uiso 1 1 calc R U . . .
C30 C -0.06647(11) 0.57292(7) 0.39988(10) 0.0260(3) Uani 1 1 d . . . . .
H30 H -0.128401 0.581992 0.395445 0.031 Uiso 1 1 calc R U . . .
C31 C -0.02063(11) 0.56806(6) 0.46360(9) 0.0229(3) Uani 1 1 d . . . . .
H31 H -0.052001 0.572291 0.502223 0.027 Uiso 1 1 calc R U . . .
C32 C 0.07146(10) 0.55697(6) 0.47136(8) 0.0189(3) Uani 1 1 d . . . . .
C33 C 0.08426(10) 0.56675(6) 0.59562(8) 0.0199(3) Uani 1 1 d . . . . .
H33A H 0.065575 0.531747 0.611877 0.024 Uiso 1 1 calc R U . . .
H33B H 0.030104 0.589393 0.587926 0.024 Uiso 1 1 calc R U . . .
C34 C 0.24674(12) 0.49973(7) 0.68555(9) 0.0267(3) Uani 1 1 d . . . . .
H34A H 0.247073 0.466627 0.711349 0.040 Uiso 1 1 calc R U . . .
H34B H 0.308569 0.512082 0.683998 0.040 Uiso 1 1 calc R U . . .
H34C H 0.218883 0.493448 0.639673 0.040 Uiso 1 1 calc R U . . .
C35 C 0.19332(12) 0.54180(7) 0.71924(8) 0.0237(3) Uani 1 1 d . . . . .
H35 H 0.135398 0.525170 0.728995 0.028 Uiso 1 1 calc R U . . .
C36 C 0.24299(14) 0.55920(8) 0.78665(9) 0.0317(4) Uani 1 1 d . . . . .
H36A H 0.262354 0.527753 0.813163 0.048 Uiso 1 1 calc R U . . .
H36B H 0.202704 0.580556 0.811445 0.048 Uiso 1 1 calc R U . . .
H36C H 0.295637 0.580403 0.778403 0.048 Uiso 1 1 calc R U . . .
C37 C 0.01990(14) 0.60940(8) 0.73984(10) 0.0330(4) Uani 1 1 d . . . . .
H37A H -0.024366 0.634023 0.755221 0.050 Uiso 1 1 calc R U . . .
H37B H 0.050934 0.590889 0.778660 0.050 Uiso 1 1 calc R U . . .
H37C H -0.010668 0.583425 0.708939 0.050 Uiso 1 1 calc R U . . .
C38 C 0.08853(12) 0.64051(7) 0.70335(8) 0.0241(3) Uani 1 1 d . . . . .
H38 H 0.052704 0.660787 0.666828 0.029 Uiso 1 1 calc R U . . .
C39 C 0.13896(15) 0.68206(8) 0.74804(10) 0.0356(4) Uani 1 1 d . . . . .
H39A H 0.096396 0.708504 0.761727 0.053 Uiso 1 1 calc R U . . .
H39B H 0.183615 0.699597 0.723045 0.053 Uiso 1 1 calc R U . . .
H39C H 0.169294 0.664799 0.788083 0.053 Uiso 1 1 calc R U . . .
C40 C 0.62301(10) 0.39152(6) 0.95093(8) 0.0197(3) Uani 1 1 d . . . . .
C41 C 0.56558(11) 0.39563(6) 0.89145(8) 0.0213(3) Uani 1 1 d . . . . .
H41 H 0.588103 0.387118 0.850032 0.026 Uiso 1 1 calc R U . . .
C42 C 0.47633(11) 0.41178(7) 0.89070(8) 0.0229(3) Uani 1 1 d . . . . .
C43 C 0.44051(11) 0.42464(7) 0.94991(9) 0.0254(3) Uani 1 1 d . . . . .
H43 H 0.379715 0.435547 0.949630 0.030 Uiso 1 1 calc R U . . .
C44 C 0.49670(12) 0.42101(7) 1.00977(9) 0.0248(3) Uani 1 1 d . . . . .
C45 C 0.58550(11) 0.40523(7) 1.01017(8) 0.0228(3) Uani 1 1 d . . . . .
H45 H 0.622163 0.403644 1.051866 0.027 Uiso 1 1 calc R U . . .
C46 C 0.41918(12) 0.41547(8) 0.82486(10) 0.0304(4) Uani 1 1 d . . . . .
C47 C 0.45801(14) 0.43204(8) 1.07476(10) 0.0331(4) Uani 1 1 d . . . . .
C48 C 0.75065(10) 0.34236(7) 0.88576(8) 0.0204(3) Uani 1 1 d . . . . .
C49 C 0.82634(11) 0.34975(6) 0.85070(8) 0.0213(3) Uani 1 1 d . . . . .
H49 H 0.864938 0.379049 0.861983 0.026 Uiso 1 1 calc R U . . .
C50 C 0.84630(11) 0.31526(7) 0.79986(8) 0.0229(3) Uani 1 1 d . . . . .
C51 C 0.79168(13) 0.27211(7) 0.78162(9) 0.0269(3) Uani 1 1 d . . . . .
H51 H 0.805102 0.248808 0.746639 0.032 Uiso 1 1 calc R U . . .
C52 C 0.71692(12) 0.26391(7) 0.81586(9) 0.0267(3) Uani 1 1 d . . . . .
C53 C 0.69720(11) 0.29835(7) 0.86678(9) 0.0239(3) Uani 1 1 d . . . . .
H53 H 0.645560 0.291680 0.889412 0.029 Uiso 1 1 calc R U . . .
C54 C 0.92734(13) 0.32368(8) 0.76320(9) 0.0284(3) Uani 1 1 d . . . . .
C55 C 0.65482(17) 0.21886(9) 0.79678(11) 0.0413(5) Uani 1 1 d . . . . .
C56 C 0.76683(11) 0.33723(6) 1.01342(8) 0.0214(3) Uani 1 1 d . . . . .
C57 C 0.85964(12) 0.33019(7) 1.02787(8) 0.0240(3) Uani 1 1 d . . . . .
H57 H 0.899138 0.352811 1.006810 0.029 Uiso 1 1 calc R U . . .
C58 C 0.89603(13) 0.29130(7) 1.07192(9) 0.0275(3) Uani 1 1 d . . . . .
C59 C 0.84107(15) 0.25754(7) 1.10389(9) 0.0322(4) Uani 1 1 d . . . . .
H59 H 0.865865 0.230369 1.133122 0.039 Uiso 1 1 calc R U . . .
C60 C 0.74898(15) 0.26443(7) 1.09212(9) 0.0306(4) Uani 1 1 d . . . . .
C61 C 0.71254(12) 0.30329(7) 1.04741(8) 0.0254(3) Uani 1 1 d . . . . .
H61 H 0.649107 0.306813 1.039819 0.030 Uiso 1 1 calc R U . . .
C62 C 0.99561(14) 0.28828(9) 1.08541(10) 0.0376(5) Uani 1 1 d . . . . .
C63 C 0.68812(19) 0.22952(9) 1.12747(11) 0.0443(5) Uani 1 1 d . . . . .
C64 C 0.78163(10) 0.43440(6) 0.95586(8) 0.0200(3) Uani 1 1 d . . . . .
C65 C 0.77897(11) 0.46659(7) 0.89825(8) 0.0220(3) Uani 1 1 d . . . . .
H65 H 0.749516 0.453721 0.857036 0.026 Uiso 1 1 calc R U . . .
C66 C 0.81802(11) 0.51659(7) 0.89969(9) 0.0236(3) Uani 1 1 d . . . . .
C67 C 0.86135(11) 0.53724(7) 0.95871(9) 0.0242(3) Uani 1 1 d . . . . .
H67 H 0.888658 0.571310 0.959486 0.029 Uiso 1 1 calc R U . . .
C68 C 0.86359(11) 0.50655(7) 1.01675(8) 0.0230(3) Uani 1 1 d . . . . .
C69 C 0.82431(11) 0.45629(7) 1.01506(8) 0.0223(3) Uani 1 1 d . . . . .
H69 H 0.826624 0.436265 1.055487 0.027 Uiso 1 1 calc R U . . .
C70 C 0.81381(14) 0.54798(8) 0.83579(10) 0.0342(4) Uani 1 1 d . . . . .
C71 C 0.90588(13) 0.52849(8) 1.08219(10) 0.0304(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
Cu1 P3 2.2971(4) . ?
Cu1 P2 2.3010(4) . ?
Cu1 P1 2.3022(4) . ?
F1 C46 1.339(3) . ?
C1 C2 1.387(2) . ?
C1 C6 1.416(2) . ?
C1 N1 1.427(2) . ?
P1 C9 1.8498(17) . ?
P1 C12 1.8506(17) . ?
P1 C7 1.8584(17) . ?
N1 C14 1.429(2) . ?
N1 C27 1.431(2) . ?
B1 C64 1.633(2) . ?
B1 C40 1.636(2) . ?
B1 C56 1.641(2) . ?
B1 C48 1.645(2) . ?
P2 C22 1.8477(17) . ?
P2 C25 1.8536(17) . ?
P2 C20 1.8574(16) . ?
F2 C46 1.338(2) . ?
C2 C3 1.394(3) . ?
C2 H2 0.9500 . ?
N2 C6 1.386(2) . ?
N2 C7 1.448(2) . ?
N2 H70 0.82(3) . ?
P3 C38 1.8493(17) . ?
P3 C35 1.8538(17) . ?
P3 C33 1.8577(16) . ?
F3 C46 1.328(2) . ?
C3 C4 1.382(3) . ?
C3 H3 0.9500 . ?
N3 C19 1.396(2) . ?
N3 C20 1.452(2) . ?
N3 H71 0.87(2) . ?
N4 C32 1.387(2) . ?
N4 C33 1.451(2) . ?
N4 H72 0.86(2) . ?
F4 C47 1.341(2) . ?
C4 C5 1.388(3) . ?
C4 H4 0.9500 . ?
F5 C47 1.333(3) . ?
C5 C6 1.400(2) . ?
C5 H5 0.9500 . ?
F6 C47 1.331(2) . ?
F7 C54 1.333(2) . ?
F8 C54 1.338(2) . ?
F9 C54 1.337(2) . ?
C7 H7A 0.9900 . ?
C7 H7AB 0.9900 . ?
C8 C9 1.530(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.532(3) . ?
C9 H9 1.0000 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
F10 C55 1.443(7) . ?
F11 C55 1.169(6) . ?
F12 C55 1.241(17) . ?
F10' C55 1.286(3) . ?
F11' C55 1.430(4) . ?
F12' C55 1.372(6) . ?
C11 C12 1.531(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.530(2) . ?
C12 H12 1.0000 . ?
F13 C62 1.333(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.391(2) . ?
C14 C19 1.409(2) . ?
F14 C62 1.326(3) . ?
F15 C62 1.341(3) . ?
C15 C16 1.392(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.387(3) . ?
C16 H16 0.9500 . ?
F16 C63 1.316(3) . ?
F17 C63 1.360(6) . ?
F18 C63 1.429(4) . ?
F16' C63 1.451(7) . ?
F17' C63 1.202(14) . ?
F18' C63 1.134(6) . ?
C17 C18 1.390(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.397(2) . ?
C18 H18 0.9500 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
F19 C70 1.393(3) . ?
F20 C70 1.319(3) . ?
F21 C70 1.299(3) . ?
F19' C70 1.148(7) . ?
F20' C70 1.531(8) . ?
F21' C70 1.315(15) . ?
C21 C22 1.532(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.532(3) . ?
C22 H22 1.0000 . ?
F22 C71 1.332(2) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
F23 C71 1.339(2) . ?
C25 C24 1.525(3) . ?
C25 C26 1.527(3) . ?
C25 H25 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
F24 C71 1.331(2) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.389(2) . ?
C27 C32 1.416(2) . ?
C28 C29 1.396(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.381(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.388(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.399(2) . ?
C31 H31 0.9500 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.525(2) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.534(3) . ?
C35 H35 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.535(3) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.524(3) . ?
C38 H38 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.397(2) . ?
C40 C45 1.405(2) . ?
C41 C42 1.395(2) . ?
C41 H41 0.9500 . ?
C42 C43 1.387(2) . ?
C42 C46 1.496(2) . ?
C43 C44 1.392(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.387(2) . ?
C44 C47 1.502(2) . ?
C45 H45 0.9500 . ?
C48 C53 1.397(2) . ?
C48 C49 1.405(2) . ?
C49 C50 1.392(2) . ?
C49 H49 0.9500 . ?
C50 C51 1.386(3) . ?
C50 C54 1.496(2) . ?
C51 C52 1.386(3) . ?
C51 H51 0.9500 . ?
C52 C53 1.392(2) . ?
C52 C55 1.491(3) . ?
C53 H53 0.9500 . ?
C56 C57 1.401(2) . ?
C56 C61 1.403(2) . ?
C57 C58 1.390(2) . ?
C57 H57 0.9500 . ?
C58 C59 1.384(3) . ?
C58 C62 1.489(3) . ?
C59 C60 1.385(3) . ?
C59 H59 0.9500 . ?
C60 C61 1.397(3) . ?
C60 C63 1.495(3) . ?
C61 H61 0.9500 . ?
C64 C69 1.399(2) . ?
C64 C65 1.405(2) . ?
C65 C66 1.388(2) . ?
C65 H65 0.9500 . ?
C66 C67 1.387(2) . ?
C66 C70 1.498(2) . ?
C67 C68 1.391(2) . ?
C67 H67 0.9500 . ?
C68 C69 1.395(2) . ?
C68 C71 1.498(2) . ?
C69 H69 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
P3 Cu1 P2 120.151(16) . . ?
P3 Cu1 P1 118.568(17) . . ?
P2 Cu1 P1 121.241(17) . . ?
C2 C1 C6 120.14(15) . . ?
C2 C1 N1 122.23(15) . . ?
C6 C1 N1 117.56(14) . . ?
C9 P1 C12 106.50(8) . . ?
C9 P1 C7 102.37(8) . . ?
C12 P1 C7 99.88(8) . . ?
C9 P1 Cu1 111.19(6) . . ?
C12 P1 Cu1 125.17(6) . . ?
C7 P1 Cu1 108.99(5) . . ?
C1 N1 C14 118.50(13) . . ?
C1 N1 C27 118.45(12) . . ?
C14 N1 C27 117.72(13) . . ?
C64 B1 C40 105.45(13) . . ?
C64 B1 C56 112.56(13) . . ?
C40 B1 C56 113.50(13) . . ?
C64 B1 C48 112.34(13) . . ?
C40 B1 C48 111.95(13) . . ?
C56 B1 C48 101.28(13) . . ?
C22 P2 C25 105.93(8) . . ?
C22 P2 C20 102.31(8) . . ?
C25 P2 C20 100.57(8) . . ?
C22 P2 Cu1 112.66(6) . . ?
C25 P2 Cu1 125.40(6) . . ?
C20 P2 Cu1 107.00(5) . . ?
C1 C2 C3 120.62(17) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 H2 119.7 . . ?
C6 N2 C7 123.53(14) . . ?
C6 N2 H70 117.6(17) . . ?
C7 N2 H70 116.3(18) . . ?
C38 P3 C35 105.09(8) . . ?
C38 P3 C33 99.98(8) . . ?
C35 P3 C33 102.08(8) . . ?
C38 P3 Cu1 113.78(6) . . ?
C35 P3 Cu1 124.92(6) . . ?
C33 P3 Cu1 107.64(5) . . ?
C4 C3 C2 119.34(17) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C19 N3 C20 121.93(13) . . ?
C19 N3 H71 117.2(16) . . ?
C20 N3 H71 113.2(16) . . ?
C32 N4 C33 122.06(13) . . ?
C32 N4 H72 118.3(15) . . ?
C33 N4 H72 115.6(15) . . ?
C3 C4 C5 121.01(17) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C4 C5 C6 120.35(17) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
N2 C6 C5 123.16(15) . . ?
N2 C6 C1 118.15(14) . . ?
C5 C6 C1 118.50(15) . . ?
N2 C7 P1 110.04(11) . . ?
N2 C7 H7A 109.7 . . ?
P1 C7 H7A 109.7 . . ?
N2 C7 H7AB 109.7 . . ?
P1 C7 H7AB 109.7 . . ?
H7A C7 H7AB 108.2 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C8 C9 C10 112.54(16) . . ?
C8 C9 P1 114.61(13) . . ?
C10 C9 P1 111.12(12) . . ?
C8 C9 H9 105.9 . . ?
C10 C9 H9 105.9 . . ?
P1 C9 H9 105.9 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C11 111.35(16) . . ?
C13 C12 P1 108.71(11) . . ?
C11 C12 P1 113.54(13) . . ?
C13 C12 H12 107.7 . . ?
C11 C12 H12 107.7 . . ?
P1 C12 H12 107.7 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C19 120.21(15) . . ?
C15 C14 N1 121.65(15) . . ?
C19 C14 N1 118.11(13) . . ?
C14 C15 C16 120.56(16) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C17 C16 C15 119.20(16) . . ?
C17 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
C16 C17 C18 120.93(16) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C17 C18 C19 120.31(16) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
N3 C19 C18 122.90(15) . . ?
N3 C19 C14 118.18(14) . . ?
C18 C19 C14 118.72(14) . . ?
N3 C20 P2 110.09(11) . . ?
N3 C20 H20A 109.6 . . ?
P2 C20 H20A 109.6 . . ?
N3 C20 H20B 109.6 . . ?
P2 C20 H20B 109.6 . . ?
H20A C20 H20B 108.2 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C21 112.18(16) . . ?
C23 C22 P2 114.73(13) . . ?
C21 C22 P2 111.94(13) . . ?
C23 C22 H22 105.7 . . ?
C21 C22 H22 105.7 . . ?
P2 C22 H22 105.7 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C24 C25 C26 111.03(16) . . ?
C24 C25 P2 109.64(12) . . ?
C26 C25 P2 113.30(14) . . ?
C24 C25 H25 107.5 . . ?
C26 C25 H25 107.5 . . ?
P2 C25 H25 107.5 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C32 120.15(15) . . ?
C28 C27 N1 121.92(14) . . ?
C32 C27 N1 117.75(13) . . ?
C27 C28 C29 120.65(16) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
C30 C29 C28 119.18(16) . . ?
C30 C29 H29 120.4 . . ?
C28 C29 H29 120.4 . . ?
C29 C30 C31 121.09(16) . . ?
C29 C30 H30 119.5 . . ?
C31 C30 H30 119.5 . . ?
C30 C31 C32 120.47(16) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
N4 C32 C31 123.02(14) . . ?
N4 C32 C27 118.32(14) . . ?
C31 C32 C27 118.35(15) . . ?
N4 C33 P3 111.06(11) . . ?
N4 C33 H33A 109.4 . . ?
P3 C33 H33A 109.4 . . ?
N4 C33 H33B 109.4 . . ?
P3 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C34 C35 C36 110.95(15) . . ?
C34 C35 P3 110.07(11) . . ?
C36 C35 P3 113.23(13) . . ?
C34 C35 H35 107.4 . . ?
C36 C35 H35 107.4 . . ?
P3 C35 H35 107.4 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 C37 112.79(16) . . ?
C39 C38 P3 112.06(13) . . ?
C37 C38 P3 113.72(12) . . ?
C39 C38 H38 105.8 . . ?
C37 C38 H38 105.8 . . ?
P3 C38 H38 105.8 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 C45 115.75(15) . . ?
C41 C40 B1 122.78(14) . . ?
C45 C40 B1 121.22(14) . . ?
C42 C41 C40 122.35(15) . . ?
C42 C41 H41 118.8 . . ?
C40 C41 H41 118.8 . . ?
C43 C42 C41 120.88(16) . . ?
C43 C42 C46 119.96(15) . . ?
C41 C42 C46 119.16(15) . . ?
C42 C43 C44 117.71(15) . . ?
C42 C43 H43 121.1 . . ?
C44 C43 H43 121.1 . . ?
C45 C44 C43 121.16(16) . . ?
C45 C44 C47 120.21(16) . . ?
C43 C44 C47 118.57(16) . . ?
C44 C45 C40 122.14(16) . . ?
C44 C45 H45 118.9 . . ?
C40 C45 H45 118.9 . . ?
F3 C46 F2 106.61(16) . . ?
F3 C46 F1 106.28(17) . . ?
F2 C46 F1 105.25(17) . . ?
F3 C46 C42 113.32(16) . . ?
F2 C46 C42 112.72(16) . . ?
F1 C46 C42 112.08(15) . . ?
F6 C47 F5 106.23(18) . . ?
F6 C47 F4 107.23(17) . . ?
F5 C47 F4 105.42(17) . . ?
F6 C47 C44 112.95(16) . . ?
F5 C47 C44 112.96(16) . . ?
F4 C47 C44 111.55(17) . . ?
C53 C48 C49 116.02(15) . . ?
C53 C48 B1 119.43(14) . . ?
C49 C48 B1 124.09(14) . . ?
C50 C49 C48 121.75(15) . . ?
C50 C49 H49 119.1 . . ?
C48 C49 H49 119.1 . . ?
C51 C50 C49 121.06(16) . . ?
C51 C50 C54 117.94(16) . . ?
C49 C50 C54 121.00(16) . . ?
C50 C51 C52 118.12(16) . . ?
C50 C51 H51 120.9 . . ?
C52 C51 H51 120.9 . . ?
C51 C52 C53 120.74(16) . . ?
C51 C52 C55 120.05(17) . . ?
C53 C52 C55 119.18(17) . . ?
C52 C53 C48 122.31(16) . . ?
C52 C53 H53 118.8 . . ?
C48 C53 H53 118.8 . . ?
F7 C54 F9 106.40(15) . . ?
F7 C54 F8 106.28(17) . . ?
F9 C54 F8 105.80(16) . . ?
F7 C54 C50 113.31(15) . . ?
F9 C54 C50 112.39(16) . . ?
F8 C54 C50 112.12(15) . . ?
F11 C55 F12 113.7(10) . . ?
F10' C55 F12' 115.5(4) . . ?
F10' C55 F11' 100.3(2) . . ?
F12' C55 F11' 97.9(4) . . ?
F11 C55 F10 107.4(4) . . ?
F12 C55 F10 97.1(8) . . ?
F11 C55 C52 115.9(3) . . ?
F12 C55 C52 113.3(10) . . ?
F10' C55 C52 116.3(2) . . ?
F12' C55 C52 114.0(4) . . ?
F11' C55 C52 109.9(2) . . ?
F10 C55 C52 107.4(3) . . ?
C57 C56 C61 115.79(16) . . ?
C57 C56 B1 118.92(15) . . ?
C61 C56 B1 124.68(15) . . ?
C58 C57 C56 122.34(17) . . ?
C58 C57 H57 118.8 . . ?
C56 C57 H57 118.8 . . ?
C59 C58 C57 120.84(17) . . ?
C59 C58 C62 121.10(18) . . ?
C57 C58 C62 118.03(19) . . ?
C58 C59 C60 118.23(17) . . ?
C58 C59 H59 120.9 . . ?
C60 C59 H59 120.9 . . ?
C59 C60 C61 120.81(18) . . ?
C59 C60 C63 119.35(18) . . ?
C61 C60 C63 119.8(2) . . ?
C60 C61 C56 121.95(17) . . ?
C60 C61 H61 119.0 . . ?
C56 C61 H61 119.0 . . ?
F14 C62 F13 107.1(2) . . ?
F14 C62 F15 106.49(17) . . ?
F13 C62 F15 105.50(17) . . ?
F14 C62 C58 112.32(16) . . ?
F13 C62 C58 112.23(16) . . ?
F15 C62 C58 112.7(2) . . ?
F18' C63 F17' 118.6(9) . . ?
F16 C63 F17 113.2(4) . . ?
F16 C63 F18 101.0(3) . . ?
F17 C63 F18 100.7(3) . . ?
F18' C63 F16' 108.7(4) . . ?
F17' C63 F16' 97.1(7) . . ?
F18' C63 C60 113.1(3) . . ?
F17' C63 C60 111.0(9) . . ?
F16 C63 C60 114.9(2) . . ?
F17 C63 C60 112.8(4) . . ?
F18 C63 C60 112.6(2) . . ?
F16' C63 C60 106.4(3) . . ?
C69 C64 C65 115.93(15) . . ?
C69 C64 B1 124.13(14) . . ?
C65 C64 B1 119.76(14) . . ?
C66 C65 C64 122.04(15) . . ?
C66 C65 H65 119.0 . . ?
C64 C65 H65 119.0 . . ?
C67 C66 C65 121.12(16) . . ?
C67 C66 C70 120.12(16) . . ?
C65 C66 C70 118.75(16) . . ?
C66 C67 C68 118.00(15) . . ?
C66 C67 H67 121.0 . . ?
C68 C67 H67 121.0 . . ?
C67 C68 C69 120.69(15) . . ?
C67 C68 C71 119.63(16) . . ?
C69 C68 C71 119.65(16) . . ?
C68 C69 C64 122.20(15) . . ?
C68 C69 H69 118.9 . . ?
C64 C69 H69 118.9 . . ?
F19' C70 F21' 119.4(8) . . ?
F21 C70 F20 110.3(2) . . ?
F21 C70 F19 103.7(2) . . ?
F20 C70 F19 102.7(2) . . ?
F19' C70 C66 117.9(4) . . ?
F21 C70 C66 114.80(18) . . ?
F21' C70 C66 112.6(7) . . ?
F20 C70 C66 113.0(2) . . ?
F19 C70 C66 111.32(17) . . ?
F19' C70 F20' 100.8(5) . . ?
F21' C70 F20' 96.8(7) . . ?
C66 C70 F20' 104.3(3) . . ?
F24 C71 F22 106.56(17) . . ?
F24 C71 F23 106.07(17) . . ?
F22 C71 F23 106.07(16) . . ?
F24 C71 C68 112.91(15) . . ?
F22 C71 C68 112.90(16) . . ?
F23 C71 C68 111.81(16) . . ?

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
C2 C1 N1 C14 -107.41(18) . . . . ?
C6 C1 N1 C14 75.87(18) . . . . ?
C2 C1 N1 C27 46.3(2) . . . . ?
C6 C1 N1 C27 -130.47(15) . . . . ?
C6 C1 C2 C3 0.8(2) . . . . ?
N1 C1 C2 C3 -175.85(15) . . . . ?
C1 C2 C3 C4 -1.1(3) . . . . ?
C2 C3 C4 C5 -0.1(3) . . . . ?
C3 C4 C5 C6 1.8(3) . . . . ?
C7 N2 C6 C5 9.8(3) . . . . ?
C7 N2 C6 C1 -175.27(15) . . . . ?
C4 C5 C6 N2 172.83(17) . . . . ?
C4 C5 C6 C1 -2.1(2) . . . . ?
C2 C1 C6 N2 -174.35(15) . . . . ?
N1 C1 C6 N2 2.4(2) . . . . ?
C2 C1 C6 C5 0.8(2) . . . . ?
N1 C1 C6 C5 177.61(14) . . . . ?
C6 N2 C7 P1 -163.36(14) . . . . ?
C9 P1 C7 N2 146.35(12) . . . . ?
C12 P1 C7 N2 -104.19(13) . . . . ?
Cu1 P1 C7 N2 28.52(13) . . . . ?
C12 P1 C9 C8 -39.76(17) . . . . ?
C7 P1 C9 C8 64.61(16) . . . . ?
Cu1 P1 C9 C8 -179.14(13) . . . . ?
C12 P1 C9 C10 89.21(14) . . . . ?
C7 P1 C9 C10 -166.42(13) . . . . ?
Cu1 P1 C9 C10 -50.16(14) . . . . ?
C9 P1 C12 C13 172.34(12) . . . . ?
C7 P1 C12 C13 66.18(13) . . . . ?
Cu1 P1 C12 C13 -55.61(14) . . . . ?
C9 P1 C12 C11 -63.13(14) . . . . ?
C7 P1 C12 C11 -169.29(13) . . . . ?
Cu1 P1 C12 C11 68.92(14) . . . . ?
C1 N1 C14 C15 43.1(2) . . . . ?
C27 N1 C14 C15 -110.76(17) . . . . ?
C1 N1 C14 C19 -134.90(15) . . . . ?
C27 N1 C14 C19 71.25(18) . . . . ?
C19 C14 C15 C16 -0.5(3) . . . . ?
N1 C14 C15 C16 -178.44(16) . . . . ?
C14 C15 C16 C17 -1.3(3) . . . . ?
C15 C16 C17 C18 0.8(3) . . . . ?
C16 C17 C18 C19 1.4(3) . . . . ?
C20 N3 C19 C18 10.7(2) . . . . ?
C20 N3 C19 C14 -174.55(15) . . . . ?
C17 C18 C19 N3 171.55(16) . . . . ?
C17 C18 C19 C14 -3.2(2) . . . . ?
C15 C14 C19 N3 -172.27(15) . . . . ?
N1 C14 C19 N3 5.8(2) . . . . ?
C15 C14 C19 C18 2.7(2) . . . . ?
N1 C14 C19 C18 -179.28(14) . . . . ?
C19 N3 C20 P2 -164.22(12) . . . . ?
C22 P2 C20 N3 144.95(12) . . . . ?
C25 P2 C20 N3 -105.99(12) . . . . ?
Cu1 P2 C20 N3 26.33(12) . . . . ?
C25 P2 C22 C23 -40.30(16) . . . . ?
C20 P2 C22 C23 64.63(15) . . . . ?
Cu1 P2 C22 C23 179.17(12) . . . . ?
C25 P2 C22 C21 89.01(15) . . . . ?
C20 P2 C22 C21 -166.06(14) . . . . ?
Cu1 P2 C22 C21 -51.52(15) . . . . ?
C22 P2 C25 C24 171.89(14) . . . . ?
C20 P2 C25 C24 65.70(15) . . . . ?
Cu1 P2 C25 C24 -54.14(16) . . . . ?
C22 P2 C25 C26 -63.46(15) . . . . ?
C20 P2 C25 C26 -169.65(13) . . . . ?
Cu1 P2 C25 C26 70.51(15) . . . . ?
C1 N1 C27 C28 -112.47(17) . . . . ?
C14 N1 C27 C28 41.4(2) . . . . ?
C1 N1 C27 C32 72.56(18) . . . . ?
C14 N1 C27 C32 -133.58(15) . . . . ?
C32 C27 C28 C29 0.2(2) . . . . ?
N1 C27 C28 C29 -174.69(15) . . . . ?
C27 C28 C29 C30 -1.6(3) . . . . ?
C28 C29 C30 C31 0.1(3) . . . . ?
C29 C30 C31 C32 2.8(3) . . . . ?
C33 N4 C32 C31 9.8(2) . . . . ?
C33 N4 C32 C27 -176.66(14) . . . . ?
C30 C31 C32 N4 169.45(16) . . . . ?
C30 C31 C32 C27 -4.1(2) . . . . ?
C28 C27 C32 N4 -171.20(15) . . . . ?
N1 C27 C32 N4 3.9(2) . . . . ?
C28 C27 C32 C31 2.6(2) . . . . ?
N1 C27 C32 C31 177.68(14) . . . . ?
C32 N4 C33 P3 -155.31(13) . . . . ?
C38 P3 C33 N4 143.03(12) . . . . ?
C35 P3 C33 N4 -109.04(12) . . . . ?
Cu1 P3 C33 N4 23.98(12) . . . . ?
C38 P3 C35 C34 172.41(12) . . . . ?
C33 P3 C35 C34 68.45(13) . . . . ?
Cu1 P3 C35 C34 -53.37(14) . . . . ?
C38 P3 C35 C36 -62.76(14) . . . . ?
C33 P3 C35 C36 -166.73(13) . . . . ?
Cu1 P3 C35 C36 71.46(14) . . . . ?
C35 P3 C38 C39 89.31(14) . . . . ?
C33 P3 C38 C39 -165.17(13) . . . . ?
Cu1 P3 C38 C39 -50.74(14) . . . . ?
C35 P3 C38 C37 -40.08(15) . . . . ?
C33 P3 C38 C37 65.44(14) . . . . ?
Cu1 P3 C38 C37 179.87(12) . . . . ?
C64 B1 C40 C41 95.57(17) . . . . ?
C56 B1 C40 C41 -140.78(15) . . . . ?
C48 B1 C40 C41 -26.9(2) . . . . ?
C64 B1 C40 C45 -78.43(18) . . . . ?
C56 B1 C40 C45 45.2(2) . . . . ?
C48 B1 C40 C45 159.12(15) . . . . ?
C45 C40 C41 C42 -0.6(2) . . . . ?
B1 C40 C41 C42 -174.94(15) . . . . ?
C40 C41 C42 C43 0.0(3) . . . . ?
C40 C41 C42 C46 179.69(16) . . . . ?
C41 C42 C43 C44 0.2(3) . . . . ?
C46 C42 C43 C44 -179.44(16) . . . . ?
C42 C43 C44 C45 0.2(3) . . . . ?
C42 C43 C44 C47 -176.91(17) . . . . ?
C43 C44 C45 C40 -0.8(3) . . . . ?
C47 C44 C45 C40 176.21(16) . . . . ?
C41 C40 C45 C44 1.0(2) . . . . ?
B1 C40 C45 C44 175.43(15) . . . . ?
C43 C42 C46 F3 -14.2(3) . . . . ?
C41 C42 C46 F3 166.16(17) . . . . ?
C43 C42 C46 F2 107.0(2) . . . . ?
C41 C42 C46 F2 -72.6(2) . . . . ?
C43 C42 C46 F1 -134.47(18) . . . . ?
C41 C42 C46 F1 45.9(2) . . . . ?
C45 C44 C47 F6 146.28(19) . . . . ?
C43 C44 C47 F6 -36.6(3) . . . . ?
C45 C44 C47 F5 25.7(3) . . . . ?
C43 C44 C47 F5 -157.21(17) . . . . ?
C45 C44 C47 F4 -92.9(2) . . . . ?
C43 C44 C47 F4 84.3(2) . . . . ?
C64 B1 C48 C53 -166.05(14) . . . . ?
C40 B1 C48 C53 -47.6(2) . . . . ?
C56 B1 C48 C53 73.63(17) . . . . ?
C64 B1 C48 C49 22.0(2) . . . . ?
C40 B1 C48 C49 140.45(15) . . . . ?
C56 B1 C48 C49 -98.30(17) . . . . ?
C53 C48 C49 C50 0.3(2) . . . . ?
B1 C48 C49 C50 172.49(15) . . . . ?
C48 C49 C50 C51 0.2(3) . . . . ?
C48 C49 C50 C54 -179.83(15) . . . . ?
C49 C50 C51 C52 -0.6(3) . . . . ?
C54 C50 C51 C52 179.46(16) . . . . ?
C50 C51 C52 C53 0.4(3) . . . . ?
C50 C51 C52 C55 178.35(18) . . . . ?
C51 C52 C53 C48 0.1(3) . . . . ?
C55 C52 C53 C48 -177.84(18) . . . . ?
C49 C48 C53 C52 -0.5(2) . . . . ?
B1 C48 C53 C52 -173.04(16) . . . . ?
C51 C50 C54 F7 177.48(16) . . . . ?
C49 C50 C54 F7 -2.5(2) . . . . ?
C51 C50 C54 F9 56.8(2) . . . . ?
C49 C50 C54 F9 -123.14(18) . . . . ?
C51 C50 C54 F8 -62.2(2) . . . . ?
C49 C50 C54 F8 117.83(19) . . . . ?
C51 C52 C55 F11 -71.6(5) . . . . ?
C53 C52 C55 F11 106.3(5) . . . . ?
C51 C52 C55 F12 154.4(8) . . . . ?
C53 C52 C55 F12 -27.7(8) . . . . ?
C51 C52 C55 F10' 0.6(4) . . . . ?
C53 C52 C55 F10' 178.6(3) . . . . ?
C51 C52 C55 F12' 138.7(4) . . . . ?
C53 C52 C55 F12' -43.3(4) . . . . ?
C51 C52 C55 F11' -112.4(2) . . . . ?
C53 C52 C55 F11' 65.5(3) . . . . ?
C51 C52 C55 F10 48.4(4) . . . . ?
C53 C52 C55 F10 -133.7(4) . . . . ?
C64 B1 C56 C57 -48.0(2) . . . . ?
C40 B1 C56 C57 -167.72(14) . . . . ?
C48 B1 C56 C57 72.12(17) . . . . ?
C64 B1 C56 C61 141.25(16) . . . . ?
C40 B1 C56 C61 21.6(2) . . . . ?
C48 B1 C56 C61 -98.58(17) . . . . ?
C61 C56 C57 C58 1.4(2) . . . . ?
B1 C56 C57 C58 -170.12(15) . . . . ?
C56 C57 C58 C59 -0.2(3) . . . . ?
C56 C57 C58 C62 -178.14(16) . . . . ?
C57 C58 C59 C60 -1.6(3) . . . . ?
C62 C58 C59 C60 176.30(16) . . . . ?
C58 C59 C60 C61 2.1(3) . . . . ?
C58 C59 C60 C63 -178.30(18) . . . . ?
C59 C60 C61 C56 -0.9(3) . . . . ?
C63 C60 C61 C56 179.55(17) . . . . ?
C57 C56 C61 C60 -0.9(2) . . . . ?
B1 C56 C61 C60 170.08(16) . . . . ?
C59 C58 C62 F14 -112.5(2) . . . . ?
C57 C58 C62 F14 65.5(2) . . . . ?
C59 C58 C62 F13 126.8(2) . . . . ?
C57 C58 C62 F13 -55.3(2) . . . . ?
C59 C58 C62 F15 7.8(2) . . . . ?
C57 C58 C62 F15 -174.21(16) . . . . ?
C59 C60 C63 F18' 118.5(5) . . . . ?
C61 C60 C63 F18' -61.9(5) . . . . ?
C59 C60 C63 F17' -105.4(7) . . . . ?
C61 C60 C63 F17' 74.2(7) . . . . ?
C59 C60 C63 F16 43.8(4) . . . . ?
C61 C60 C63 F16 -136.7(3) . . . . ?
C59 C60 C63 F17 -88.1(4) . . . . ?
C61 C60 C63 F17 91.5(4) . . . . ?
C59 C60 C63 F18 158.7(2) . . . . ?
C61 C60 C63 F18 -21.7(3) . . . . ?
C59 C60 C63 F16' -0.8(4) . . . . ?
C61 C60 C63 F16' 178.8(4) . . . . ?
C40 B1 C64 C69 99.74(17) . . . . ?
C56 B1 C64 C69 -24.5(2) . . . . ?
C48 B1 C64 C69 -138.06(15) . . . . ?
C40 B1 C64 C65 -75.18(17) . . . . ?
C56 B1 C64 C65 160.58(14) . . . . ?
C48 B1 C64 C65 47.02(19) . . . . ?
C69 C64 C65 C66 1.4(2) . . . . ?
B1 C64 C65 C66 176.68(15) . . . . ?
C64 C65 C66 C67 -0.4(3) . . . . ?
C64 C65 C66 C70 178.82(17) . . . . ?
C65 C66 C67 C68 -0.7(3) . . . . ?
C70 C66 C67 C68 -179.91(17) . . . . ?
C66 C67 C68 C69 0.8(2) . . . . ?
C66 C67 C68 C71 -177.10(16) . . . . ?
C67 C68 C69 C64 0.3(3) . . . . ?
C71 C68 C69 C64 178.15(16) . . . . ?
C65 C64 C69 C68 -1.3(2) . . . . ?
B1 C64 C69 C68 -176.40(15) . . . . ?
C67 C66 C70 F19' 66.5(6) . . . . ?
C65 C66 C70 F19' -112.6(6) . . . . ?
C67 C66 C70 F21 -5.6(3) . . . . ?
C65 C66 C70 F21 175.2(2) . . . . ?
C67 C66 C70 F21' -148.0(8) . . . . ?
C65 C66 C70 F21' 32.8(8) . . . . ?
C67 C66 C70 F20 -133.3(2) . . . . ?
C65 C66 C70 F20 47.5(3) . . . . ?
C67 C66 C70 F19 111.8(2) . . . . ?
C65 C66 C70 F19 -67.4(2) . . . . ?
C67 C66 C70 F20' -44.2(3) . . . . ?
C65 C66 C70 F20' 136.6(3) . . . . ?
C67 C68 C71 F24 -146.99(17) . . . . ?
C69 C68 C71 F24 35.1(2) . . . . ?
C67 C68 C71 F22 -26.0(2) . . . . ?
C69 C68 C71 F22 156.05(17) . . . . ?
C67 C68 C71 F23 93.5(2) . . . . ?
C69 C68 C71 F23 -84.4(2) . . . . ?

_refine_diff_density_max         1.207
_refine_diff_density_min         -0.900
_refine_diff_density_rms         0.068


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: diethyl ether, pentane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_mo_18178_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2076277'
loop_
_audit_author_name
_audit_author_address
'Brendan Graziano'
;University of Minnesota
United States of America
;
_audit_update_record             
;
2021-04-08 deposited with the CCDC.	2022-05-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            LAlCu
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H60 Al Cu N4 P3, C2 H5 O0.5'
_chemical_formula_sum            'C41 H65 Al Cu N4 O0.50 P3'
_chemical_formula_weight         805.40

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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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                   11.2148(7)
_cell_length_b                   14.0921(10)
_cell_length_c                   14.3396(9)
_cell_angle_alpha                70.906(2)
_cell_angle_beta                 82.680(2)
_cell_angle_gamma                80.584(2)
_cell_volume                     2106.0(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9874
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      33.19

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_F_000             860
_exptl_transmission_factor_min   0.9335
_exptl_transmission_factor_max   0.9464
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    0.688
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed tube'
_diffrn_measurement_device_type  'φ and ω scans'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36968
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.472
_diffrn_reflns_theta_max         33.194
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             15939
_reflns_number_gt                13069
_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       'APEX3, Bruker'
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Shelxle-(Rev. 825) (Huebschle, C. B.,2011)'
_computing_publication_material  ?
_refine_special_details          
;
A disordered Et2O molecule was modeled over 
An inversion center with 0.50 occupancy.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0431P)²+0.6507P] 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         15939
_refine_ls_number_parameters     492
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0332
_refine_ls_wR_factor_ref         0.0898
_refine_ls_wR_factor_gt          0.0842
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_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
Cu1 Cu 0.28952(2) 0.16935(2) 0.15928(2) 0.01004(4) Uani 1 1 d . . . . .
P1 P 0.20439(3) 0.30017(2) 0.03890(2) 0.01257(6) Uani 1 1 d . . . . .
P2 P 0.47109(3) 0.17499(2) 0.20655(2) 0.01149(6) Uani 1 1 d . . . . .
P3 P 0.17955(3) 0.04544(2) 0.24962(2) 0.01107(6) Uani 1 1 d . . . . .
Al1 Al 0.19909(3) 0.26581(3) 0.27804(2) 0.00858(6) Uani 1 1 d . . . . .
N1 N 0.12304(8) 0.34669(7) 0.37427(7) 0.00878(16) Uani 1 1 d . . . . .
N2 N 0.16598(9) 0.39408(7) 0.18158(7) 0.01097(17) Uani 1 1 d . . . . .
N3 N 0.33541(9) 0.24229(8) 0.35127(7) 0.01081(17) Uani 1 1 d . . . . .
N4 N 0.07071(9) 0.18848(7) 0.33684(7) 0.01098(17) Uani 1 1 d . . . . .
C1 C 0.14515(10) 0.45107(8) 0.32205(8) 0.01024(19) Uani 1 1 d . . . . .
C2 C 0.14958(11) 0.52160(9) 0.36882(9) 0.0138(2) Uani 1 1 d . . . . .
H2 H 0.139397 0.502940 0.439001 0.017 Uiso 1 1 calc R U . . .
C3 C 0.16901(12) 0.62036(10) 0.31326(10) 0.0167(2) Uani 1 1 d . . . . .
H3 H 0.172657 0.669319 0.344917 0.020 Uiso 1 1 calc R U . . .
C4 C 0.18288(12) 0.64556(9) 0.21083(10) 0.0170(2) Uani 1 1 d . . . . .
H4 H 0.194597 0.712918 0.172347 0.020 Uiso 1 1 calc R U . . .
C5 C 0.18000(11) 0.57427(9) 0.16310(9) 0.0142(2) Uani 1 1 d . . . . .
H5 H 0.189614 0.593665 0.092870 0.017 Uiso 1 1 calc R U . . .
C6 C 0.16298(10) 0.47382(9) 0.21809(8) 0.01090(19) Uani 1 1 d . . . . .
C7 C 0.18145(11) 0.41747(9) 0.07495(8) 0.0134(2) Uani 1 1 d . . . . .
H00M H 0.252354 0.454703 0.048751 0.016 Uiso 1 1 calc R U . . .
H00N H 0.108839 0.461719 0.045432 0.016 Uiso 1 1 calc R U . . .
C8 C 0.29302(14) 0.34555(10) -0.08323(9) 0.0207(3) Uani 1 1 d . . . . .
H8 H 0.362934 0.374086 -0.070280 0.025 Uiso 1 1 calc R U . . .
C9 C 0.22368(17) 0.43222(12) -0.16131(10) 0.0309(4) Uani 1 1 d . . . . .
H01Y H 0.278945 0.457749 -0.219816 0.046 Uiso 1 1 calc R U . . .
H01Z H 0.190943 0.487087 -0.133664 0.046 Uiso 1 1 calc R U . . .
H010 H 0.156971 0.407029 -0.180196 0.046 Uiso 1 1 calc R U . . .
C10 C 0.34847(16) 0.25825(12) -0.12310(11) 0.0279(3) Uani 1 1 d . . . . .
H01M H 0.406308 0.282828 -0.180014 0.042 Uiso 1 1 calc R U . . .
H01N H 0.284032 0.231957 -0.143687 0.042 Uiso 1 1 calc R U . . .
H01O H 0.390562 0.204122 -0.071099 0.042 Uiso 1 1 calc R U . . .
C11 C 0.04874(13) 0.30224(10) 0.00580(10) 0.0183(2) Uani 1 1 d . . . . .
H11 H 0.026348 0.369895 -0.043679 0.022 Uiso 1 1 calc R U . . .
C12 C -0.04247(13) 0.29345(11) 0.09596(11) 0.0225(3) Uani 1 1 d . . . . .
H01A H -0.124955 0.305286 0.075098 0.034 Uiso 1 1 calc R U . . .
H01B H -0.032924 0.343969 0.126983 0.034 Uiso 1 1 calc R U . . .
H01C H -0.028055 0.225471 0.143643 0.034 Uiso 1 1 calc R U . . .
C13 C 0.04160(16) 0.22216(11) -0.04330(12) 0.0273(3) Uani 1 1 d . . . . .
H01J H -0.043553 0.215269 -0.045100 0.041 Uiso 1 1 calc R U . . .
H01K H 0.083936 0.157059 -0.005275 0.041 Uiso 1 1 calc R U . . .
H01L H 0.079852 0.242827 -0.110968 0.041 Uiso 1 1 calc R U . . .
C14 C 0.18928(10) 0.29962(9) 0.46304(8) 0.01026(19) Uani 1 1 d . . . . .
C15 C 0.14457(11) 0.30545(10) 0.55530(8) 0.0134(2) Uani 1 1 d . . . . .
H15 H 0.064536 0.337252 0.564866 0.016 Uiso 1 1 calc R U . . .
C16 C 0.21755(12) 0.26432(11) 0.63488(9) 0.0178(2) Uani 1 1 d . . . . .
H16 H 0.187958 0.268194 0.698794 0.021 Uiso 1 1 calc R U . . .
C17 C 0.33388(12) 0.21776(11) 0.61892(9) 0.0191(2) Uani 1 1 d . . . . .
H17 H 0.384563 0.191397 0.672289 0.023 Uiso 1 1 calc R U . . .
C18 C 0.37805(11) 0.20880(10) 0.52636(9) 0.0159(2) Uani 1 1 d . . . . .
H18 H 0.457543 0.175576 0.517730 0.019 Uiso 1 1 calc R U . . .
C019 C 0.60746(15) 0.27386(14) 0.03227(12) 0.0301(3) Uani 1 1 d . . . . .
H01P H 0.637275 0.337885 -0.006865 0.045 Uiso 1 1 calc R U . . .
H01Q H 0.539580 0.263997 0.001115 0.045 Uiso 1 1 calc R U . . .
H01R H 0.672900 0.217779 0.035436 0.045 Uiso 1 1 calc R U . . .
C19 C 0.30555(10) 0.24868(9) 0.44566(8) 0.01069(19) Uani 1 1 d . . . . .
C20 C 0.45509(10) 0.19207(9) 0.33143(9) 0.0126(2) Uani 1 1 d . . . . .
H00C H 0.468760 0.125100 0.382547 0.015 Uiso 1 1 calc R U . . .
H00D H 0.517293 0.232896 0.335007 0.015 Uiso 1 1 calc R U . . .
C22 C 0.56472(12) 0.27685(11) 0.13713(10) 0.0205(3) Uani 1 1 d . . . . .
H22 H 0.638457 0.266314 0.173684 0.025 Uiso 1 1 calc R U . . .
C23 C 0.49582(14) 0.38064(11) 0.13443(13) 0.0294(3) Uani 1 1 d . . . . .
H011 H 0.550135 0.432545 0.105693 0.044 Uiso 1 1 calc R U . . .
H015 H 0.466357 0.380186 0.201903 0.044 Uiso 1 1 calc R U . . .
H016 H 0.426829 0.395713 0.093976 0.044 Uiso 1 1 calc R U . . .
C24 C 0.70214(13) 0.06200(13) 0.26322(13) 0.0274(3) Uani 1 1 d . . . . .
H01G H 0.748220 -0.005850 0.283383 0.041 Uiso 1 1 calc R U . . .
H01H H 0.687919 0.088558 0.319435 0.041 Uiso 1 1 calc R U . . .
H01I H 0.748249 0.106975 0.208689 0.041 Uiso 1 1 calc R U . . .
C25 C 0.58027(11) 0.05625(10) 0.22905(10) 0.0167(2) Uani 1 1 d . . . . .
H25 H 0.541200 0.004694 0.285225 0.020 Uiso 1 1 calc R U . . .
C26 C 0.59760(14) 0.01425(12) 0.14169(11) 0.0264(3) Uani 1 1 d . . . . .
H01S H 0.643603 -0.053665 0.161125 0.040 Uiso 1 1 calc R U . . .
H01T H 0.642115 0.058929 0.085686 0.040 Uiso 1 1 calc R U . . .
H01U H 0.518186 0.010600 0.122320 0.040 Uiso 1 1 calc R U . . .
C27 C -0.00509(10) 0.33253(9) 0.38826(8) 0.01029(19) Uani 1 1 d . . . . .
C28 C -0.09702(11) 0.40042(9) 0.41231(9) 0.0134(2) Uani 1 1 d . . . . .
H28 H -0.079079 0.461612 0.418411 0.016 Uiso 1 1 calc R U . . .
C29 C -0.21664(11) 0.37909(10) 0.42769(9) 0.0163(2) Uani 1 1 d . . . . .
H29 H -0.280710 0.425201 0.444520 0.020 Uiso 1 1 calc R U . . .
C30 C -0.24004(11) 0.28943(11) 0.41793(10) 0.0170(2) Uani 1 1 d . . . . .
H30 H -0.320834 0.273478 0.430324 0.020 Uiso 1 1 calc R U . . .
C31 C -0.14790(11) 0.22184(10) 0.39033(9) 0.0154(2) Uani 1 1 d . . . . .
H31 H -0.166724 0.161127 0.383747 0.019 Uiso 1 1 calc R U . . .
C32 C -0.02739(10) 0.24328(9) 0.37225(8) 0.01110(19) Uani 1 1 d . . . . .
C33 C 0.04833(10) 0.09664(9) 0.32098(9) 0.0126(2) Uani 1 1 d . . . . .
H00A H -0.025095 0.111139 0.284387 0.015 Uiso 1 1 calc R U . . .
H33 H 0.033102 0.045009 0.385788 0.015 Uiso 1 1 calc R U . . .
C34 C 0.29232(12) -0.02602(10) 0.42510(10) 0.0186(2) Uani 1 1 d . . . . .
H01D H 0.317487 -0.083607 0.482344 0.028 Uiso 1 1 calc R U . . .
H01E H 0.228834 0.020467 0.447053 0.028 Uiso 1 1 calc R U . . .
H01F H 0.362123 0.009584 0.393286 0.028 Uiso 1 1 calc R U . . .
C35 C 0.24320(11) -0.06424(9) 0.35115(9) 0.0149(2) Uani 1 1 d . . . . .
H35 H 0.174937 -0.103012 0.386753 0.018 Uiso 1 1 calc R U . . .
C36 C 0.33929(12) -0.13691(10) 0.31410(11) 0.0199(2) Uani 1 1 d . . . . .
H00F H 0.375509 -0.189008 0.370757 0.030 Uiso 1 1 calc R U . . .
H00G H 0.402484 -0.099136 0.271376 0.030 Uiso 1 1 calc R U . . .
H00L H 0.301414 -0.169127 0.276424 0.030 Uiso 1 1 calc R U . . .
C37 C 0.02437(12) -0.09533(10) 0.24465(11) 0.0214(3) Uani 1 1 d . . . . .
H00S H -0.027933 -0.111734 0.203833 0.032 Uiso 1 1 calc R U . . .
H00T H -0.025675 -0.072844 0.296610 0.032 Uiso 1 1 calc R U . . .
H37 H 0.080488 -0.155608 0.275054 0.032 Uiso 1 1 calc R U . . .
C38 C 0.09649(12) -0.01080(9) 0.17982(10) 0.0157(2) Uani 1 1 d . . . . .
H38 H 0.034975 0.045215 0.145017 0.019 Uiso 1 1 calc R U . . .
C39 C 0.17824(13) -0.04218(11) 0.09790(11) 0.0218(3) Uani 1 1 d . . . . .
H01V H 0.128020 -0.054983 0.053250 0.033 Uiso 1 1 calc R U . . .
H01W H 0.232639 -0.103919 0.127574 0.033 Uiso 1 1 calc R U . . .
H01X H 0.226346 0.012291 0.060487 0.033 Uiso 1 1 calc R U . . .
C40 C 0.4777(3) 0.5016(3) 0.3196(3) 0.0355(8) Uani 0.5 1 d D . P A -1
H40A H 0.471439 0.547894 0.251978 0.053 Uiso 0.5 1 calc R U P A -1
H40B H 0.402107 0.471720 0.343112 0.053 Uiso 0.5 1 calc R U P A -1
H40C H 0.545317 0.447692 0.320408 0.053 Uiso 0.5 1 calc R U P A -1
C41 C 0.4994(3) 0.5589(3) 0.3861(3) 0.0271(6) Uani 0.5 1 d D . P A -1
H41A H 0.577584 0.586682 0.364750 0.033 Uiso 0.5 1 calc R U P A -1
H41B H 0.433982 0.616092 0.382664 0.033 Uiso 0.5 1 calc R U P A -1
O1 O 0.5019(4) 0.4923(3) 0.4839(2) 0.0238(6) Uani 0.5 1 d D . P A -1
C42 C 0.5421(3) 0.5335(3) 0.5506(3) 0.0279(6) Uani 0.5 1 d D . P A -1
H42A H 0.491691 0.598562 0.549084 0.033 Uiso 0.5 1 calc R U P A -1
H42B H 0.627431 0.546196 0.531624 0.033 Uiso 0.5 1 calc R U P A -1
C43 C 0.5310(4) 0.4581(4) 0.6529(3) 0.0419(9) Uani 0.5 1 d D . P A -1
H43A H 0.560069 0.484089 0.700253 0.063 Uiso 0.5 1 calc R U P A -1
H43B H 0.579857 0.393652 0.653185 0.063 Uiso 0.5 1 calc R U P A -1
H43C H 0.445890 0.447568 0.671617 0.063 Uiso 0.5 1 calc R U P A -1


_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 P1 2.2476(4) . ?
Cu1 P2 2.2477(4) . ?
Cu1 P3 2.2508(3) . ?
Cu1 Al1 2.5298(4) . ?
P1 C7 1.8580(12) . ?
P1 C11 1.8597(13) . ?
P1 C8 1.8697(13) . ?
P2 C22 1.8564(13) . ?
P2 C25 1.8655(13) . ?
P2 C20 1.8662(12) . ?
P3 C35 1.8573(13) . ?
P3 C33 1.8668(12) . ?
P3 C38 1.8697(13) . ?
Al1 N3 1.8882(10) . ?
Al1 N4 1.8906(10) . ?
Al1 N2 1.8957(10) . ?
Al1 N1 2.0836(10) . ?
N1 C1 1.4619(15) . ?
N1 C27 1.4625(14) . ?
N1 C14 1.4627(14) . ?
N2 C6 1.3806(15) . ?
N2 C7 1.4485(14) . ?
N3 C19 1.3808(14) . ?
N3 C20 1.4515(15) . ?
N4 C32 1.3788(15) . ?
N4 C33 1.4502(15) . ?
C1 C2 1.3787(16) . ?
C1 C6 1.4132(15) . ?
C2 C3 1.3960(17) . ?
C2 H2 0.9500 . ?
C3 C4 1.3880(18) . ?
C3 H3 0.9500 . ?
C4 C5 1.3945(17) . ?
C4 H4 0.9500 . ?
C5 C6 1.4078(16) . ?
C5 H5 0.9500 . ?
C7 H00M 0.9900 . ?
C7 H00N 0.9900 . ?
C8 C10 1.5317(19) . ?
C8 C9 1.538(2) . ?
C8 H8 1.0000 . ?
C9 H01Y 0.9800 . ?
C9 H01Z 0.9800 . ?
C9 H010 0.9800 . ?
C10 H01M 0.9800 . ?
C10 H01N 0.9800 . ?
C10 H01O 0.9800 . ?
C11 C12 1.527(2) . ?
C11 C13 1.5294(19) . ?
C11 H11 1.0000 . ?
C12 H01A 0.9800 . ?
C12 H01B 0.9800 . ?
C12 H01C 0.9800 . ?
C13 H01J 0.9800 . ?
C13 H01K 0.9800 . ?
C13 H01L 0.9800 . ?
C14 C15 1.3774(15) . ?
C14 C19 1.4162(16) . ?
C15 C16 1.3993(17) . ?
C15 H15 0.9500 . ?
C16 C17 1.3881(19) . ?
C16 H16 0.9500 . ?
C17 C18 1.3945(17) . ?
C17 H17 0.9500 . ?
C18 C19 1.4074(16) . ?
C18 H18 0.9500 . ?
C019 C22 1.531(2) . ?
C019 H01P 0.9800 . ?
C019 H01Q 0.9800 . ?
C019 H01R 0.9800 . ?
C20 H00C 0.9900 . ?
C20 H00D 0.9900 . ?
C22 C23 1.529(2) . ?
C22 H22 1.0000 . ?
C23 H011 0.9800 . ?
C23 H015 0.9800 . ?
C23 H016 0.9800 . ?
C24 C25 1.5322(19) . ?
C24 H01G 0.9800 . ?
C24 H01H 0.9800 . ?
C24 H01I 0.9800 . ?
C25 C26 1.5307(19) . ?
C25 H25 1.0000 . ?
C26 H01S 0.9800 . ?
C26 H01T 0.9800 . ?
C26 H01U 0.9800 . ?
C27 C28 1.3782(16) . ?
C27 C32 1.4155(16) . ?
C28 C29 1.3971(17) . ?
C28 H28 0.9500 . ?
C29 C30 1.3850(19) . ?
C29 H29 0.9500 . ?
C30 C31 1.3972(18) . ?
C30 H30 0.9500 . ?
C31 C32 1.4064(16) . ?
C31 H31 0.9500 . ?
C33 H00A 0.9900 . ?
C33 H33 0.9900 . ?
C34 C35 1.5289(18) . ?
C34 H01D 0.9800 . ?
C34 H01E 0.9800 . ?
C34 H01F 0.9800 . ?
C35 C36 1.5301(18) . ?
C35 H35 1.0000 . ?
C36 H00F 0.9800 . ?
C36 H00G 0.9800 . ?
C36 H00L 0.9800 . ?
C37 C38 1.5285(18) . ?
C37 H00S 0.9800 . ?
C37 H00T 0.9800 . ?
C37 H37 0.9800 . ?
C38 C39 1.5327(19) . ?
C38 H38 1.0000 . ?
C39 H01V 0.9800 . ?
C39 H01W 0.9800 . ?
C39 H01X 0.9800 . ?
C40 C41 1.500(5) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 O1 1.410(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
O1 C42 1.419(4) . ?
C42 C43 1.508(5) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?

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
P1 Cu1 P2 120.083(14) . . ?
P1 Cu1 P3 119.569(13) . . ?
P2 Cu1 P3 119.529(13) . . ?
P1 Cu1 Al1 87.062(13) . . ?
P2 Cu1 Al1 86.603(12) . . ?
P3 Cu1 Al1 87.314(13) . . ?
C7 P1 C11 99.54(6) . . ?
C7 P1 C8 99.58(6) . . ?
C11 P1 C8 104.14(6) . . ?
C7 P1 Cu1 110.13(4) . . ?
C11 P1 Cu1 120.91(4) . . ?
C8 P1 Cu1 118.89(5) . . ?
C22 P2 C25 104.26(6) . . ?
C22 P2 C20 100.00(6) . . ?
C25 P2 C20 100.43(6) . . ?
C22 P2 Cu1 121.72(5) . . ?
C25 P2 Cu1 116.40(4) . . ?
C20 P2 Cu1 110.87(4) . . ?
C35 P3 C33 99.52(6) . . ?
C35 P3 C38 104.84(6) . . ?
C33 P3 C38 99.56(6) . . ?
C35 P3 Cu1 122.00(4) . . ?
C33 P3 Cu1 110.52(4) . . ?
C38 P3 Cu1 116.86(4) . . ?
N3 Al1 N4 117.41(5) . . ?
N3 Al1 N2 118.27(5) . . ?
N4 Al1 N2 119.33(5) . . ?
N3 Al1 N1 82.77(4) . . ?
N4 Al1 N1 82.56(4) . . ?
N2 Al1 N1 82.26(4) . . ?
N3 Al1 Cu1 97.95(3) . . ?
N4 Al1 Cu1 97.46(3) . . ?
N2 Al1 Cu1 97.01(3) . . ?
N1 Al1 Cu1 179.17(3) . . ?
C1 N1 C27 113.87(9) . . ?
C1 N1 C14 113.38(9) . . ?
C27 N1 C14 114.55(9) . . ?
C1 N1 Al1 104.88(7) . . ?
C27 N1 Al1 104.15(7) . . ?
C14 N1 Al1 104.54(7) . . ?
C6 N2 C7 116.53(9) . . ?
C6 N2 Al1 113.02(7) . . ?
C7 N2 Al1 127.36(8) . . ?
C19 N3 C20 117.25(9) . . ?
C19 N3 Al1 113.11(7) . . ?
C20 N3 Al1 127.01(8) . . ?
C32 N4 C33 116.57(9) . . ?
C32 N4 Al1 112.68(8) . . ?
C33 N4 Al1 127.49(8) . . ?
C2 C1 C6 122.35(11) . . ?
C2 C1 N1 123.75(10) . . ?
C6 C1 N1 113.89(9) . . ?
C1 C2 C3 120.15(11) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C4 C3 C2 118.63(11) . . ?
C4 C3 H3 120.7 . . ?
C2 C3 H3 120.7 . . ?
C3 C4 C5 121.52(11) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 H4 119.2 . . ?
C4 C5 C6 120.58(11) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
N2 C6 C5 126.92(10) . . ?
N2 C6 C1 116.32(10) . . ?
C5 C6 C1 116.72(10) . . ?
N2 C7 P1 111.05(8) . . ?
N2 C7 H00M 109.4 . . ?
P1 C7 H00M 109.4 . . ?
N2 C7 H00N 109.4 . . ?
P1 C7 H00N 109.4 . . ?
H00M C7 H00N 108.0 . . ?
C10 C8 C9 111.80(12) . . ?
C10 C8 P1 111.97(10) . . ?
C9 C8 P1 114.31(10) . . ?
C10 C8 H8 106.0 . . ?
C9 C8 H8 106.0 . . ?
P1 C8 H8 106.0 . . ?
C8 C9 H01Y 109.5 . . ?
C8 C9 H01Z 109.5 . . ?
H01Y C9 H01Z 109.5 . . ?
C8 C9 H010 109.5 . . ?
H01Y C9 H010 109.5 . . ?
H01Z C9 H010 109.5 . . ?
C8 C10 H01M 109.5 . . ?
C8 C10 H01N 109.5 . . ?
H01M C10 H01N 109.5 . . ?
C8 C10 H01O 109.5 . . ?
H01M C10 H01O 109.5 . . ?
H01N C10 H01O 109.5 . . ?
C12 C11 C13 111.82(12) . . ?
C12 C11 P1 110.71(9) . . ?
C13 C11 P1 112.60(10) . . ?
C12 C11 H11 107.1 . . ?
C13 C11 H11 107.1 . . ?
P1 C11 H11 107.1 . . ?
C11 C12 H01A 109.5 . . ?
C11 C12 H01B 109.5 . . ?
H01A C12 H01B 109.5 . . ?
C11 C12 H01C 109.5 . . ?
H01A C12 H01C 109.5 . . ?
H01B C12 H01C 109.5 . . ?
C11 C13 H01J 109.5 . . ?
C11 C13 H01K 109.5 . . ?
H01J C13 H01K 109.5 . . ?
C11 C13 H01L 109.5 . . ?
H01J C13 H01L 109.5 . . ?
H01K C13 H01L 109.5 . . ?
C15 C14 C19 122.49(11) . . ?
C15 C14 N1 123.52(10) . . ?
C19 C14 N1 113.99(9) . . ?
C14 C15 C16 119.71(11) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C17 C16 C15 118.93(11) . . ?
C17 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
C16 C17 C18 121.52(11) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 H17 119.2 . . ?
C17 C18 C19 120.39(11) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C22 C019 H01P 109.5 . . ?
C22 C019 H01Q 109.5 . . ?
H01P C019 H01Q 109.5 . . ?
C22 C019 H01R 109.5 . . ?
H01P C019 H01R 109.5 . . ?
H01Q C019 H01R 109.5 . . ?
N3 C19 C18 126.74(11) . . ?
N3 C19 C14 116.40(10) . . ?
C18 C19 C14 116.86(10) . . ?
N3 C20 P2 111.01(8) . . ?
N3 C20 H00C 109.4 . . ?
P2 C20 H00C 109.4 . . ?
N3 C20 H00D 109.4 . . ?
P2 C20 H00D 109.4 . . ?
H00C C20 H00D 108.0 . . ?
C23 C22 C019 110.69(13) . . ?
C23 C22 P2 110.52(9) . . ?
C019 C22 P2 112.57(10) . . ?
C23 C22 H22 107.6 . . ?
C019 C22 H22 107.6 . . ?
P2 C22 H22 107.6 . . ?
C22 C23 H011 109.5 . . ?
C22 C23 H015 109.5 . . ?
H011 C23 H015 109.5 . . ?
C22 C23 H016 109.5 . . ?
H011 C23 H016 109.5 . . ?
H015 C23 H016 109.5 . . ?
C25 C24 H01G 109.5 . . ?
C25 C24 H01H 109.5 . . ?
H01G C24 H01H 109.5 . . ?
C25 C24 H01I 109.5 . . ?
H01G C24 H01I 109.5 . . ?
H01H C24 H01I 109.5 . . ?
C26 C25 C24 111.51(11) . . ?
C26 C25 P2 112.40(10) . . ?
C24 C25 P2 115.07(10) . . ?
C26 C25 H25 105.7 . . ?
C24 C25 H25 105.7 . . ?
P2 C25 H25 105.7 . . ?
C25 C26 H01S 109.5 . . ?
C25 C26 H01T 109.5 . . ?
H01S C26 H01T 109.5 . . ?
C25 C26 H01U 109.5 . . ?
H01S C26 H01U 109.5 . . ?
H01T C26 H01U 109.5 . . ?
C28 C27 C32 122.42(11) . . ?
C28 C27 N1 123.73(10) . . ?
C32 C27 N1 113.83(10) . . ?
C27 C28 C29 119.89(11) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
C30 C29 C28 118.74(11) . . ?
C30 C29 H29 120.6 . . ?
C28 C29 H29 120.6 . . ?
C29 C30 C31 121.70(11) . . ?
C29 C30 H30 119.2 . . ?
C31 C30 H30 119.2 . . ?
C30 C31 C32 120.29(11) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
N4 C32 C31 126.75(11) . . ?
N4 C32 C27 116.44(10) . . ?
C31 C32 C27 116.76(11) . . ?
N4 C33 P3 111.50(8) . . ?
N4 C33 H00A 109.3 . . ?
P3 C33 H00A 109.3 . . ?
N4 C33 H33 109.3 . . ?
P3 C33 H33 109.3 . . ?
H00A C33 H33 108.0 . . ?
C35 C34 H01D 109.5 . . ?
C35 C34 H01E 109.5 . . ?
H01D C34 H01E 109.5 . . ?
C35 C34 H01F 109.5 . . ?
H01D C34 H01F 109.5 . . ?
H01E C34 H01F 109.5 . . ?
C34 C35 C36 111.55(11) . . ?
C34 C35 P3 109.48(9) . . ?
C36 C35 P3 113.18(9) . . ?
C34 C35 H35 107.5 . . ?
C36 C35 H35 107.5 . . ?
P3 C35 H35 107.5 . . ?
C35 C36 H00F 109.5 . . ?
C35 C36 H00G 109.5 . . ?
H00F C36 H00G 109.5 . . ?
C35 C36 H00L 109.5 . . ?
H00F C36 H00L 109.5 . . ?
H00G C36 H00L 109.5 . . ?
C38 C37 H00S 109.5 . . ?
C38 C37 H00T 109.5 . . ?
H00S C37 H00T 109.5 . . ?
C38 C37 H37 109.5 . . ?
H00S C37 H37 109.5 . . ?
H00T C37 H37 109.5 . . ?
C37 C38 C39 111.90(11) . . ?
C37 C38 P3 114.73(9) . . ?
C39 C38 P3 112.42(9) . . ?
C37 C38 H38 105.6 . . ?
C39 C38 H38 105.6 . . ?
P3 C38 H38 105.6 . . ?
C38 C39 H01V 109.5 . . ?
C38 C39 H01W 109.5 . . ?
H01V C39 H01W 109.5 . . ?
C38 C39 H01X 109.5 . . ?
H01V C39 H01X 109.5 . . ?
H01W C39 H01X 109.5 . . ?
C41 C40 H40A 109.5 . . ?
C41 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C41 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O1 C41 C40 108.6(3) . . ?
O1 C41 H41A 110.0 . . ?
C40 C41 H41A 110.0 . . ?
O1 C41 H41B 110.0 . . ?
C40 C41 H41B 110.0 . . ?
H41A C41 H41B 108.3 . . ?
C41 O1 C42 113.5(4) . . ?
O1 C42 C43 107.8(4) . . ?
O1 C42 H42A 110.1 . . ?
C43 C42 H42A 110.1 . . ?
O1 C42 H42B 110.1 . . ?
C43 C42 H42B 110.1 . . ?
H42A C42 H42B 108.5 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 Al1 N2 C6 -51.40(9) . . . . ?
N4 Al1 N2 C6 102.97(8) . . . . ?
N1 Al1 N2 C6 26.05(8) . . . . ?
Cu1 Al1 N2 C6 -154.37(7) . . . . ?
N3 Al1 N2 C7 107.83(10) . . . . ?
N4 Al1 N2 C7 -97.80(10) . . . . ?
N1 Al1 N2 C7 -174.72(10) . . . . ?
Cu1 Al1 N2 C7 4.86(10) . . . . ?
N4 Al1 N3 C19 -52.65(9) . . . . ?
N2 Al1 N3 C19 102.21(9) . . . . ?
N1 Al1 N3 C19 25.06(8) . . . . ?
Cu1 Al1 N3 C19 -155.37(8) . . . . ?
N4 Al1 N3 C20 108.29(10) . . . . ?
N2 Al1 N3 C20 -96.85(10) . . . . ?
N1 Al1 N3 C20 -174.00(10) . . . . ?
Cu1 Al1 N3 C20 5.57(10) . . . . ?
N3 Al1 N4 C32 104.33(8) . . . . ?
N2 Al1 N4 C32 -50.26(9) . . . . ?
N1 Al1 N4 C32 26.49(8) . . . . ?
Cu1 Al1 N4 C32 -152.67(7) . . . . ?
N3 Al1 N4 C33 -96.98(10) . . . . ?
N2 Al1 N4 C33 108.44(10) . . . . ?
N1 Al1 N4 C33 -174.81(10) . . . . ?
Cu1 Al1 N4 C33 6.03(10) . . . . ?
C27 N1 C1 C2 90.64(13) . . . . ?
C14 N1 C1 C2 -42.69(15) . . . . ?
Al1 N1 C1 C2 -156.14(10) . . . . ?
C27 N1 C1 C6 -89.91(11) . . . . ?
C14 N1 C1 C6 136.76(10) . . . . ?
Al1 N1 C1 C6 23.31(11) . . . . ?
C6 C1 C2 C3 1.76(18) . . . . ?
N1 C1 C2 C3 -178.83(11) . . . . ?
C1 C2 C3 C4 0.37(19) . . . . ?
C2 C3 C4 C5 -1.18(19) . . . . ?
C3 C4 C5 C6 -0.10(19) . . . . ?
C7 N2 C6 C5 -3.78(17) . . . . ?
Al1 N2 C6 C5 157.86(10) . . . . ?
C7 N2 C6 C1 178.63(10) . . . . ?
Al1 N2 C6 C1 -19.73(13) . . . . ?
C4 C5 C6 N2 -175.48(12) . . . . ?
C4 C5 C6 C1 2.10(17) . . . . ?
C2 C1 C6 N2 174.89(11) . . . . ?
N1 C1 C6 N2 -4.57(14) . . . . ?
C2 C1 C6 C5 -2.96(17) . . . . ?
N1 C1 C6 C5 177.58(10) . . . . ?
C6 N2 C7 P1 172.34(8) . . . . ?
Al1 N2 C7 P1 13.74(13) . . . . ?
C11 P1 C7 N2 100.29(9) . . . . ?
C8 P1 C7 N2 -153.48(9) . . . . ?
Cu1 P1 C7 N2 -27.77(9) . . . . ?
C7 P1 C8 C10 168.43(11) . . . . ?
C11 P1 C8 C10 -89.11(12) . . . . ?
Cu1 P1 C8 C10 48.98(12) . . . . ?
C7 P1 C8 C9 -63.13(12) . . . . ?
C11 P1 C8 C9 39.33(13) . . . . ?
Cu1 P1 C8 C9 177.42(10) . . . . ?
C7 P1 C11 C12 -62.96(10) . . . . ?
C8 P1 C11 C12 -165.45(10) . . . . ?
Cu1 P1 C11 C12 57.53(11) . . . . ?
C7 P1 C11 C13 171.04(10) . . . . ?
C8 P1 C11 C13 68.55(11) . . . . ?
Cu1 P1 C11 C13 -68.47(11) . . . . ?
C1 N1 C14 C15 88.67(13) . . . . ?
C27 N1 C14 C15 -44.33(15) . . . . ?
Al1 N1 C14 C15 -157.67(10) . . . . ?
C1 N1 C14 C19 -90.12(12) . . . . ?
C27 N1 C14 C19 136.88(10) . . . . ?
Al1 N1 C14 C19 23.54(11) . . . . ?
C19 C14 C15 C16 3.24(18) . . . . ?
N1 C14 C15 C16 -175.45(11) . . . . ?
C14 C15 C16 C17 -0.4(2) . . . . ?
C15 C16 C17 C18 -1.7(2) . . . . ?
C16 C17 C18 C19 1.1(2) . . . . ?
C20 N3 C19 C18 -1.99(17) . . . . ?
Al1 N3 C19 C18 160.95(11) . . . . ?
C20 N3 C19 C14 178.85(10) . . . . ?
Al1 N3 C19 C14 -18.21(13) . . . . ?
C17 C18 C19 N3 -177.50(12) . . . . ?
C17 C18 C19 C14 1.66(18) . . . . ?
C15 C14 C19 N3 175.41(11) . . . . ?
N1 C14 C19 N3 -5.78(14) . . . . ?
C15 C14 C19 C18 -3.83(17) . . . . ?
N1 C14 C19 C18 174.97(10) . . . . ?
C19 N3 C20 P2 172.17(8) . . . . ?
Al1 N3 C20 P2 11.92(13) . . . . ?
C22 P2 C20 N3 103.80(9) . . . . ?
C25 P2 C20 N3 -149.53(9) . . . . ?
Cu1 P2 C20 N3 -25.89(9) . . . . ?
C25 P2 C22 C23 -166.44(11) . . . . ?
C20 P2 C22 C23 -62.88(12) . . . . ?
Cu1 P2 C22 C23 59.42(12) . . . . ?
C25 P2 C22 C019 69.23(12) . . . . ?
C20 P2 C22 C019 172.79(11) . . . . ?
Cu1 P2 C22 C019 -64.92(12) . . . . ?
C22 P2 C25 C26 -84.94(11) . . . . ?
C20 P2 C25 C26 171.82(10) . . . . ?
Cu1 P2 C25 C26 52.10(11) . . . . ?
C22 P2 C25 C24 44.15(12) . . . . ?
C20 P2 C25 C24 -59.08(11) . . . . ?
Cu1 P2 C25 C24 -178.80(9) . . . . ?
C1 N1 C27 C28 -39.79(15) . . . . ?
C14 N1 C27 C28 92.99(13) . . . . ?
Al1 N1 C27 C28 -153.44(10) . . . . ?
C1 N1 C27 C32 138.61(10) . . . . ?
C14 N1 C27 C32 -88.61(12) . . . . ?
Al1 N1 C27 C32 24.96(11) . . . . ?
C32 C27 C28 C29 3.97(18) . . . . ?
N1 C27 C28 C29 -177.75(11) . . . . ?
C27 C28 C29 C30 -0.22(18) . . . . ?
C28 C29 C30 C31 -2.0(2) . . . . ?
C29 C30 C31 C32 0.5(2) . . . . ?
C33 N4 C32 C31 -3.10(17) . . . . ?
Al1 N4 C32 C31 158.09(10) . . . . ?
C33 N4 C32 C27 179.61(10) . . . . ?
Al1 N4 C32 C27 -19.20(13) . . . . ?
C30 C31 C32 N4 -174.23(12) . . . . ?
C30 C31 C32 C27 3.06(18) . . . . ?
C28 C27 C32 N4 172.25(11) . . . . ?
N1 C27 C32 N4 -6.18(14) . . . . ?
C28 C27 C32 C31 -5.32(17) . . . . ?
N1 C27 C32 C31 176.25(10) . . . . ?
C32 N4 C33 P3 168.37(8) . . . . ?
Al1 N4 C33 P3 10.38(13) . . . . ?
C35 P3 C33 N4 105.74(9) . . . . ?
C38 P3 C33 N4 -147.30(9) . . . . ?
Cu1 P3 C33 N4 -23.78(9) . . . . ?
C33 P3 C35 C34 -66.47(9) . . . . ?
C38 P3 C35 C34 -169.10(9) . . . . ?
Cu1 P3 C35 C34 55.11(10) . . . . ?
C33 P3 C35 C36 168.40(9) . . . . ?
C38 P3 C35 C36 65.77(10) . . . . ?
Cu1 P3 C35 C36 -70.01(10) . . . . ?
C35 P3 C38 C37 40.91(11) . . . . ?
C33 P3 C38 C37 -61.69(10) . . . . ?
Cu1 P3 C38 C37 179.38(8) . . . . ?
C35 P3 C38 C39 -88.45(10) . . . . ?
C33 P3 C38 C39 168.95(9) . . . . ?
Cu1 P3 C38 C39 50.02(10) . . . . ?
C40 C41 O1 C42 170.0(3) . . . . ?
C41 O1 C42 C43 175.7(3) . . . . ?

_refine_diff_density_max         0.577
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.068

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: diethyl ether'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Heat-sensitive
####################################################################### 
# 
# 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_mo_18181_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2076278'
loop_
_audit_author_name
_audit_author_address
'Brendan Graziano'
;University of Minnesota
United States of America
;
_audit_update_record             
;
2021-04-08 deposited with the CCDC.	2022-05-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            LGaCu
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H60 Al Cu N4 P3, C3.5 H4'
_chemical_formula_sum            'C42.50 H64 Cu Ga N4 P3'
_chemical_formula_weight         857.14

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 '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'
P P 0.1023 0.0942 '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                   11.344(4)
_cell_length_b                   14.194(4)
_cell_length_c                   14.285(5)
_cell_angle_alpha                70.274(17)
_cell_angle_beta                 79.551(17)
_cell_angle_gamma                82.067(14)
_cell_volume                     2122.0(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9964
_cell_measurement_theta_min      2.80
_cell_measurement_theta_max      33.34

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_F_000             904
_exptl_transmission_factor_min   0.8796
_exptl_transmission_factor_max   0.8909
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    1.283
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed tube'
_diffrn_measurement_device_type  'φ and ω scans'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            57669
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.294
_diffrn_reflns_theta_max         36.427
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             20375
_reflns_number_gt                17548
_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       'APEX3, Bruker'
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Shelxle-(Rev. 825) (Huebschle, C. B.,2011)'
_computing_publication_material  ?
_refine_special_details          
;
A toluene molecule was modeled over
An inversion center with 0.50 occupancy.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0276P)²+0.8306P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         20375
_refine_ls_number_parameters     493
_refine_ls_number_restraints     74
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0286
_refine_ls_wR_factor_ref         0.0773
_refine_ls_wR_factor_gt          0.0728
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.003
_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
Ga1 Ga 0.70044(2) 0.77408(2) 0.25989(2) 0.00906(2) Uani 1 1 d . . . . .
N1 N 0.65769(7) 0.67864(6) 0.39445(6) 0.01226(12) Uani 1 1 d . . . . .
P1 P 0.70271(2) 0.53523(2) 0.30029(2) 0.01508(4) Uani 1 1 d . . . . .
Cu1 Cu 0.78972(2) 0.65748(2) 0.16773(2) 0.01120(2) Uani 1 1 d . . . . .
C1 C 0.64300(8) 0.82395(6) 0.44507(6) 0.01139(13) Uani 1 1 d . . . . .
C3 C 0.67207(10) 0.81599(8) 0.61106(8) 0.01944(17) Uani 1 1 d . . . . .
H3 H 0.677422 0.848679 0.658059 0.023 Uiso 1 1 calc R U . . .
N3 N 0.83662(7) 0.85231(6) 0.24184(6) 0.01289(12) Uani 1 1 d . . . . .
C2 C 0.65112(9) 0.87192(7) 0.51307(7) 0.01531(15) Uani 1 1 d . . . . .
H2 H 0.642448 0.943191 0.493260 0.018 Uiso 1 1 calc R U . . .
P2 P 0.68203(2) 0.75073(2) 0.04328(2) 0.01176(4) Uani 1 1 d . . . . .
N2 N 0.57169(7) 0.84435(6) 0.18141(6) 0.01195(12) Uani 1 1 d . . . . .
P4 P 0.96958(2) 0.70355(2) 0.17780(2) 0.01366(4) Uani 1 1 d . . . . .
N4 N 0.61968(6) 0.87760(5) 0.34294(5) 0.01008(11) Uani 1 1 d . . . . .
C4 C 0.68483(10) 0.71216(8) 0.63811(7) 0.01910(17) Uani 1 1 d . . . . .
H4 H 0.697706 0.673648 0.704702 0.023 Uiso 1 1 calc R U . . .
C5 C 0.67913(9) 0.66278(7) 0.56929(7) 0.01565(15) Uani 1 1 d . . . . .
H5 H 0.688629 0.591503 0.589670 0.019 Uiso 1 1 calc R U . . .
C6 C 0.65943(8) 0.71780(6) 0.47008(6) 0.01158(13) Uani 1 1 d . . . . .
C7 C 0.68024(9) 0.57097(7) 0.41694(7) 0.01541(15) Uani 1 1 d . . . . .
H7A H 0.611309 0.537625 0.463623 0.018 Uiso 1 1 calc R U . . .
H7AB H 0.752799 0.547444 0.450634 0.018 Uiso 1 1 calc R U . . .
C8 C 0.84685(18) 0.37483(10) 0.25387(11) 0.0420(4) Uani 1 1 d . . . . .
H8A H 0.783563 0.357308 0.225723 0.063 Uiso 1 1 calc R U . . .
H8B H 0.902992 0.315643 0.276681 0.063 Uiso 1 1 calc R U . . .
H8C H 0.890287 0.428516 0.202186 0.063 Uiso 1 1 calc R U . . .
C9 C 0.79001(14) 0.41090(8) 0.34316(9) 0.0305(3) Uani 1 1 d . . . . .
H9 H 0.858322 0.422066 0.372621 0.037 Uiso 1 1 calc R U . . .
C14 C 0.49408(7) 0.88958(6) 0.32852(7) 0.01121(13) Uani 1 1 d . . . . .
C11 C 0.45871(11) 0.59626(10) 0.29462(9) 0.0268(2) Uani 1 1 d . . . . .
H11A H 0.476142 0.646227 0.228121 0.040 Uiso 1 1 calc R U . . .
H11B H 0.465773 0.625131 0.346546 0.040 Uiso 1 1 calc R U . . .
H11C H 0.376797 0.576631 0.303924 0.040 Uiso 1 1 calc R U . . .
C12 C 0.54801(11) 0.50416(9) 0.30283(8) 0.0230(2) Uani 1 1 d . . . . .
H12 H 0.524644 0.453475 0.369842 0.028 Uiso 1 1 calc R U . . .
C10 C 0.7200(2) 0.32939(10) 0.42668(12) 0.0499(5) Uani 1 1 d . . . . .
H10A H 0.654014 0.313256 0.400434 0.075 Uiso 1 1 calc R U . . .
H10B H 0.687182 0.354127 0.483209 0.075 Uiso 1 1 calc R U . . .
H10C H 0.774261 0.268901 0.449541 0.075 Uiso 1 1 calc R U . . .
C13 C 0.54077(16) 0.45635(12) 0.22264(10) 0.0372(3) Uani 1 1 d . . . . .
H13A H 0.582697 0.495780 0.157845 0.056 Uiso 1 1 calc R U . . .
H13B H 0.456267 0.455174 0.216822 0.056 Uiso 1 1 calc R U . . .
H13C H 0.578727 0.387547 0.242048 0.056 Uiso 1 1 calc R U . . .
C15 C 0.40098(8) 0.91154(7) 0.39697(7) 0.01419(14) Uani 1 1 d . . . . .
H15 H 0.417570 0.917126 0.457641 0.017 Uiso 1 1 calc R U . . .
C18 C 0.35356(8) 0.89142(7) 0.21965(7) 0.01536(15) Uani 1 1 d . . . . .
H18 H 0.335999 0.885210 0.159552 0.018 Uiso 1 1 calc R U . . .
C19 C 0.47345(8) 0.87535(6) 0.23920(7) 0.01165(13) Uani 1 1 d . . . . .
C20 C 0.55099(8) 0.82419(7) 0.09311(7) 0.01368(14) Uani 1 1 d . . . . .
H20A H 0.534898 0.888677 0.040135 0.016 Uiso 1 1 calc R U . . .
H20B H 0.478819 0.786265 0.110202 0.016 Uiso 1 1 calc R U . . .
C21 C 0.68238(11) 0.59720(9) -0.04216(9) 0.0242(2) Uani 1 1 d . . . . .
H21A H 0.632799 0.552861 -0.055087 0.036 Uiso 1 1 calc R U . . .
H21B H 0.728115 0.558374 0.012518 0.036 Uiso 1 1 calc R U . . .
H21C H 0.738176 0.626706 -0.103062 0.036 Uiso 1 1 calc R U . . .
C22 C 0.60107(9) 0.68120(8) -0.01217(7) 0.01744(16) Uani 1 1 d . . . . .
H22 H 0.538464 0.646714 0.043172 0.021 Uiso 1 1 calc R U . . .
C23 C 0.53236(11) 0.74799(10) -0.09762(9) 0.0243(2) Uani 1 1 d . . . . .
H23A H 0.589785 0.780367 -0.156149 0.036 Uiso 1 1 calc R U . . .
H23B H 0.479700 0.799513 -0.075343 0.036 Uiso 1 1 calc R U . . .
H23C H 0.483717 0.706740 -0.115913 0.036 Uiso 1 1 calc R U . . .
C24 C 0.84671(10) 0.81355(9) -0.13628(8) 0.02281(19) Uani 1 1 d . . . . .
H24A H 0.810343 0.776384 -0.168852 0.034 Uiso 1 1 calc R U . . .
H24B H 0.907174 0.768955 -0.097416 0.034 Uiso 1 1 calc R U . . .
H24C H 0.885118 0.870405 -0.187599 0.034 Uiso 1 1 calc R U . . .
C25 C 0.74909(9) 0.85244(7) -0.06595(7) 0.01607(15) Uani 1 1 d . . . . .
H25 H 0.683193 0.889489 -0.105592 0.019 Uiso 1 1 calc R U . . .
C26 C 0.79714(10) 0.92668(8) -0.02821(8) 0.02063(18) Uani 1 1 d . . . . .
H26A H 0.821968 0.985254 -0.085381 0.031 Uiso 1 1 calc R U . . .
H26B H 0.866355 0.893983 0.006303 0.031 Uiso 1 1 calc R U . . .
H26C H 0.733826 0.948297 0.018589 0.031 Uiso 1 1 calc R U . . .
C27 C 0.68479(8) 0.96654(6) 0.29171(7) 0.01179(13) Uani 1 1 d . . . . .
C28 C 0.63800(9) 1.06129(7) 0.29336(8) 0.01560(15) Uani 1 1 d . . . . .
H28 H 0.559233 1.070559 0.327124 0.019 Uiso 1 1 calc R U . . .
C29 C 0.70675(10) 1.14359(7) 0.24525(9) 0.01980(17) Uani 1 1 d . . . . .
H29 H 0.675511 1.208819 0.246651 0.024 Uiso 1 1 calc R U . . .
C30 C 0.82096(10) 1.12861(8) 0.19558(9) 0.02085(18) Uani 1 1 d . . . . .
H30 H 0.868089 1.184208 0.163393 0.025 Uiso 1 1 calc R U . . .
C31 C 0.86835(9) 1.03349(7) 0.19177(8) 0.01797(16) Uani 1 1 d . . . . .
H31 H 0.946434 1.025442 0.156317 0.022 Uiso 1 1 calc R U . . .
C32 C 0.80101(8) 0.94927(7) 0.24025(7) 0.01285(13) Uani 1 1 d . . . . .
C33 C 0.95369(8) 0.83241(7) 0.18838(7) 0.01487(14) Uani 1 1 d . . . . .
H33A H 1.017331 0.838707 0.224541 0.018 Uiso 1 1 calc R U . . .
H33B H 0.963876 0.882596 0.120342 0.018 Uiso 1 1 calc R U . . .
C34 C 1.20689(11) 0.75040(13) 0.07327(13) 0.0364(3) Uani 1 1 d . . . . .
H34A H 1.256655 0.768569 0.007115 0.055 Uiso 1 1 calc R U . . .
H34B H 1.248103 0.693809 0.120243 0.055 Uiso 1 1 calc R U . . .
H34C H 1.193383 0.808026 0.098121 0.055 Uiso 1 1 calc R U . . .
C35 C 1.08575(9) 0.72036(9) 0.06438(9) 0.02138(18) Uani 1 1 d . . . . .
H35 H 1.052483 0.778092 0.010540 0.026 Uiso 1 1 calc R U . . .
C36 C 1.10124(13) 0.63028(10) 0.02567(11) 0.0317(3) Uani 1 1 d . . . . .
H36A H 1.022274 0.614524 0.019192 0.048 Uiso 1 1 calc R U . . .
H36B H 1.139432 0.572045 0.073167 0.048 Uiso 1 1 calc R U . . .
H36C H 1.151922 0.646694 -0.040077 0.048 Uiso 1 1 calc R U . . .
C37 C 1.1004(6) 0.5267(5) 0.2850(8) 0.0357(10) Uani 0.743(3) 1 d D . P A 1
H37A H 1.032762 0.494551 0.278074 0.054 Uiso 0.743(3) 1 calc R U P A 1
H37B H 1.128928 0.489489 0.349269 0.054 Uiso 0.743(3) 1 calc R U P A 1
H37C H 1.165807 0.526629 0.229779 0.054 Uiso 0.743(3) 1 calc R U P A 1
C38 C 1.05916(16) 0.63523(14) 0.28154(13) 0.0230(3) Uani 0.743(3) 1 d D . P A 1
H38 H 1.132803 0.671490 0.269698 0.028 Uiso 0.743(3) 1 calc R U P A 1
C39 C 0.98772(16) 0.63776(17) 0.38244(13) 0.0331(4) Uani 0.743(3) 1 d D . P A 1
H39A H 0.959607 0.707337 0.378181 0.050 Uiso 0.743(3) 1 calc R U P A 1
H39B H 1.039381 0.609667 0.435056 0.050 Uiso 0.743(3) 1 calc R U P A 1
H39C H 0.918399 0.597888 0.398727 0.050 Uiso 0.743(3) 1 calc R U P A 1
C37' C 1.083(2) 0.5236(16) 0.290(3) 0.0357(10) Uani 0.257(3) 1 d D . P A 2
H37D H 1.038614 0.498435 0.251440 0.054 Uiso 0.257(3) 1 calc R U P A 2
H37E H 1.086896 0.473589 0.356422 0.054 Uiso 0.257(3) 1 calc R U P A 2
H37F H 1.164265 0.535920 0.254261 0.054 Uiso 0.257(3) 1 calc R U P A 2
C38' C 1.0169(5) 0.6224(4) 0.3019(4) 0.0230(3) Uani 0.257(3) 1 d D . P A 2
H38' H 0.941142 0.603697 0.349419 0.028 Uiso 0.257(3) 1 calc R U P A 2
C39' C 1.0887(5) 0.6703(5) 0.3515(4) 0.0331(4) Uani 0.257(3) 1 d D . P A 2
H39D H 1.158437 0.698824 0.303714 0.050 Uiso 0.257(3) 1 calc R U P A 2
H39E H 1.116336 0.619281 0.410804 0.050 Uiso 0.257(3) 1 calc R U P A 2
H39F H 1.037716 0.723714 0.371782 0.050 Uiso 0.257(3) 1 calc R U P A 2
C17 C 0.26035(8) 0.91643(8) 0.28806(8) 0.01737(16) Uani 1 1 d . . . . .
H17 H 0.180251 0.927416 0.273318 0.021 Uiso 1 1 calc R U . . .
C16 C 0.28214(8) 0.92560(8) 0.37712(8) 0.01695(16) Uani 1 1 d . . . . .
H16 H 0.217714 0.941106 0.423641 0.020 Uiso 1 1 calc R U . . .
C40 C 0.9687(3) 0.8001(2) 0.5445(3) 0.0432(7) Uani 0.5 1 d DG . P B -1
H40A H 0.906885 0.793091 0.508016 0.065 Uiso 0.5 1 d G U P B -1
H40B H 0.944492 0.769317 0.616881 0.065 Uiso 0.5 1 d G U P B -1
H40C H 1.045277 0.766513 0.523415 0.065 Uiso 0.5 1 d G U P B -1
C41 C 0.9833(3) 0.9101(2) 0.5217(3) 0.0338(8) Uani 0.5 1 d DG . P B -1
C42 C 1.0329(3) 0.9443(3) 0.5881(3) 0.0330(6) Uani 0.5 1 d DG . P B -1
H42 H 1.052513 0.898605 0.650265 0.040 Uiso 0.5 1 d G U P B -1
C43 C 1.0520(4) 1.0444(3) 0.5612(3) 0.0337(6) Uani 0.5 1 d DG . P B -1
H43 H 1.087008 1.067093 0.604424 0.040 Uiso 0.5 1 d G U P B -1
C44 C 1.0208(4) 1.1127(2) 0.4715(4) 0.0313(8) Uani 0.5 1 d DG . P B -1
H44 H 1.034667 1.181421 0.453699 0.038 Uiso 0.5 1 d G U P B -1
C45 C 0.9703(4) 1.0805(2) 0.4096(3) 0.0330(6) Uani 0.5 1 d DG . P B -1
H45 H 0.947822 1.127372 0.348916 0.040 Uiso 0.5 1 d G U P B -1
C46 C 0.9511(3) 0.9801(2) 0.4337(3) 0.0337(6) Uani 0.5 1 d DG . P B -1
H46 H 0.915667 0.959007 0.389482 0.040 Uiso 0.5 1 d G U P B -1


_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
Ga1 N3 1.9549(9) . ?
Ga1 N2 1.9549(9) . ?
Ga1 N1 1.9624(10) . ?
Ga1 N4 2.1948(9) . ?
Ga1 Cu1 2.4541(6) . ?
N1 C6 1.3758(12) . ?
N1 C7 1.4473(12) . ?
P1 C12 1.8588(13) . ?
P1 C9 1.8648(13) . ?
P1 C7 1.8656(11) . ?
P1 Cu1 2.2689(7) . ?
Cu1 P4 2.2693(7) . ?
Cu1 P2 2.2712(7) . ?
C1 C2 1.3828(13) . ?
C1 C6 1.4197(13) . ?
C1 N4 1.4535(12) . ?
C3 C4 1.3854(15) . ?
C3 C2 1.4017(15) . ?
C3 H3 0.9500 . ?
N3 C32 1.3736(12) . ?
N3 C33 1.4495(12) . ?
C2 H2 0.9500 . ?
P2 C25 1.8574(11) . ?
P2 C22 1.8672(11) . ?
P2 C20 1.8690(10) . ?
N2 C19 1.3758(12) . ?
N2 C20 1.4485(12) . ?
P4 C35 1.8628(12) . ?
P4 C38 1.8637(16) . ?
P4 C33 1.8673(11) . ?
P4 C38' 1.886(5) . ?
N4 C27 1.4536(12) . ?
N4 C14 1.4551(12) . ?
C4 C5 1.4010(14) . ?
C4 H4 0.9500 . ?
C5 C6 1.4099(13) . ?
C5 H5 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7AB 0.9900 . ?
C8 C9 1.5351(18) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.5398(19) . ?
C9 H9 1.0000 . ?
C14 C15 1.3818(13) . ?
C14 C19 1.4209(13) . ?
C11 C12 1.5241(19) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.5342(17) . ?
C12 H12 1.0000 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C15 C16 1.4014(14) . ?
C15 H15 0.9500 . ?
C18 C17 1.3981(14) . ?
C18 C19 1.4103(13) . ?
C18 H18 0.9500 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.5343(15) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.5350(16) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.5305(15) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.5319(15) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.3823(13) . ?
C27 C32 1.4211(13) . ?
C28 C29 1.4001(14) . ?
C28 H28 0.9500 . ?
C29 C30 1.3855(16) . ?
C29 H29 0.9500 . ?
C30 C31 1.3977(15) . ?
C30 H30 0.9500 . ?
C31 C32 1.4119(13) . ?
C31 H31 0.9500 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.5322(18) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.5335(17) . ?
C35 H35 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.534(5) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.529(3) . ?
C38 H38 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C37' C38' 1.542(13) . ?
C37' H37D 0.9800 . ?
C37' H37E 0.9800 . ?
C37' H37F 0.9800 . ?
C38' C39' 1.522(7) . ?
C38' H38' 1.0000 . ?
C39' H39D 0.9800 . ?
C39' H39E 0.9800 . ?
C39' H39F 0.9800 . ?
C17 C16 1.3897(15) . ?
C17 H17 0.9500 . ?
C16 H16 0.9500 . ?
C40 C41 1.5098 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C46 1.3875 . ?
C41 C42 1.4249 . ?
C42 C43 1.3778 . ?
C42 H42 0.9500 . ?
C43 C44 1.3915 . ?
C43 H43 0.9500 . ?
C44 C45 1.3603 . ?
C44 H44 0.9500 . ?
C45 C46 1.3867 . ?
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
N3 Ga1 N2 115.14(4) . . ?
N3 Ga1 N1 116.51(4) . . ?
N2 Ga1 N1 118.71(4) . . ?
N3 Ga1 N4 79.59(3) . . ?
N2 Ga1 N4 79.71(4) . . ?
N1 Ga1 N4 79.37(4) . . ?
N3 Ga1 Cu1 100.77(3) . . ?
N2 Ga1 Cu1 100.27(3) . . ?
N1 Ga1 Cu1 100.30(3) . . ?
N4 Ga1 Cu1 179.60(2) . . ?
C6 N1 C7 117.77(8) . . ?
C6 N1 Ga1 112.93(6) . . ?
C7 N1 Ga1 122.85(6) . . ?
C12 P1 C9 104.56(7) . . ?
C12 P1 C7 99.91(5) . . ?
C9 P1 C7 100.14(5) . . ?
C12 P1 Cu1 120.40(4) . . ?
C9 P1 Cu1 118.08(5) . . ?
C7 P1 Cu1 110.48(4) . . ?
P1 Cu1 P4 118.36(2) . . ?
P1 Cu1 P2 119.78(2) . . ?
P4 Cu1 P2 120.79(2) . . ?
P1 Cu1 Ga1 86.49(2) . . ?
P4 Cu1 Ga1 85.764(19) . . ?
P2 Cu1 Ga1 87.40(2) . . ?
C2 C1 C6 121.87(8) . . ?
C2 C1 N4 123.00(8) . . ?
C6 C1 N4 115.12(7) . . ?
C4 C3 C2 118.77(9) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C32 N3 C33 118.23(8) . . ?
C32 N3 Ga1 112.46(6) . . ?
C33 N3 Ga1 122.94(6) . . ?
C1 C2 C3 120.37(9) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C25 P2 C22 104.87(5) . . ?
C25 P2 C20 100.06(5) . . ?
C22 P2 C20 99.54(5) . . ?
C25 P2 Cu1 121.25(4) . . ?
C22 P2 Cu1 117.11(4) . . ?
C20 P2 Cu1 110.65(4) . . ?
C19 N2 C20 117.59(8) . . ?
C19 N2 Ga1 112.24(6) . . ?
C20 N2 Ga1 123.49(6) . . ?
C35 P4 C38 102.15(8) . . ?
C35 P4 C33 100.24(5) . . ?
C38 P4 C33 100.05(7) . . ?
C35 P4 C38' 116.96(18) . . ?
C33 P4 C38' 102.80(17) . . ?
C35 P4 Cu1 116.51(4) . . ?
C38 P4 Cu1 123.36(7) . . ?
C33 P4 Cu1 111.05(3) . . ?
C38' P4 Cu1 108.07(18) . . ?
C1 N4 C27 115.07(7) . . ?
C1 N4 C14 115.22(7) . . ?
C27 N4 C14 114.77(7) . . ?
C1 N4 Ga1 103.65(5) . . ?
C27 N4 Ga1 103.10(5) . . ?
C14 N4 Ga1 102.55(5) . . ?
C3 C4 C5 121.36(9) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C4 C5 C6 120.67(9) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
N1 C6 C5 126.23(8) . . ?
N1 C6 C1 116.85(8) . . ?
C5 C6 C1 116.90(8) . . ?
N1 C7 P1 111.19(6) . . ?
N1 C7 H7A 109.4 . . ?
P1 C7 H7A 109.4 . . ?
N1 C7 H7AB 109.4 . . ?
P1 C7 H7AB 109.4 . . ?
H7A C7 H7AB 108.0 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C8 C9 C10 111.68(11) . . ?
C8 C9 P1 111.09(10) . . ?
C10 C9 P1 114.65(11) . . ?
C8 C9 H9 106.3 . . ?
C10 C9 H9 106.3 . . ?
P1 C9 H9 106.3 . . ?
C15 C14 C19 122.06(8) . . ?
C15 C14 N4 122.88(8) . . ?
C19 C14 N4 115.05(7) . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C11 C12 C13 111.47(12) . . ?
C11 C12 P1 110.81(7) . . ?
C13 C12 P1 112.63(9) . . ?
C11 C12 H12 107.2 . . ?
C13 C12 H12 107.2 . . ?
P1 C12 H12 107.2 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C14 C15 C16 120.16(9) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C17 C18 C19 120.49(9) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
N2 C19 C18 126.08(8) . . ?
N2 C19 C14 117.00(8) . . ?
C18 C19 C14 116.89(8) . . ?
N2 C20 P2 112.26(6) . . ?
N2 C20 H20A 109.2 . . ?
P2 C20 H20A 109.2 . . ?
N2 C20 H20B 109.2 . . ?
P2 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C21 C22 C23 111.60(9) . . ?
C21 C22 P2 112.46(8) . . ?
C23 C22 P2 114.78(8) . . ?
C21 C22 H22 105.7 . . ?
C23 C22 H22 105.7 . . ?
P2 C22 H22 105.7 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C24 C25 C26 111.23(9) . . ?
C24 C25 P2 113.31(8) . . ?
C26 C25 P2 109.33(7) . . ?
C24 C25 H25 107.6 . . ?
C26 C25 H25 107.6 . . ?
P2 C25 H25 107.6 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C32 122.08(8) . . ?
C28 C27 N4 122.67(8) . . ?
C32 C27 N4 115.24(7) . . ?
C27 C28 C29 119.98(9) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C30 C29 C28 119.09(9) . . ?
C30 C29 H29 120.5 . . ?
C28 C29 H29 120.5 . . ?
C29 C30 C31 121.45(9) . . ?
C29 C30 H30 119.3 . . ?
C31 C30 H30 119.3 . . ?
C30 C31 C32 120.47(9) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
N3 C32 C31 126.28(8) . . ?
N3 C32 C27 116.80(8) . . ?
C31 C32 C27 116.91(8) . . ?
N3 C33 P4 110.63(6) . . ?
N3 C33 H33A 109.5 . . ?
P4 C33 H33A 109.5 . . ?
N3 C33 H33B 109.5 . . ?
P4 C33 H33B 109.5 . . ?
H33A C33 H33B 108.1 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C34 C35 C36 111.84(10) . . ?
C34 C35 P4 115.60(9) . . ?
C36 C35 P4 111.92(8) . . ?
C34 C35 H35 105.5 . . ?
C36 C35 H35 105.5 . . ?
P4 C35 H35 105.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 C37 110.5(4) . . ?
C39 C38 P4 110.22(12) . . ?
C37 C38 P4 112.9(4) . . ?
C39 C38 H38 107.7 . . ?
C37 C38 H38 107.7 . . ?
P4 C38 H38 107.7 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38' C37' H37D 109.5 . . ?
C38' C37' H37E 109.5 . . ?
H37D C37' H37E 109.5 . . ?
C38' C37' H37F 109.5 . . ?
H37D C37' H37F 109.5 . . ?
H37E C37' H37F 109.5 . . ?
C39' C38' C37' 111.5(10) . . ?
C39' C38' P4 116.8(4) . . ?
C37' C38' P4 108.9(12) . . ?
C39' C38' H38' 106.4 . . ?
C37' C38' H38' 106.4 . . ?
P4 C38' H38' 106.4 . . ?
C38' C39' H39D 109.5 . . ?
C38' C39' H39E 109.5 . . ?
H39D C39' H39E 109.5 . . ?
C38' C39' H39F 109.5 . . ?
H39D C39' H39F 109.5 . . ?
H39E C39' H39F 109.5 . . ?
C16 C17 C18 121.54(9) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 H17 119.2 . . ?
C17 C16 C15 118.73(9) . . ?
C17 C16 H16 120.6 . . ?
C15 C16 H16 120.6 . . ?
C41 C40 H40A 109.5 . . ?
C41 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C41 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C46 C41 C42 118.5 . . ?
C46 C41 C40 120.3 . . ?
C42 C41 C40 121.3 . . ?
C43 C42 C41 119.3 . . ?
C43 C42 H42 120.3 . . ?
C41 C42 H42 120.3 . . ?
C42 C43 C44 121.0 . . ?
C42 C43 H43 119.5 . . ?
C44 C43 H43 119.5 . . ?
C45 C44 C43 119.7 . . ?
C45 C44 H44 120.2 . . ?
C43 C44 H44 120.2 . . ?
C44 C45 C46 120.9 . . ?
C44 C45 H45 119.6 . . ?
C46 C45 H45 119.6 . . ?
C45 C46 C41 120.6 . . ?
C45 C46 H46 119.7 . . ?
C41 C46 H46 119.7 . . ?

_refine_diff_density_max         0.847
_refine_diff_density_min         -0.738
_refine_diff_density_rms         0.077


#===END
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene/pentane'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Heat-sensitive
####################################################################### 
# 
# 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_19032final_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2076276'
loop_
_audit_author_name
_audit_author_address
'Brendan Graziano'
;University of Minnesota
United States of America
;
_audit_update_record             
;
2021-04-08 deposited with the CCDC.	2022-05-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            '[LGaCu]2B12Cl12'
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C39 H60 Cu Ga N4 P3), B12 Cl12'
_chemical_formula_sum            'C78 H120 B12 Cl12 Cu2 Ga2 N8 P6'
_chemical_formula_weight         2177.39

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'
Cl Cl 0.1484 0.1585 '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'
Ga Ga 0.2307 1.6083 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           165
_space_group_name_H-M_alt        'P -3 c 1'
_space_group_name_Hall           '-P 3 2"c'

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

_cell_length_a                   14.9147(15)
_cell_length_b                   14.9147(15)
_cell_length_c                   26.629(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     5129.9(12)
_cell_formula_units_Z            3
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9787
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      35.75

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.122
_exptl_crystal_F_000             2236
_exptl_transmission_factor_min   0.7417
_exptl_transmission_factor_max   0.7417
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    1.9923
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed tube'
_diffrn_measurement_device_type  'φ and ω scans'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            87983
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_theta_min         2.731
_diffrn_reflns_theta_max         36.309
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             8281
_reflns_number_gt                6901
_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       'APEX3, Bruker'
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Shelxle-(Rev. 825) (Huebschle, C. B.,2011)'
_computing_publication_material  ?
_refine_special_details          
;The PLATON Squeeze function was used to remove a disordered
thf over a -3 center from the structure. The program found
a void space which was roughly equal to 1 THF per metal
complex. Due to the highly disorder nature of this
solvent molecule and the well-behaved metal complex, it was 
squeezed.,SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0737P)²+6.4110P] 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         8281
_refine_ls_number_parameters     185
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0434
_refine_ls_wR_factor_ref         0.1368
_refine_ls_wR_factor_gt          0.1277
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_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
Ga1 Ga 0.333333 0.666667 0.28607(2) 0.01632(7) Uani 1 3 d S T P . .
Cl1 Cl 0.73505(3) 0.85132(3) 0.52243(2) 0.02104(8) Uani 1 1 d . . . . .
P1 P 0.44670(3) 0.60510(3) 0.37595(2) 0.01848(8) Uani 1 1 d . . . . .
N1 N 0.333333 0.666667 0.20837(10) 0.0206(4) Uani 1 3 d S T P . .
C1 C 0.44374(15) 0.71426(14) 0.19606(6) 0.0222(3) Uani 1 1 d . . . . .
B3 B 0.95517(13) 1.03463(13) 0.55109(6) 0.0155(3) Uani 1 1 d . . . . .
C3 C 0.58865(19) 0.80089(17) 0.13997(8) 0.0333(4) Uani 1 1 d . . . . .
H3 H 0.616107 0.830611 0.108114 0.040 Uiso 1 1 calc R U . . .
C2 C 0.48359(18) 0.75889(16) 0.14980(7) 0.0288(4) Uani 1 1 d . . . . .
H2 H 0.439179 0.760820 0.124787 0.035 Uiso 1 1 calc R U . . .
N2 N 0.46296(11) 0.67116(12) 0.28075(5) 0.0214(3) Uani 1 1 d . . . . .
Cu2 Cu 0.333333 0.666667 0.38272(2) 0.01570(7) Uani 1 3 d S T P . .
Cl2 Cl 0.90703(4) 1.07148(4) 0.60429(2) 0.02405(9) Uani 1 1 d . . . . .
B2 B 0.87131(13) 0.92755(13) 0.51192(6) 0.0147(2) Uani 1 1 d . . . . .
C4 C 0.65304(17) 0.79903(17) 0.17707(8) 0.0319(4) Uani 1 1 d . . . . .
H4 H 0.724641 0.826999 0.170200 0.038 Uiso 1 1 calc R U . . .
C5 C 0.61453(15) 0.75692(16) 0.22415(8) 0.0277(3) Uani 1 1 d . . . . .
H5 H 0.660098 0.757595 0.249270 0.033 Uiso 1 1 calc R U . . .
C6 C 0.50820(14) 0.71327(14) 0.23474(6) 0.0220(3) Uani 1 1 d . . . . .
C7 C 0.52800(15) 0.66735(18) 0.32049(7) 0.0285(4) Uani 1 1 d . . . . .
H7A H 0.583368 0.738313 0.329044 0.034 Uiso 1 1 calc R U . . .
H7AB H 0.560874 0.627369 0.309107 0.034 Uiso 1 1 calc R U . . .
C9 C 0.53936(13) 0.65426(14) 0.42917(7) 0.0231(3) Uani 1 1 d . . . . .
H9 H 0.587501 0.729390 0.422316 0.028 Uiso 1 1 calc R U . . .
C8 C 0.60710(16) 0.60515(19) 0.43460(9) 0.0328(4) Uani 1 1 d . . . . .
H8A H 0.659185 0.641586 0.460719 0.049 Uiso 1 1 calc R U . . .
H8B H 0.641750 0.610075 0.402605 0.049 Uiso 1 1 calc R U . . .
H8C H 0.563965 0.532181 0.443969 0.049 Uiso 1 1 calc R U . . .
C10 C 0.48348(15) 0.64923(17) 0.47818(7) 0.0274(3) Uani 1 1 d . . . . .
H10A H 0.534135 0.679385 0.505441 0.041 Uiso 1 1 calc R U . . .
H10B H 0.433502 0.576864 0.486098 0.041 Uiso 1 1 calc R U . . .
H10C H 0.447003 0.688203 0.474382 0.041 Uiso 1 1 calc R U . . .
C11 C 0.34114(17) 0.40191(15) 0.41169(9) 0.0309(4) Uani 1 1 d . . . . .
H11A H 0.320301 0.329123 0.406018 0.046 Uiso 1 1 calc R U . . .
H11B H 0.279386 0.409053 0.413528 0.046 Uiso 1 1 calc R U . . .
H11C H 0.379690 0.425422 0.443304 0.046 Uiso 1 1 calc R U . . .
C12 C 0.40986(16) 0.46760(15) 0.36838(7) 0.0258(3) Uani 1 1 d . . . . .
H12 H 0.475231 0.464513 0.370250 0.031 Uiso 1 1 calc R U . . .
C13 C 0.3618(3) 0.4247(2) 0.31711(9) 0.0452(6) Uani 1 1 d . . . . .
H13A H 0.354222 0.356033 0.312564 0.068 Uiso 1 1 calc R U . . .
H13B H 0.406686 0.471294 0.290709 0.068 Uiso 1 1 calc R U . . .
H13C H 0.293605 0.419191 0.315141 0.068 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
Ga1 N2 1.9059(14) . ?
Ga1 N2 1.9060(14) 2_665 ?
Ga1 N2 1.9060(15) 3_565 ?
Ga1 N1 2.069(3) . ?
Ga1 Cu2 2.5737(5) . ?
Cl1 B2 1.7862(17) . ?
P1 C7 1.8407(19) . ?
P1 C12 1.8497(19) . ?
P1 C9 1.8554(18) . ?
P1 Cu2 2.2994(5) . ?
N1 C1 1.4676(19) 2_665 ?
N1 C1 1.468(2) 3_565 ?
N1 C1 1.4676(19) . ?
C1 C2 1.385(2) . ?
C1 C6 1.414(3) . ?
B3 B3 1.783(3) 3_675 ?
B3 B3 1.783(3) 2_765 ?
B3 B2 1.790(2) . ?
B3 B2 1.793(2) 3_675 ?
B3 B2 1.795(2) 8_566 ?
B3 Cl2 1.7940(16) . ?
C3 C4 1.388(4) . ?
C3 C2 1.391(3) . ?
C3 H3 0.9500 . ?
C2 H2 0.9500 . ?
N2 C6 1.388(2) . ?
N2 C7 1.456(2) . ?
B2 B2 1.7834(19) 8_566 ?
B2 B2 1.7835(19) 9_656 ?
C4 C5 1.391(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.409(3) . ?
C5 H5 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7AB 0.9900 . ?
C9 C8 1.523(3) . ?
C9 C10 1.530(3) . ?
C9 H9 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.529(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.526(3) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?

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
N2 Ga1 N2 119.454(12) . 2_665 ?
N2 Ga1 N2 119.452(12) . 3_565 ?
N2 Ga1 N2 119.453(12) 2_665 3_565 ?
N2 Ga1 N1 85.74(4) . . ?
N2 Ga1 N1 85.74(4) 2_665 . ?
N2 Ga1 N1 85.74(4) 3_565 . ?
N2 Ga1 Cu2 94.26(4) . . ?
N2 Ga1 Cu2 94.26(4) 2_665 . ?
N2 Ga1 Cu2 94.26(4) 3_565 . ?
N1 Ga1 Cu2 180.0 . . ?
C7 P1 C12 103.14(10) . . ?
C7 P1 C9 103.94(9) . . ?
C12 P1 C9 105.73(8) . . ?
C7 P1 Cu2 106.98(6) . . ?
C12 P1 Cu2 125.54(7) . . ?
C9 P1 Cu2 109.48(6) . . ?
C1 N1 C1 115.16(9) 2_665 3_565 ?
C1 N1 C1 115.16(9) 2_665 . ?
C1 N1 C1 115.16(9) 3_565 . ?
C1 N1 Ga1 102.90(12) 2_665 . ?
C1 N1 Ga1 102.90(12) 3_565 . ?
C1 N1 Ga1 102.91(12) . . ?
C2 C1 C6 121.48(18) . . ?
C2 C1 N1 122.64(19) . . ?
C6 C1 N1 115.88(16) . . ?
B3 B3 B3 59.998(1) 3_675 2_765 ?
B3 B3 B2 108.00(10) 3_675 . ?
B3 B3 B2 60.23(11) 2_765 . ?
B3 B3 B2 60.11(11) 3_675 3_675 ?
B3 B3 B2 107.90(9) 2_765 3_675 ?
B2 B3 B2 107.34(13) . 3_675 ?
B3 B3 B2 107.87(8) 3_675 8_566 ?
B3 B3 B2 107.95(8) 2_765 8_566 ?
B2 B3 B2 59.66(7) . 8_566 ?
B2 B3 B2 59.61(7) 3_675 8_566 ?
B3 B3 Cl2 122.16(8) 3_675 . ?
B3 B3 Cl2 122.05(8) 2_765 . ?
B2 B3 Cl2 121.68(11) . . ?
B2 B3 Cl2 121.90(11) 3_675 . ?
B2 B3 Cl2 121.34(11) 8_566 . ?
C4 C3 C2 119.48(18) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C1 C2 C3 120.0(2) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C6 N2 C7 118.46(14) . . ?
C6 N2 Ga1 109.67(11) . . ?
C7 N2 Ga1 128.96(12) . . ?
P1 Cu2 P1 119.395(4) 2_665 3_565 ?
P1 Cu2 P1 119.391(4) 2_665 . ?
P1 Cu2 P1 119.390(4) 3_565 . ?
P1 Cu2 Ga1 85.504(14) 2_665 . ?
P1 Cu2 Ga1 85.504(14) 3_565 . ?
P1 Cu2 Ga1 85.503(14) . . ?
B2 B2 B2 108.05(10) 8_566 9_656 ?
B2 B2 Cl1 120.93(11) 8_566 . ?
B2 B2 Cl1 121.36(11) 9_656 . ?
B2 B2 B3 60.30(8) 8_566 . ?
B2 B2 B3 108.04(9) 9_656 . ?
Cl1 B2 B3 122.79(11) . . ?
B2 B2 B3 108.01(9) 8_566 2_765 ?
B2 B2 B3 60.25(8) 9_656 2_765 ?
Cl1 B2 B3 123.11(11) . 2_765 ?
B3 B2 B3 59.67(12) . 2_765 ?
B2 B2 B3 60.12(10) 8_566 9_656 ?
B2 B2 B3 60.05(10) 9_656 9_656 ?
Cl1 B2 B3 119.81(11) . 9_656 ?
B3 B2 B3 108.47(13) . 9_656 ?
B3 B2 B3 108.37(13) 2_765 9_656 ?
C3 C4 C5 121.13(19) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C4 C5 C6 120.3(2) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
N2 C6 C5 124.45(17) . . ?
N2 C6 C1 117.93(15) . . ?
C5 C6 C1 117.60(16) . . ?
N2 C7 P1 108.61(12) . . ?
N2 C7 H7A 110.0 . . ?
P1 C7 H7A 110.0 . . ?
N2 C7 H7AB 110.0 . . ?
P1 C7 H7AB 110.0 . . ?
H7A C7 H7AB 108.3 . . ?
C8 C9 C10 111.82(16) . . ?
C8 C9 P1 115.13(15) . . ?
C10 C9 P1 110.63(12) . . ?
C8 C9 H9 106.2 . . ?
C10 C9 H9 106.2 . . ?
P1 C9 H9 106.2 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C11 112.5(2) . . ?
C13 C12 P1 112.29(14) . . ?
C11 C12 P1 111.14(13) . . ?
C13 C12 H12 106.8 . . ?
C11 C12 H12 106.8 . . ?
P1 C12 H12 106.8 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N1 C1 C2 -48.4(3) 2_665 . . . ?
C1 N1 C1 C2 89.3(2) 3_565 . . . ?
Ga1 N1 C1 C2 -159.52(16) . . . . ?
C1 N1 C1 C6 130.8(2) 2_665 . . . ?
C1 N1 C1 C6 -91.5(3) 3_565 . . . ?
Ga1 N1 C1 C6 19.65(15) . . . . ?
C6 C1 C2 C3 2.2(3) . . . . ?
N1 C1 C2 C3 -178.65(17) . . . . ?
C4 C3 C2 C1 -1.0(3) . . . . ?
B3 B3 B2 B2 -100.59(11) 3_675 . . 8_566 ?
B3 B3 B2 B2 -138.26(9) 2_765 . . 8_566 ?
B2 B3 B2 B2 -37.17(6) 3_675 . . 8_566 ?
Cl2 B3 B2 B2 110.31(13) . . . 8_566 ?
B3 B3 B2 B2 0.33(15) 3_675 . . 9_656 ?
B3 B3 B2 B2 -37.34(11) 2_765 . . 9_656 ?
B2 B3 B2 B2 63.75(15) 3_675 . . 9_656 ?
B2 B3 B2 B2 100.92(14) 8_566 . . 9_656 ?
Cl2 B3 B2 B2 -148.77(12) . . . 9_656 ?
B3 B3 B2 Cl1 149.75(10) 3_675 . . . ?
B3 B3 B2 Cl1 112.08(13) 2_765 . . . ?
B2 B3 B2 Cl1 -146.83(13) 3_675 . . . ?
B2 B3 B2 Cl1 -109.66(13) 8_566 . . . ?
Cl2 B3 B2 Cl1 0.65(19) . . . . ?
B3 B3 B2 B3 37.67(6) 3_675 . . 2_765 ?
B2 B3 B2 B3 101.09(10) 3_675 . . 2_765 ?
B2 B3 B2 B3 138.26(9) 8_566 . . 2_765 ?
Cl2 B3 B2 B3 -111.43(13) . . . 2_765 ?
B3 B3 B2 B3 -63.25(15) 3_675 . . 9_656 ?
B3 B3 B2 B3 -100.93(15) 2_765 . . 9_656 ?
B2 B3 B2 B3 0.16(15) 3_675 . . 9_656 ?
B2 B3 B2 B3 37.34(12) 8_566 . . 9_656 ?
Cl2 B3 B2 B3 147.64(9) . . . 9_656 ?
C2 C3 C4 C5 -0.7(3) . . . . ?
C3 C4 C5 C6 1.2(3) . . . . ?
C7 N2 C6 C5 -2.7(3) . . . . ?
Ga1 N2 C6 C5 159.67(16) . . . . ?
C7 N2 C6 C1 178.50(18) . . . . ?
Ga1 N2 C6 C1 -19.1(2) . . . . ?
C4 C5 C6 N2 -178.81(19) . . . . ?
C4 C5 C6 C1 0.0(3) . . . . ?
C2 C1 C6 N2 177.16(18) . . . . ?
N1 C1 C6 N2 -2.0(2) . . . . ?
C2 C1 C6 C5 -1.7(3) . . . . ?
N1 C1 C6 C5 179.11(15) . . . . ?
C6 N2 C7 P1 -178.58(14) . . . . ?
Ga1 N2 C7 P1 22.9(2) . . . . ?
C12 P1 C7 N2 93.55(15) . . . . ?
C9 P1 C7 N2 -156.28(14) . . . . ?
Cu2 P1 C7 N2 -40.50(16) . . . . ?
C7 P1 C9 C8 -76.06(16) . . . . ?
C12 P1 C9 C8 32.20(16) . . . . ?
Cu2 P1 C9 C8 169.93(13) . . . . ?
C7 P1 C9 C10 155.97(14) . . . . ?
C12 P1 C9 C10 -95.77(14) . . . . ?
Cu2 P1 C9 C10 41.97(14) . . . . ?
C7 P1 C12 C13 -53.2(2) . . . . ?
C9 P1 C12 C13 -162.03(18) . . . . ?
Cu2 P1 C12 C13 69.2(2) . . . . ?
C7 P1 C12 C11 179.81(14) . . . . ?
C9 P1 C12 C11 70.98(16) . . . . ?
Cu2 P1 C12 C11 -57.83(16) . . . . ?

_refine_diff_density_max         3.468
_refine_diff_density_min         -1.875
_refine_diff_density_rms         0.120




# start Validation Reply Form
_vrf_PLAT097_19032final_a_sq     
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       3.47 eA-3  
RESPONSE: This residual density is likely due to the Squeeze
program missing electron density associated with the disordered
THF molecule on the -3  site.  The refinement still results in
data satisfactory for publication.
;
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: THF'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Light-sensitive
####################################################################### 
# 
# 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_mo_19020_0m_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2076275'
loop_
_audit_author_name
_audit_author_address
'Brendan Graziano'
;University of Minnesota
United States of America
;
_audit_update_record             
;
2021-04-08 deposited with the CCDC.	2022-05-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            '[LAlCu]2B12Cl12'
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C39 H60 Cu Al N4 P3), B12 Cl12'
_chemical_formula_sum            'C78 H120 B12 Cl12 Cu2 Al2 N8 P6'
_chemical_formula_weight         2091.90

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'
Al Al 0.0645 0.0514 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           165
_space_group_name_H-M_alt        'P -3 c 1'
_space_group_name_Hall           '-P 3 2"c'

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

_cell_length_a                   14.9086(7)
_cell_length_b                   14.9086(7)
_cell_length_c                   26.6016(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     5120.5(6)
_cell_formula_units_Z            3
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9745
_cell_measurement_theta_min      2.84
_cell_measurement_theta_max      36.22

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.022
_exptl_crystal_F_000             2164
_exptl_transmission_factor_min   0.8216
_exptl_transmission_factor_max   0.8324
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    1.310
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed tube'
_diffrn_measurement_device_type  'φ and ω scans'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            52867
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_theta_min         2.198
_diffrn_reflns_theta_max         36.342
_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             8281
_reflns_number_gt                6830
_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       'APEX3, Bruker'
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Shelxle-(Rev. 825) (Huebschle, C. B.,2011)'
_computing_publication_material  ?
_refine_special_details          
;The PLATON Squeeze function was used to remove a disordered
thf over a -3 center from the structure. The program found
a void space which was roughly equal to 1 THF per metal
complex. Due to the highly disorder nature of this
solvent molecule and the well-behaved metal complex, it was 
squeeze,SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0542P)²+3.1644P] 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         8280
_refine_ls_number_parameters     185
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0412
_refine_ls_wR_factor_ref         0.1170
_refine_ls_wR_factor_gt          0.1101
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_restrained_S_all      1.091
_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 0.333333 0.666667 0.11707(2) 0.01446(6) Uani 1 3 d S T P . .
Cl1 Cl 0.73495(2) 0.88333(3) 0.47765(2) 0.02108(7) Uani 1 1 d . . . . .
C1 C 0.44364(12) 0.71497(11) 0.30387(5) 0.0220(2) Uani 1 1 d . . . . .
P1 P 0.44535(3) 0.60403(3) 0.12412(2) 0.01742(7) Uani 1 1 d . . . . .
N1 N 0.333333 0.666667 0.29090(8) 0.0201(4) Uani 1 3 d S T P . .
B1 B 0.87144(11) 0.94377(11) 0.48809(5) 0.0147(2) Uani 1 1 d . . . . .
B2 B 0.96514(11) 1.04492(11) 0.44889(5) 0.0153(2) Uani 1 1 d . . . . .
Al2 Al 0.333333 0.666667 0.21571(3) 0.01413(12) Uani 1 3 d S T P . .
Cl2 Cl 0.92831(3) 1.09278(3) 0.39557(2) 0.02410(8) Uani 1 1 d . . . . .
C2 C 0.48342(15) 0.75856(14) 0.35032(6) 0.0290(3) Uani 1 1 d . . . . .
H2 H 0.439117 0.760274 0.375500 0.035 Uiso 1 1 calc R U . . .
N2 N 0.46119(9) 0.67416(10) 0.21864(4) 0.0196(2) Uani 1 1 d . . . . .
C3 C 0.58855(16) 0.79987(14) 0.36001(7) 0.0330(4) Uani 1 1 d . . . . .
H3 H 0.616104 0.828793 0.392017 0.040 Uiso 1 1 calc R U . . .
C6 C 0.50790(11) 0.71459(11) 0.26484(5) 0.0210(2) Uani 1 1 d . . . . .
C5 C 0.61407(12) 0.75721(13) 0.27530(6) 0.0268(3) Uani 1 1 d . . . . .
H5 H 0.659395 0.757810 0.250036 0.032 Uiso 1 1 calc R U . . .
C4 C 0.65296(14) 0.79858(14) 0.32267(7) 0.0317(3) Uani 1 1 d . . . . .
H4 H 0.724580 0.826297 0.329466 0.038 Uiso 1 1 calc R U . . .
C9 C 0.53844(11) 0.65413(12) 0.07102(6) 0.0220(2) Uani 1 1 d . . . . .
H9 H 0.585901 0.729406 0.077933 0.026 Uiso 1 1 calc R U . . .
C8 C 0.48271(12) 0.64851(14) 0.02166(6) 0.0267(3) Uani 1 1 d . . . . .
H8A H 0.533573 0.678505 -0.005562 0.040 Uiso 1 1 calc R U . . .
H8B H 0.446066 0.687408 0.025168 0.040 Uiso 1 1 calc R U . . .
H8C H 0.432876 0.576012 0.013840 0.040 Uiso 1 1 calc R U . . .
C7 C 0.52559(12) 0.66585(14) 0.17988(6) 0.0266(3) Uani 1 1 d . . . . .
H7A H 0.555565 0.623936 0.192386 0.032 Uiso 1 1 calc R U . . .
H7AB H 0.583163 0.735580 0.171073 0.032 Uiso 1 1 calc R U . . .
C10 C 0.60736(13) 0.60603(15) 0.06600(7) 0.0312(3) Uani 1 1 d . . . . .
H10A H 0.564919 0.532896 0.056706 0.047 Uiso 1 1 calc R U . . .
H10B H 0.641886 0.611553 0.098140 0.047 Uiso 1 1 calc R U . . .
H10C H 0.659567 0.642730 0.039927 0.047 Uiso 1 1 calc R U . . .
C11 C 0.3588(2) 0.42247(16) 0.18242(8) 0.0457(6) Uani 1 1 d . . . . .
H11A H 0.291820 0.419695 0.184366 0.069 Uiso 1 1 calc R U . . .
H11B H 0.404152 0.466991 0.209304 0.069 Uiso 1 1 calc R U . . .
H11C H 0.348366 0.352507 0.186261 0.069 Uiso 1 1 calc R U . . .
C12 C 0.40879(13) 0.46645(12) 0.13150(6) 0.0247(3) Uani 1 1 d . . . . .
H12 H 0.474422 0.463731 0.130253 0.030 Uiso 1 1 calc R U . . .
C13 C 0.34163(14) 0.40069(12) 0.08786(7) 0.0306(3) Uani 1 1 d . . . . .
H13A H 0.381572 0.423528 0.056574 0.046 Uiso 1 1 calc R U . . .
H13B H 0.280373 0.408532 0.085007 0.046 Uiso 1 1 calc R U . . .
H13C H 0.319841 0.327778 0.093979 0.046 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
Cu1 P1 2.2925(4) . ?
Cu1 P1 2.2925(4) 2_665 ?
Cu1 P1 2.2925(4) 3_565 ?
Cu1 Al2 2.6239(8) . ?
Cl1 B1 1.7877(14) . ?
C1 C2 1.384(2) . ?
C1 C6 1.415(2) . ?
C1 N1 1.4690(16) . ?
P1 C7 1.8381(15) . ?
P1 C12 1.8506(15) . ?
P1 C9 1.8554(15) . ?
N1 Al2 2.000(2) . ?
B1 B1 1.7808(16) 8_566 ?
B1 B1 1.7809(16) 9_656 ?
B1 B2 1.790(2) 2_765 ?
B1 B2 1.791(2) . ?
B1 B2 1.7915(19) 9_656 ?
B2 B2 1.789(2) 2_765 ?
B2 B2 1.789(2) 3_675 ?
B2 Cl2 1.7928(14) . ?
Al2 N2 1.8546(12) 2_665 ?
Al2 N2 1.8546(12) . ?
Al2 N2 1.8546(12) 3_565 ?
C2 C3 1.392(3) . ?
C2 H2 0.9500 . ?
N2 C6 1.3923(18) . ?
N2 C7 1.4557(19) . ?
C3 C4 1.388(3) . ?
C3 H3 0.9500 . ?
C6 C5 1.407(2) . ?
C5 C4 1.395(2) . ?
C5 H5 0.9500 . ?
C4 H4 0.9500 . ?
C9 C10 1.525(2) . ?
C9 C8 1.533(2) . ?
C9 H9 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C7 H7A 0.9900 . ?
C7 H7AB 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.527(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.526(2) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?

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
P1 Cu1 P1 119.339(3) . 2_665 ?
P1 Cu1 P1 119.339(3) . 3_565 ?
P1 Cu1 P1 119.339(3) 2_665 3_565 ?
P1 Cu1 Al2 85.312(11) . . ?
P1 Cu1 Al2 85.312(11) 2_665 . ?
P1 Cu1 Al2 85.312(11) 3_565 . ?
C2 C1 C6 121.68(15) . . ?
C2 C1 N1 123.49(16) . . ?
C6 C1 N1 114.83(13) . . ?
C7 P1 C12 103.13(8) . . ?
C7 P1 C9 104.14(7) . . ?
C12 P1 C9 105.87(7) . . ?
C7 P1 Cu1 106.60(5) . . ?
C12 P1 Cu1 126.11(5) . . ?
C9 P1 Cu1 108.93(5) . . ?
C1 N1 C1 114.66(7) 2_665 3_565 ?
C1 N1 C1 114.66(7) 2_665 . ?
C1 N1 C1 114.66(7) 3_565 . ?
C1 N1 Al2 103.59(10) 2_665 . ?
C1 N1 Al2 103.59(10) 3_565 . ?
C1 N1 Al2 103.59(10) . . ?
B1 B1 B1 108.05(9) 8_566 9_656 ?
B1 B1 Cl1 121.46(9) 8_566 . ?
B1 B1 Cl1 120.79(9) 9_656 . ?
B1 B1 B2 108.19(7) 8_566 2_765 ?
B1 B1 B2 60.23(7) 9_656 2_765 ?
Cl1 B1 B2 122.67(9) . 2_765 ?
B1 B1 B2 60.21(7) 8_566 . ?
B1 B1 B2 108.18(7) 9_656 . ?
Cl1 B1 B2 123.10(9) . . ?
B2 B1 B2 59.95(10) 2_765 . ?
B1 B1 B2 60.13(9) 8_566 9_656 ?
B1 B1 B2 60.16(9) 9_656 9_656 ?
Cl1 B1 B2 119.57(9) . 9_656 ?
B2 B1 B2 108.63(11) 2_765 9_656 ?
B2 B1 B2 108.59(11) . 9_656 ?
B2 B2 B2 60.000(1) 2_765 3_675 ?
B2 B2 B1 107.81(8) 2_765 3_675 ?
B2 B2 B1 60.05(9) 3_675 3_675 ?
B2 B2 B1 60.00(9) 2_765 . ?
B2 B2 B1 107.77(8) 3_675 . ?
B1 B2 B1 107.24(11) 3_675 . ?
B2 B2 B1 107.76(7) 2_765 8_566 ?
B2 B2 B1 107.79(7) 3_675 8_566 ?
B1 B2 B1 59.64(6) 3_675 8_566 ?
B1 B2 B1 59.62(6) . 8_566 ?
B2 B2 Cl2 122.03(7) 2_765 . ?
B2 B2 Cl2 121.94(7) 3_675 . ?
B1 B2 Cl2 121.87(9) 3_675 . ?
B1 B2 Cl2 122.05(9) . . ?
B1 B2 Cl2 121.65(9) 8_566 . ?
N2 Al2 N2 119.824(7) 2_665 . ?
N2 Al2 N2 119.824(7) 2_665 3_565 ?
N2 Al2 N2 119.824(6) . 3_565 ?
N2 Al2 N1 87.59(4) 2_665 . ?
N2 Al2 N1 87.58(4) . . ?
N2 Al2 N1 87.59(4) 3_565 . ?
N2 Al2 Cu1 92.41(4) 2_665 . ?
N2 Al2 Cu1 92.42(4) . . ?
N2 Al2 Cu1 92.41(4) 3_565 . ?
N1 Al2 Cu1 180.0 . . ?
C1 C2 C3 119.77(17) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C6 N2 C7 116.98(12) . . ?
C6 N2 Al2 109.86(9) . . ?
C7 N2 Al2 131.82(10) . . ?
C4 C3 C2 119.66(15) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
N2 C6 C5 125.18(14) . . ?
N2 C6 C1 117.16(12) . . ?
C5 C6 C1 117.64(13) . . ?
C4 C5 C6 120.21(16) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C3 C4 C5 120.99(16) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C10 C9 C8 111.93(13) . . ?
C10 C9 P1 114.94(12) . . ?
C8 C9 P1 110.73(10) . . ?
C10 C9 H9 106.2 . . ?
C8 C9 H9 106.2 . . ?
P1 C9 H9 106.2 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C7 P1 108.83(10) . . ?
N2 C7 H7A 109.9 . . ?
P1 C7 H7A 109.9 . . ?
N2 C7 H7AB 109.9 . . ?
P1 C7 H7AB 109.9 . . ?
H7A C7 H7AB 108.3 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C11 112.11(16) . . ?
C13 C12 P1 111.48(11) . . ?
C11 C12 P1 112.35(11) . . ?
C13 C12 H12 106.8 . . ?
C11 C12 H12 106.8 . . ?
P1 C12 H12 106.8 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?

_refine_diff_density_max         1.412
_refine_diff_density_min         -1.059
_refine_diff_density_rms         0.082



# start Validation Reply Form
_vrf_PLAT934_mo_19020_0m_a_sq    
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..          2 Check 
RESPONSE: The reflections in question are -2 4 2
and 0 0 4, both of which have a higher Fo^2 than
what is expected to be observed. The reflections 
are part of lower resolution data and were not 
omitted from the refinement as there is no 
justification to do so. Still, the final refinement
leads to high quality data.
;
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: THF'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Light-sensitive
