# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_3190
_database_code_depnum_ccdc_archive 'CCDC 2045438'
loop_
_audit_author_name
_audit_author_address
'Patrick Carroll'
;University of Pennsylvania
United States of America
;
_audit_update_record             
;
2020-11-19 deposited with the CCDC.	2021-01-25 downloaded from the CCDC.
;

# Crystallographer: Patrick J. Carroll

# Compound 1PPh3

_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_formula_sum            'C65 H65 Cu F3 N4 O4 P3 S'
_chemical_formula_weight         1211.72
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'
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'
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'
S S 0.1246 0.1234 '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'

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.6937(4)
_cell_length_b                   10.7364(4)
_cell_length_c                   25.1952(10)
_cell_angle_alpha                88.365(2)
_cell_angle_beta                 83.658(2)
_cell_angle_gamma                83.887(2)
_cell_volume                     2858.25(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9895
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      2.53
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_description       plank
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.566
_shelx_estimated_absorpt_T_min   0.858
_shelx_estimated_absorpt_T_max   0.972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2014/4'
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6583
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device       'CCD area detector'
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_reflns_number            71105
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.627
_diffrn_reflns_theta_max         27.575
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             13007
_reflns_number_gt                9914
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT v8.34A'
_computing_data_reduction        'Bruker SAINT v8.34A'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0734P)²+9.0003P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         13007
_refine_ls_number_parameters     730
_refine_ls_number_restraints     95
_refine_ls_R_factor_all          0.0914
_refine_ls_R_factor_gt           0.0651
_refine_ls_wR_factor_ref         0.1746
_refine_ls_wR_factor_gt          0.1603
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.22077(4) 0.37510(4) 0.24997(2) 0.01593(12) Uani 1 1 d . . . . .
P1 P 0.12539(8) 0.09797(8) 0.21488(4) 0.01478(19) Uani 1 1 d . . . . .
P2 P 0.52728(8) 0.39316(9) 0.20342(4) 0.01569(19) Uani 1 1 d . . . . .
P3 P 0.09488(8) 0.49061(8) 0.37099(4) 0.01413(19) Uani 1 1 d . . . . .
N1 N 0.1230(3) 0.2452(3) 0.21821(13) 0.0174(6) Uani 1 1 d . . . . .
N2 N 0.3795(3) 0.4274(3) 0.20296(12) 0.0196(6) Uani 1 1 d . . . . .
N3 N 0.1313(3) 0.4940(3) 0.30844(12) 0.0174(6) Uani 1 1 d . . . . .
N4 N 0.1193(3) 0.5085(3) 0.19551(12) 0.0148(6) Uani 1 1 d . . . . .
C1 C 0.0427(4) 0.4316(3) 0.16728(16) 0.0213(8) Uani 1 1 d . . . . .
H1A H 0.091035 0.402546 0.133312 0.028 Uiso 1 1 calc R U . . .
H1B H -0.035355 0.482727 0.158715 0.028 Uiso 1 1 calc R U . . .
C2 C 0.0080(4) 0.3191(3) 0.20171(17) 0.0217(8) Uani 1 1 d . . . . .
H2A H -0.048094 0.348156 0.233844 0.029 Uiso 1 1 calc R U . . .
H2B H -0.038638 0.265286 0.181376 0.029 Uiso 1 1 calc R U . . .
C3 C 0.1227(3) 0.0434(3) 0.14744(15) 0.0186(7) Uani 1 1 d . . . . .
C4 C 0.1675(4) 0.1190(4) 0.10541(17) 0.0307(9) Uani 1 1 d . . . . .
H4 H 0.198752 0.195669 0.112663 0.041 Uiso 1 1 calc R U . . .
C5 C 0.1671(5) 0.0835(5) 0.05307(19) 0.0430(12) Uani 1 1 d . . . . .
H5 H 0.197851 0.135453 0.024479 0.057 Uiso 1 1 calc R U . . .
C6 C 0.1215(5) -0.0284(5) 0.04259(19) 0.0453(13) Uani 1 1 d . . . . .
H6 H 0.120062 -0.052091 0.006643 0.060 Uiso 1 1 calc R U . . .
C7 C 0.0782(4) -0.1055(5) 0.08359(19) 0.0364(11) Uani 1 1 d . . . . .
H7 H 0.048838 -0.182803 0.075963 0.048 Uiso 1 1 calc R U . . .
C8 C 0.0778(4) -0.0696(4) 0.13637(17) 0.0254(8) Uani 1 1 d . . . . .
H8 H 0.046959 -0.122036 0.164802 0.034 Uiso 1 1 calc R U . . .
C9 C -0.0051(3) 0.0307(3) 0.25371(14) 0.0157(7) Uani 1 1 d . . . . .
C10 C 0.0043(4) -0.0057(3) 0.30674(15) 0.0212(8) Uani 1 1 d . . . . .
H10 H 0.081789 -0.002826 0.321574 0.028 Uiso 1 1 calc R U . . .
C11 C -0.0991(4) -0.0462(4) 0.33790(17) 0.0269(9) Uani 1 1 d . . . . .
H11 H -0.091899 -0.071482 0.373976 0.036 Uiso 1 1 calc R U . . .
C12 C -0.2127(4) -0.0501(4) 0.31681(17) 0.0256(8) Uani 1 1 d . . . . .
H12 H -0.283273 -0.078062 0.338368 0.034 Uiso 1 1 calc R U . . .
C13 C -0.2236(4) -0.0133(4) 0.26438(17) 0.0234(8) Uani 1 1 d . . . . .
H13 H -0.301919 -0.014943 0.250083 0.031 Uiso 1 1 calc R U . . .
C14 C -0.1207(4) 0.0260(3) 0.23264(16) 0.0204(8) Uani 1 1 d . . . . .
H14 H -0.128302 0.049969 0.196447 0.027 Uiso 1 1 calc R U . . .
C15 C 0.2651(3) 0.0217(3) 0.24071(15) 0.0180(7) Uani 1 1 d . . . . .
C16 C 0.3274(4) 0.0793(4) 0.27661(15) 0.0218(8) Uani 1 1 d . . . . .
H16 H 0.302239 0.164438 0.285342 0.029 Uiso 1 1 calc R U . . .
C17 C 0.4268(4) 0.0138(4) 0.30019(16) 0.0278(9) Uani 1 1 d . . . . .
H17 H 0.469405 0.053950 0.324962 0.037 Uiso 1 1 calc R U . . .
C18 C 0.4634(4) -0.1101(4) 0.28738(19) 0.0296(9) Uani 1 1 d . . . . .
H18 H 0.530468 -0.155526 0.303808 0.039 Uiso 1 1 calc R U . . .
C19 C 0.4028(4) -0.1680(4) 0.2508(2) 0.0362(11) Uani 1 1 d . . . . .
H19 H 0.429281 -0.252743 0.241737 0.048 Uiso 1 1 calc R U . . .
C20 C 0.3040(4) -0.1034(4) 0.2273(2) 0.0292(9) Uani 1 1 d . . . . .
H20 H 0.262550 -0.143495 0.202105 0.039 Uiso 1 1 calc R U . . .
C21 C 0.2190(4) 0.5620(4) 0.15994(15) 0.0203(8) Uani 1 1 d . . . . .
H21A H 0.241751 0.638577 0.175952 0.027 Uiso 1 1 calc R U . . .
H21B H 0.187366 0.585828 0.125207 0.027 Uiso 1 1 calc R U . . .
C22 C 0.3358(3) 0.4676(4) 0.15108(15) 0.0223(8) Uani 1 1 d . . . . .
H22A H 0.315146 0.394014 0.132210 0.030 Uiso 1 1 calc R U . . .
H22B H 0.403803 0.506093 0.128619 0.030 Uiso 1 1 calc R U . . .
C23 C 0.5949(4) 0.2592(3) 0.16278(14) 0.0180(7) Uani 1 1 d . . . . .
C24 C 0.7163(4) 0.2503(4) 0.13596(15) 0.0226(8) Uani 1 1 d . . . . .
H24 H 0.768096 0.316315 0.137738 0.030 Uiso 1 1 calc R U . . .
C25 C 0.7620(4) 0.1430(4) 0.10621(16) 0.0307(10) Uani 1 1 d . . . . .
H25 H 0.844689 0.136396 0.087647 0.041 Uiso 1 1 calc R U . . .
C26 C 0.6868(5) 0.0481(4) 0.10409(17) 0.0392(12) Uani 1 1 d . . . . .
H26 H 0.717770 -0.024471 0.084043 0.052 Uiso 1 1 calc R U . . .
C27 C 0.5666(6) 0.0569(5) 0.1308(2) 0.0490(14) Uani 1 1 d . . . . .
H27 H 0.515731 -0.010017 0.129476 0.065 Uiso 1 1 calc R U . . .
C28 C 0.5193(5) 0.1639(4) 0.15983(17) 0.0352(10) Uani 1 1 d . . . . .
H28 H 0.435599 0.170953 0.177394 0.047 Uiso 1 1 calc R U . . .
C29 C 0.6233(3) 0.5190(3) 0.18160(16) 0.0202(8) Uani 1 1 d . . . . .
C30 C 0.6627(4) 0.5926(4) 0.22000(18) 0.0262(9) Uani 1 1 d . . . . .
H30 H 0.643602 0.573962 0.256906 0.035 Uiso 1 1 calc R U . . .
C31 C 0.7307(4) 0.6944(4) 0.2038(2) 0.0356(11) Uani 1 1 d . . . . .
H31 H 0.756303 0.745852 0.229805 0.047 Uiso 1 1 calc R U . . .
C32 C 0.7603(4) 0.7197(5) 0.1504(3) 0.0461(14) Uani 1 1 d . . . . .
H32 H 0.808068 0.787549 0.139689 0.061 Uiso 1 1 calc R U . . .
C33 C 0.7210(4) 0.6472(5) 0.1123(2) 0.0422(12) Uani 1 1 d . . . . .
H33 H 0.740889 0.666163 0.075518 0.056 Uiso 1 1 calc R U . . .
C34 C 0.6524(4) 0.5465(4) 0.12761(18) 0.0293(9) Uani 1 1 d . . . . .
H34 H 0.625518 0.496771 0.101284 0.039 Uiso 1 1 calc R U . . .
C35 C 0.5620(3) 0.3549(3) 0.27061(14) 0.0165(7) Uani 1 1 d . . . . .
C36 C 0.4777(3) 0.3970(4) 0.31462(15) 0.0218(8) Uani 1 1 d . . . . .
H36 H 0.398243 0.441748 0.309472 0.029 Uiso 1 1 calc R U . . .
C37 C 0.5117(4) 0.3726(4) 0.36588(16) 0.0256(8) Uani 1 1 d . . . . .
H37 H 0.454745 0.400035 0.395882 0.034 Uiso 1 1 calc R U . . .
C38 C 0.6286(4) 0.3081(4) 0.37370(15) 0.0227(8) Uani 1 1 d . . . . .
H38 H 0.650633 0.290346 0.408846 0.030 Uiso 1 1 calc R U . . .
C39 C 0.7128(4) 0.2700(4) 0.32974(16) 0.0217(8) Uani 1 1 d . . . . .
H39 H 0.793307 0.227495 0.334787 0.029 Uiso 1 1 calc R U . . .
C40 C 0.6793(3) 0.2940(3) 0.27846(15) 0.0184(7) Uani 1 1 d . . . . .
H40 H 0.737411 0.268343 0.248528 0.025 Uiso 1 1 calc R U . . .
C41 C 0.0442(4) 0.5995(3) 0.23098(15) 0.0207(8) Uani 1 1 d . . . . .
H41A H -0.039696 0.570292 0.242041 0.028 Uiso 1 1 calc R U . . .
H41B H 0.030920 0.680781 0.211815 0.028 Uiso 1 1 calc R U . . .
C42 C 0.1108(4) 0.6166(3) 0.28008(15) 0.0208(8) Uani 1 1 d . . . . .
H42A H 0.193123 0.649374 0.269301 0.028 Uiso 1 1 calc R U . . .
H42B H 0.058644 0.677791 0.304133 0.028 Uiso 1 1 calc R U . . .
C43 C -0.0555(3) 0.5812(3) 0.39045(14) 0.0159(7) Uani 1 1 d . . . . .
C44 C -0.1575(3) 0.5627(3) 0.36278(15) 0.0191(7) Uani 1 1 d . . . . .
H44 H -0.147080 0.503281 0.334980 0.025 Uiso 1 1 calc R U . . .
C45 C -0.2743(4) 0.6304(4) 0.37557(16) 0.0220(8) Uani 1 1 d . . . . .
H45 H -0.343716 0.616953 0.356712 0.029 Uiso 1 1 calc R U . . .
C46 C -0.2898(4) 0.7179(4) 0.41593(16) 0.0253(8) Uani 1 1 d . . . . .
H46 H -0.369936 0.763945 0.424739 0.034 Uiso 1 1 calc R U . . .
C47 C -0.1889(4) 0.7383(4) 0.44331(15) 0.0234(8) Uani 1 1 d . . . . .
H47 H -0.199677 0.798895 0.470616 0.031 Uiso 1 1 calc R U . . .
C48 C -0.0721(4) 0.6703(3) 0.43101(14) 0.0187(7) Uani 1 1 d . . . . .
H48 H -0.003128 0.684136 0.450065 0.025 Uiso 1 1 calc R U . . .
C49 C 0.2058(3) 0.5524(3) 0.41044(14) 0.0169(7) Uani 1 1 d . . . . .
C50 C 0.2324(4) 0.5017(4) 0.45962(15) 0.0217(8) Uani 1 1 d . . . . .
H50 H 0.191415 0.431929 0.473893 0.029 Uiso 1 1 calc R U . . .
C51 C 0.3180(4) 0.5518(4) 0.48822(15) 0.0254(8) Uani 1 1 d . . . . .
H51 H 0.337144 0.514931 0.521481 0.034 Uiso 1 1 calc R U . . .
C52 C 0.3752(4) 0.6545(4) 0.46857(16) 0.0271(9) Uani 1 1 d . . . . .
H52 H 0.432418 0.689718 0.488647 0.036 Uiso 1 1 calc R U . . .
C53 C 0.3497(4) 0.7071(4) 0.41947(18) 0.0312(10) Uani 1 1 d . . . . .
H53 H 0.389743 0.778075 0.405988 0.041 Uiso 1 1 calc R U . . .
C54 C 0.2660(4) 0.6562(4) 0.38998(16) 0.0255(8) Uani 1 1 d . . . . .
H54 H 0.249517 0.691453 0.356125 0.034 Uiso 1 1 calc R U . . .
C55 C 0.0824(3) 0.3330(3) 0.39582(14) 0.0158(7) Uani 1 1 d . . . . .
C56 C 0.1900(3) 0.2458(3) 0.39198(15) 0.0185(7) Uani 1 1 d . . . . .
H56 H 0.267965 0.269360 0.374933 0.025 Uiso 1 1 calc R U . . .
C57 C 0.1838(4) 0.1256(3) 0.41282(15) 0.0216(8) Uani 1 1 d . . . . .
H57 H 0.257451 0.067384 0.410320 0.029 Uiso 1 1 calc R U . . .
C58 C 0.0702(4) 0.0902(4) 0.43733(16) 0.0234(8) Uani 1 1 d . . . . .
H58 H 0.065975 0.007411 0.451248 0.031 Uiso 1 1 calc R U . . .
C59 C -0.0379(4) 0.1758(4) 0.44159(16) 0.0246(8) Uani 1 1 d . . . . .
H59 H -0.115705 0.151670 0.458489 0.033 Uiso 1 1 calc R U . . .
C60 C -0.0312(3) 0.2962(3) 0.42107(15) 0.0196(7) Uani 1 1 d . . . . .
H60 H -0.104817 0.354618 0.424194 0.026 Uiso 1 1 calc R U . . .
S1 S 0.4711(2) -0.0442(2) 0.53183(10) 0.0168(3) Uani 0.5 1 d G U P . .
O2 O 0.5498(3) -0.1620(2) 0.52548(12) 0.018(3) Uani 0.5 1 d G U P . .
O3 O 0.3378(2) -0.0500(3) 0.52846(12) 0.024(2) Uani 0.5 1 d G U P . .
O4 O 0.5011(3) 0.0359(2) 0.57279(12) 0.022(3) Uani 0.5 1 d G U P . .
C65 C 0.5201(3) 0.0425(3) 0.46974(12) 0.0168(3) Uani 0.5 1 d G U P . .
F1 F 0.4569(4) 0.1567(3) 0.46779(17) 0.027(2) Uani 0.5 1 d G U P . .
F2 F 0.6434(3) 0.0581(4) 0.46515(15) 0.0317(18) Uani 0.5 1 d G U P . .
F3 F 0.4997(4) -0.0175(5) 0.42613(10) 0.027(2) Uani 0.5 1 d G U P . .
S2 S 0.0130(3) 0.4070(3) 0.01221(13) 0.0444(5) Uani 0.5 1 d G . P A -1
O6 O 0.1381(3) 0.4027(3) 0.02930(11) 0.0757(13) Uani 0.5 1 d G . P A -1
O7 O 0.0052(3) 0.3421(4) -0.03658(14) 0.0833(15) Uani 0.5 1 d G . P A -1
O5 O -0.0882(3) 0.3928(3) 0.05421(15) 0.0505(10) Uani 0.5 1 d G . P A -1
C66 C -0.0187(3) 0.5733(3) -0.00830(18) 0.0444(5) Uani 0.5 1 d G . P A -1
F4 F 0.0665(3) 0.6062(3) -0.04776(18) 0.0505(10) Uani 0.5 1 d G . P A -1
F5 F -0.1327(3) 0.5974(4) -0.0258(2) 0.0757(13) Uani 0.5 1 d G . P A -1
F6 F -0.0157(3) 0.6508(3) 0.0321(2) 0.0833(15) Uani 0.5 1 d G . P A -1
O1 O 0.5456(3) 0.3554(4) 0.02762(17) 0.0980(18) Uani 1 1 d G . . . .
C61 C 0.6400(3) 0.3278(4) -0.0155(2) 0.079(2) Uani 1 1 d G . . . .
H61A H 0.716600 0.284330 -0.001792 0.105 Uiso 1 1 calc R U . . .
H61B H 0.663037 0.406793 -0.033320 0.105 Uiso 1 1 calc R U . . .
C62 C 0.5943(6) 0.2472(9) -0.0548(3) 0.086(3) Uani 1 1 d . . . . .
H62A H 0.663009 0.185874 -0.070635 0.114 Uiso 1 1 calc R U . . .
H62B H 0.556460 0.297590 -0.083588 0.114 Uiso 1 1 calc R U . . .
C63 C 0.4935(9) 0.1821(6) -0.0184(3) 0.082(2) Uani 1 1 d . . . . .
H63A H 0.423218 0.163207 -0.038310 0.109 Uiso 1 1 calc R U . . .
H63B H 0.530930 0.103839 -0.002111 0.109 Uiso 1 1 calc R U . . .
C64 C 0.4511(7) 0.2777(8) 0.0220(3) 0.081(2) Uani 1 1 d . . . . .
H64A H 0.374959 0.329120 0.011532 0.108 Uiso 1 1 calc R U . . .
H64B H 0.427626 0.236232 0.056726 0.108 Uiso 1 1 calc R U . . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 2.058(3) . ?
Cu1 N3 2.062(3) . ?
Cu1 N2 2.078(3) . ?
Cu1 N4 2.236(3) . ?
P1 N1 1.583(3) . ?
P1 C15 1.803(4) . ?
P1 C9 1.817(4) . ?
P1 C3 1.817(4) . ?
P2 N2 1.585(3) . ?
P2 C35 1.800(4) . ?
P2 C29 1.820(4) . ?
P2 C23 1.827(4) . ?
P3 N3 1.581(3) . ?
P3 C55 1.800(4) . ?
P3 C43 1.815(4) . ?
P3 C49 1.817(4) . ?
N1 C2 1.483(5) . ?
N2 C22 1.474(5) . ?
N3 C42 1.487(5) . ?
N4 C41 1.457(4) . ?
N4 C21 1.470(5) . ?
N4 C1 1.471(4) . ?
C1 C2 1.521(5) . ?
C3 C4 1.390(6) . ?
C3 C8 1.398(5) . ?
C4 C5 1.384(6) . ?
C5 C6 1.386(8) . ?
C6 C7 1.376(8) . ?
C7 C8 1.394(6) . ?
C9 C10 1.393(5) . ?
C9 C14 1.404(5) . ?
C10 C11 1.385(5) . ?
C11 C12 1.385(6) . ?
C12 C13 1.382(6) . ?
C13 C14 1.383(5) . ?
C15 C16 1.377(5) . ?
C15 C20 1.403(5) . ?
C16 C17 1.391(6) . ?
C17 C18 1.383(6) . ?
C18 C19 1.381(7) . ?
C19 C20 1.381(6) . ?
C21 C22 1.523(5) . ?
C23 C28 1.379(6) . ?
C23 C24 1.391(5) . ?
C24 C25 1.405(5) . ?
C25 C26 1.369(7) . ?
C26 C27 1.379(8) . ?
C27 C28 1.397(7) . ?
C29 C34 1.392(6) . ?
C29 C30 1.394(6) . ?
C30 C31 1.402(6) . ?
C31 C32 1.373(8) . ?
C32 C33 1.380(8) . ?
C33 C34 1.392(6) . ?
C35 C40 1.383(5) . ?
C35 C36 1.403(5) . ?
C36 C37 1.391(6) . ?
C37 C38 1.394(6) . ?
C38 C39 1.390(5) . ?
C39 C40 1.388(5) . ?
C41 C42 1.519(5) . ?
C43 C44 1.392(5) . ?
C43 C48 1.404(5) . ?
C44 C45 1.387(5) . ?
C45 C46 1.389(5) . ?
C46 C47 1.382(6) . ?
C47 C48 1.386(5) . ?
C49 C50 1.385(5) . ?
C49 C54 1.403(5) . ?
C50 C51 1.386(5) . ?
C51 C52 1.371(6) . ?
C52 C53 1.388(6) . ?
C53 C54 1.388(6) . ?
C55 C60 1.398(5) . ?
C55 C56 1.401(5) . ?
C56 C57 1.385(5) . ?
C57 C58 1.386(6) . ?
C58 C59 1.395(6) . ?
C59 C60 1.385(5) . ?
S1 C65 0.101(5) 2_656 ?
S1 F2 1.243(5) 2_656 ?
S1 F3 1.347(5) 2_656 ?
S1 F1 1.362(5) 2_656 ?
S1 O3 1.4448 . ?
S1 O4 1.4450 . ?
S1 O2 1.4452 . ?
S1 C65 1.8511 . ?
S1 S1 1.917(5) 2_656 ?
O2 F1 0.184(5) 2_656 ?
O2 C65 1.416(5) 2_656 ?
O3 F2 0.276(5) 2_656 ?
O3 C65 1.535(5) 2_656 ?
O4 F3 0.200(5) 2_656 ?
O4 C65 1.433(5) 2_656 ?
C65 F2 1.3385 . ?
C65 F3 1.3385 . ?
C65 F1 1.3386 . ?
C65 C65 1.789(5) 2_656 ?
S2 O5 1.4450 . ?
S2 O6 1.4452 . ?
S2 O7 1.4452 . ?
S2 C66 1.8512 . ?
C66 F5 1.3384 . ?
C66 F4 1.3384 . ?
C66 F6 1.3384 . ?
O1 C64 1.398(9) . ?
O1 C61 1.4136 . ?
C61 C62 1.488(10) . ?
C62 C63 1.548(10) . ?
C63 C64 1.467(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N3 120.17(12) . . ?
N1 Cu1 N2 116.41(13) . . ?
N3 Cu1 N2 119.29(12) . . ?
N1 Cu1 N4 83.59(11) . . ?
N3 Cu1 N4 83.39(11) . . ?
N2 Cu1 N4 82.64(11) . . ?
N1 P1 C15 110.18(16) . . ?
N1 P1 C9 115.34(16) . . ?
C15 P1 C9 104.61(16) . . ?
N1 P1 C3 113.45(17) . . ?
C15 P1 C3 108.04(17) . . ?
C9 P1 C3 104.59(17) . . ?
N2 P2 C35 109.49(17) . . ?
N2 P2 C29 114.99(17) . . ?
C35 P2 C29 105.12(17) . . ?
N2 P2 C23 114.96(17) . . ?
C35 P2 C23 106.38(16) . . ?
C29 P2 C23 105.12(17) . . ?
N3 P3 C55 111.51(16) . . ?
N3 P3 C43 111.93(17) . . ?
C55 P3 C43 107.31(16) . . ?
N3 P3 C49 115.57(17) . . ?
C55 P3 C49 105.09(17) . . ?
C43 P3 C49 104.78(16) . . ?
C2 N1 P1 115.6(2) . . ?
C2 N1 Cu1 104.4(2) . . ?
P1 N1 Cu1 139.14(18) . . ?
C22 N2 P2 116.3(2) . . ?
C22 N2 Cu1 105.7(2) . . ?
P2 N2 Cu1 134.23(19) . . ?
C42 N3 P3 117.6(2) . . ?
C42 N3 Cu1 104.0(2) . . ?
P3 N3 Cu1 138.03(18) . . ?
C41 N4 C21 113.7(3) . . ?
C41 N4 C1 113.6(3) . . ?
C21 N4 C1 113.1(3) . . ?
C41 N4 Cu1 104.6(2) . . ?
C21 N4 Cu1 105.5(2) . . ?
C1 N4 Cu1 105.3(2) . . ?
N4 C1 C2 110.3(3) . . ?
N1 C2 C1 110.8(3) . . ?
C4 C3 C8 119.3(4) . . ?
C4 C3 P1 117.6(3) . . ?
C8 C3 P1 123.1(3) . . ?
C5 C4 C3 120.5(4) . . ?
C4 C5 C6 119.6(5) . . ?
C7 C6 C5 120.9(4) . . ?
C6 C7 C8 119.7(4) . . ?
C7 C8 C3 120.0(4) . . ?
C10 C9 C14 119.0(3) . . ?
C10 C9 P1 120.0(3) . . ?
C14 C9 P1 120.7(3) . . ?
C11 C10 C9 120.2(4) . . ?
C12 C11 C10 120.4(4) . . ?
C13 C12 C11 120.0(4) . . ?
C12 C13 C14 120.2(4) . . ?
C13 C14 C9 120.2(4) . . ?
C16 C15 C20 119.5(3) . . ?
C16 C15 P1 121.7(3) . . ?
C20 C15 P1 118.5(3) . . ?
C15 C16 C17 120.5(4) . . ?
C18 C17 C16 119.6(4) . . ?
C19 C18 C17 120.2(4) . . ?
C18 C19 C20 120.4(4) . . ?
C19 C20 C15 119.7(4) . . ?
N4 C21 C22 110.5(3) . . ?
N2 C22 C21 109.6(3) . . ?
C28 C23 C24 120.2(4) . . ?
C28 C23 P2 116.5(3) . . ?
C24 C23 P2 123.3(3) . . ?
C23 C24 C25 119.7(4) . . ?
C26 C25 C24 119.7(4) . . ?
C25 C26 C27 120.6(4) . . ?
C26 C27 C28 120.3(5) . . ?
C23 C28 C27 119.5(4) . . ?
C34 C29 C30 119.8(4) . . ?
C34 C29 P2 121.2(3) . . ?
C30 C29 P2 118.9(3) . . ?
C29 C30 C31 119.6(4) . . ?
C32 C31 C30 120.1(5) . . ?
C31 C32 C33 120.4(4) . . ?
C32 C33 C34 120.4(5) . . ?
C29 C34 C33 119.7(5) . . ?
C40 C35 C36 119.9(3) . . ?
C40 C35 P2 118.8(3) . . ?
C36 C35 P2 121.0(3) . . ?
C37 C36 C35 119.2(4) . . ?
C36 C37 C38 120.7(4) . . ?
C39 C38 C37 119.6(4) . . ?
C40 C39 C38 120.0(3) . . ?
C35 C40 C39 120.5(3) . . ?
N4 C41 C42 110.4(3) . . ?
N3 C42 C41 109.3(3) . . ?
C44 C43 C48 119.1(3) . . ?
C44 C43 P3 117.9(3) . . ?
C48 C43 P3 122.9(3) . . ?
C45 C44 C43 120.4(3) . . ?
C44 C45 C46 120.0(4) . . ?
C47 C46 C45 120.2(4) . . ?
C46 C47 C48 120.1(4) . . ?
C47 C48 C43 120.2(4) . . ?
C50 C49 C54 119.1(3) . . ?
C50 C49 P3 122.7(3) . . ?
C54 C49 P3 118.1(3) . . ?
C49 C50 C51 120.7(4) . . ?
C52 C51 C50 120.1(4) . . ?
C51 C52 C53 120.2(4) . . ?
C52 C53 C54 120.2(4) . . ?
C53 C54 C49 119.6(4) . . ?
C60 C55 C56 118.7(3) . . ?
C60 C55 P3 121.7(3) . . ?
C56 C55 P3 119.6(3) . . ?
C57 C56 C55 120.5(3) . . ?
C56 C57 C58 120.1(4) . . ?
C57 C58 C59 120.1(4) . . ?
C60 C59 C58 119.7(4) . . ?
C59 C60 C55 120.9(3) . . ?
C65 S1 F2 160(3) 2_656 2_656 ?
C65 S1 F3 83(3) 2_656 2_656 ?
F2 S1 F3 112.3(3) 2_656 2_656 ?
C65 S1 F1 74(3) 2_656 2_656 ?
F2 S1 F1 111.3(3) 2_656 2_656 ?
F3 S1 F1 105.2(3) 2_656 2_656 ?
C65 S1 O3 152(3) 2_656 . ?
F2 S1 O3 8.1(3) 2_656 . ?
F3 S1 O3 115.9(2) 2_656 . ?
F1 S1 O3 115.6(2) 2_656 . ?
C65 S1 O4 81(3) 2_656 . ?
F2 S1 O4 112.9(3) 2_656 . ?
F3 S1 O4 7.1(3) 2_656 . ?
F1 S1 O4 110.8(2) 2_656 . ?
O3 S1 O4 115.5 . . ?
C65 S1 O2 71(3) 2_656 . ?
F2 S1 O2 112.1(2) 2_656 . ?
F3 S1 O2 110.3(3) 2_656 . ?
F1 S1 O2 6.7(3) 2_656 . ?
O3 S1 O2 115.5 . . ?
O4 S1 O2 115.5 . . ?
C65 S1 C65 51(3) 2_656 . ?
F2 S1 C65 110.5(2) 2_656 . ?
F3 S1 C65 108.8(3) 2_656 . ?
F1 S1 C65 108.6(2) 2_656 . ?
O3 S1 C65 102.4 . . ?
O4 S1 C65 102.4 . . ?
O2 S1 C65 102.4 . . ?
C65 S1 S1 48(3) 2_656 2_656 ?
F2 S1 S1 112.8(3) 2_656 2_656 ?
F3 S1 S1 107.8(3) 2_656 2_656 ?
F1 S1 S1 107.1(3) 2_656 2_656 ?
O3 S1 S1 104.74(17) . 2_656 ?
O4 S1 S1 101.48(18) . 2_656 ?
O2 S1 S1 100.98(18) . 2_656 ?
C65 S1 S1 2.34(17) . 2_656 ?
F1 O2 C65 61.8(16) 2_656 2_656 ?
F1 O2 S1 60.0(16) 2_656 . ?
C65 O2 S1 3.88(19) 2_656 . ?
F2 O3 S1 39.2(11) 2_656 . ?
F2 O3 C65 40.9(10) 2_656 2_656 ?
S1 O3 C65 1.74(18) . 2_656 ?
F3 O4 C65 58.3(14) 2_656 2_656 ?
F3 O4 S1 57.0(15) 2_656 . ?
C65 O4 S1 4.00(19) 2_656 . ?
S1 C65 F2 18(3) 2_656 . ?
S1 C65 F3 92(3) 2_656 . ?
F2 C65 F3 107.0 . . ?
S1 C65 F1 102(3) 2_656 . ?
F2 C65 F1 107.0 . . ?
F3 C65 F1 107.0 . . ?
S1 C65 O2 105(3) 2_656 2_656 ?
F2 C65 O2 108.3(3) . 2_656 ?
F3 C65 O2 112.6(4) . 2_656 ?
F1 C65 O2 7.0(3) . 2_656 ?
S1 C65 O4 95(3) 2_656 2_656 ?
F2 C65 O4 108.0(3) . 2_656 ?
F3 C65 O4 7.3(3) . 2_656 ?
F1 C65 O4 113.0(4) . 2_656 ?
O2 C65 O4 118.2(5) 2_656 2_656 ?
S1 C65 O3 26(3) 2_656 2_656 ?
F2 C65 O3 7.8(3) . 2_656 ?
F3 C65 O3 110.7(3) . 2_656 ?
F1 C65 O3 111.4(3) . 2_656 ?
O2 C65 O3 111.8(5) 2_656 2_656 ?
O4 C65 O3 110.9(5) 2_656 2_656 ?
S1 C65 C65 127(3) 2_656 2_656 ?
F2 C65 C65 109.38(15) . 2_656 ?
F3 C65 C65 112.81(15) . 2_656 ?
F1 C65 C65 113.36(15) . 2_656 ?
O2 C65 C65 106.7(4) 2_656 2_656 ?
O4 C65 C65 106.0(4) 2_656 2_656 ?
O3 C65 C65 101.6(3) 2_656 2_656 ?
S1 C65 S1 129(3) 2_656 . ?
F2 C65 S1 111.9 . . ?
F3 C65 S1 111.9 . . ?
F1 C65 S1 111.9 . . ?
O2 C65 S1 105.3(3) 2_656 . ?
O4 C65 S1 105.1(3) 2_656 . ?
O3 C65 S1 104.1(3) 2_656 . ?
C65 C65 S1 2.51(15) 2_656 . ?
O2 F1 C65 111.2(17) 2_656 . ?
O2 F1 S1 113.3(19) 2_656 2_656 ?
C65 F1 S1 4.2(2) . 2_656 ?
O3 F2 S1 132.7(12) 2_656 2_656 ?
O3 F2 C65 131.4(10) 2_656 . ?
S1 F2 C65 1.5(2) 2_656 . ?
O4 F3 C65 114.4(16) 2_656 . ?
O4 F3 S1 115.9(17) 2_656 2_656 ?
C65 F3 S1 4.3(2) . 2_656 ?
O5 S2 O6 115.5 . . ?
O5 S2 O7 115.5 . . ?
O6 S2 O7 115.5 . . ?
O5 S2 C66 102.4 . . ?
O6 S2 C66 102.4 . . ?
O7 S2 C66 102.4 . . ?
F5 C66 F4 107.0 . . ?
F5 C66 F6 107.0 . . ?
F4 C66 F6 107.0 . . ?
F5 C66 S2 111.9 . . ?
F4 C66 S2 111.9 . . ?
F6 C66 S2 111.9 . . ?
C64 O1 C61 106.0(3) . . ?
O1 C61 C62 110.7(3) . . ?
C61 C62 C63 100.6(5) . . ?
C64 C63 C62 101.7(6) . . ?
O1 C64 C63 111.3(6) . . ?
####################################################################### 
# 
# 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_3399
_database_code_depnum_ccdc_archive 'CCDC 2045440'
loop_
_audit_author_name
_audit_author_address
'Patrick Carroll'
;University of Pennsylvania
United States of America
;
_audit_update_record             
;
2020-11-19 deposited with the CCDC.	2021-01-25 downloaded from the CCDC.
;

# Crystallographer: Patrick J. Carroll

# Compound 3Pme3

_audit_creation_date             2018-05-20
_audit_creation_method           
;
Olex2 1.2-dev
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_shelx_SHELXL_version_number     2017/1
_chemical_formula_moiety         'C15 H39 Cl Cu N4 P3, B C24 F20, C4 H10 O'
_chemical_formula_sum            'C43 H49 B Cl Cu F20 N4 O P3'
_chemical_formula_weight         1220.57

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   16.4423(16)
_cell_length_b                   20.7390(19)
_cell_length_c                   15.7833(15)
_cell_angle_alpha                90
_cell_angle_beta                 104.388(5)
_cell_angle_gamma                90
_cell_volume                     5213.2(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9592
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.56
_shelx_estimated_absorpt_T_max   0.948
_shelx_estimated_absorpt_T_min   0.799
_exptl_absorpt_coefficient_mu    0.672
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6841
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2014/4'
_exptl_crystal_colour            'yellow green'
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2476
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_unetI/netI     0.0134
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            133454
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.514
_diffrn_reflns_theta_min         1.279
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'CCD area detector'
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_reflns_number_gt                10819
_reflns_number_total             11993
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT v8.34A'
_computing_data_collection       'Bruker APEX2 v2014.11-0'
_computing_data_reduction        'Bruker SAINT v8.34A'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         1.603
_refine_diff_density_min         -0.876
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     678
_refine_ls_number_reflns         11993
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0351
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0565P)²+6.1938P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1059
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct

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 0.32900(2) 0.64643(2) 0.28872(2) 0.01806(7) Uani 1 1 d . . . . .
Cl1 Cl 0.32808(3) 0.68849(3) 0.15189(3) 0.02816(11) Uani 1 1 d . . . . .
P1 P 0.38486(3) 0.80086(2) 0.33934(4) 0.02267(11) Uani 1 1 d . . . . .
P2 P 0.48548(3) 0.57159(2) 0.23332(3) 0.02280(11) Uani 1 1 d . . . . .
P3 P 0.12873(3) 0.63573(2) 0.18406(3) 0.01898(10) Uani 1 1 d . . . . .
N1 N 0.35425(11) 0.73253(8) 0.36296(11) 0.0244(3) Uani 1 1 d . . . . .
N2 N 0.43371(10) 0.58860(8) 0.30298(11) 0.0220(3) Uani 1 1 d . . . . .
N3 N 0.20774(10) 0.61639(8) 0.26062(11) 0.0213(3) Uani 1 1 d . . . . .
N4 N 0.32937(10) 0.60748(8) 0.41400(10) 0.0198(3) Uani 1 1 d . . . . .
C1 C 0.34939(13) 0.66019(11) 0.47973(13) 0.0265(4) Uani 1 1 d . . . . .
H1a H 0.410934 0.663007 0.503657 0.032 Uiso 1 1 calc R . . . .
H1b H 0.323392 0.650900 0.528654 0.032 Uiso 1 1 calc R . . . .
C2 C 0.31633(14) 0.72364(11) 0.43718(14) 0.0290(4) Uani 1 1 d . . . . .
H2a H 0.254355 0.722375 0.416648 0.035 Uiso 1 1 calc R . . . .
H2b H 0.332283 0.759530 0.479407 0.035 Uiso 1 1 calc R . . . .
C3 C 0.42149(16) 0.85267(12) 0.43291(18) 0.0371(5) Uani 1 1 d . . . . .
H3a H 0.375017 0.862033 0.459672 0.056 Uiso 1 1 calc GR . . . .
H3b H 0.442613 0.893055 0.414188 0.056 Uiso 1 1 calc GR . . . .
H3c H 0.466730 0.831061 0.475685 0.056 Uiso 1 1 calc GR . . . .
C4 C 0.47054(13) 0.79248(11) 0.28932(17) 0.0316(5) Uani 1 1 d . . . . .
H4a H 0.516182 0.768666 0.328614 0.047 Uiso 1 1 calc GR . . . .
H4b H 0.490652 0.835290 0.277808 0.047 Uiso 1 1 calc GR . . . .
H4c H 0.451798 0.768894 0.234103 0.047 Uiso 1 1 calc GR . . . .
C5 C 0.30776(14) 0.84807(11) 0.26253(17) 0.0322(5) Uani 1 1 d . . . . .
H5a H 0.286645 0.823171 0.208789 0.048 Uiso 1 1 calc GR . . . .
H5b H 0.333783 0.887953 0.248783 0.048 Uiso 1 1 calc GR . . . .
H5c H 0.261064 0.858677 0.288410 0.048 Uiso 1 1 calc GR . . . .
C6 C 0.39456(13) 0.55651(11) 0.43281(13) 0.0269(4) Uani 1 1 d . . . . .
H6a H 0.370625 0.515375 0.405866 0.032 Uiso 1 1 calc R . . . .
H6b H 0.414108 0.549915 0.496776 0.032 Uiso 1 1 calc R . . . .
C7 C 0.46775(13) 0.57625(11) 0.39629(13) 0.0272(4) Uani 1 1 d . . . . .
H7a H 0.494791 0.615581 0.426057 0.033 Uiso 1 1 calc R . . . .
H7b H 0.510116 0.541357 0.405004 0.033 Uiso 1 1 calc R . . . .
C8 C 0.56343(19) 0.50947(14) 0.2707(2) 0.0467(7) Uani 1 1 d . . . . .
H8a H 0.607093 0.525767 0.320106 0.070 Uiso 1 1 calc GR . . . .
H8b H 0.588766 0.497411 0.222892 0.070 Uiso 1 1 calc GR . . . .
H8c H 0.536644 0.471599 0.289176 0.070 Uiso 1 1 calc GR . . . .
C9 C 0.54307(14) 0.63714(11) 0.20115(15) 0.0299(5) Uani 1 1 d . . . . .
H9a H 0.503993 0.671465 0.174725 0.045 Uiso 1 1 calc GR . . . .
H9b H 0.572882 0.621615 0.158530 0.045 Uiso 1 1 calc GR . . . .
H9c H 0.583687 0.654020 0.252699 0.045 Uiso 1 1 calc GR . . . .
C10 C 0.41822(16) 0.54163(11) 0.13429(15) 0.0331(5) Uani 1 1 d . . . . .
H10a H 0.394016 0.500340 0.145796 0.050 Uiso 1 1 calc GR . . . .
H10b H 0.450740 0.535431 0.090635 0.050 Uiso 1 1 calc GR . . . .
H10c H 0.373004 0.572678 0.112134 0.050 Uiso 1 1 calc GR . . . .
C11 C 0.24454(13) 0.58048(11) 0.40895(13) 0.0273(4) Uani 1 1 d . . . . .
H11a H 0.208823 0.613498 0.427141 0.033 Uiso 1 1 calc R . . . .
H11b H 0.249044 0.543063 0.448799 0.033 Uiso 1 1 calc R . . . .
C12 C 0.20545(13) 0.55962(10) 0.31569(13) 0.0253(4) Uani 1 1 d . . . . .
H12a H 0.237754 0.523655 0.298798 0.030 Uiso 1 1 calc R . . . .
H12b H 0.146843 0.545231 0.309449 0.030 Uiso 1 1 calc R . . . .
C13 C 0.03058(13) 0.61705(12) 0.20994(17) 0.0339(5) Uani 1 1 d . . . . .
H13a H 0.024327 0.570159 0.212751 0.051 Uiso 1 1 calc GR . . . .
H13b H -0.015913 0.634751 0.164537 0.051 Uiso 1 1 calc GR . . . .
H13c H 0.029947 0.636078 0.266610 0.051 Uiso 1 1 calc GR . . . .
C14 C 0.12307(16) 0.59778(12) 0.08022(15) 0.0353(5) Uani 1 1 d . . . . .
H14a H 0.173410 0.608557 0.060470 0.053 Uiso 1 1 calc GR . . . .
H14b H 0.073146 0.613208 0.037186 0.053 Uiso 1 1 calc GR . . . .
H14c H 0.119571 0.550919 0.086450 0.053 Uiso 1 1 calc GR . . . .
C15 C 0.12731(13) 0.72072(10) 0.16449(16) 0.0284(4) Uani 1 1 d . . . . .
H15a H 0.131272 0.743811 0.219537 0.043 Uiso 1 1 calc GR . . . .
H15b H 0.074836 0.732449 0.122377 0.043 Uiso 1 1 calc GR . . . .
H15c H 0.175043 0.732458 0.140827 0.043 Uiso 1 1 calc GR . . . .
B1 B 0.20297(11) 0.17754(9) 0.60899(12) 0.0122(3) Uani 1 1 d . . . . .
C16 C 0.20644(11) 0.24133(8) 0.54687(11) 0.0138(3) Uani 1 1 d . . . . .
C17 C 0.14488(11) 0.24823(9) 0.46911(12) 0.0175(3) Uani 1 1 d . . . . .
C18 C 0.13891(12) 0.29932(10) 0.41195(12) 0.0214(4) Uani 1 1 d . . . . .
C19 C 0.19776(13) 0.34801(9) 0.43035(13) 0.0216(4) Uani 1 1 d . . . . .
C20 C 0.26262(12) 0.34272(9) 0.50456(12) 0.0185(3) Uani 1 1 d . . . . .
C21 C 0.26626(11) 0.28997(8) 0.55970(11) 0.0152(3) Uani 1 1 d . . . . .
C22 C 0.22543(11) 0.11752(8) 0.54927(11) 0.0133(3) Uani 1 1 d . . . . .
C23 C 0.16912(11) 0.07280(8) 0.50130(11) 0.0162(3) Uani 1 1 d . . . . .
C24 C 0.19024(12) 0.02682(9) 0.44614(12) 0.0199(4) Uani 1 1 d . . . . .
C25 C 0.27110(13) 0.02388(9) 0.43692(12) 0.0200(4) Uani 1 1 d . . . . .
C26 C 0.32931(11) 0.06754(9) 0.48171(11) 0.0169(3) Uani 1 1 d . . . . .
C27 C 0.30537(11) 0.11291(8) 0.53501(11) 0.0145(3) Uani 1 1 d . . . . .
C28 C 0.11100(10) 0.16812(8) 0.63211(11) 0.0141(3) Uani 1 1 d . . . . .
C29 C 0.09530(11) 0.11150(8) 0.67272(11) 0.0154(3) Uani 1 1 d . . . . .
C30 C 0.02246(12) 0.09838(9) 0.69803(12) 0.0186(3) Uani 1 1 d . . . . .
C31 C -0.04116(12) 0.14353(10) 0.68231(13) 0.0216(4) Uani 1 1 d . . . . .
C32 C -0.02930(11) 0.20093(10) 0.64349(13) 0.0214(4) Uani 1 1 d . . . . .
C33 C 0.04563(11) 0.21264(9) 0.62063(12) 0.0179(3) Uani 1 1 d . . . . .
C34 C 0.26844(10) 0.18455(8) 0.70706(11) 0.0131(3) Uani 1 1 d . . . . .
C35 C 0.32817(11) 0.14065(8) 0.75040(11) 0.0153(3) Uani 1 1 d . . . . .
C36 C 0.38143(11) 0.15140(9) 0.83241(12) 0.0181(3) Uani 1 1 d . . . . .
C37 C 0.37535(11) 0.20765(10) 0.87644(11) 0.0192(4) Uani 1 1 d . . . . .
C38 C 0.31425(12) 0.25184(9) 0.83836(12) 0.0172(3) Uani 1 1 d . . . . .
C39 C 0.26294(11) 0.23931(8) 0.75667(11) 0.0146(3) Uani 1 1 d . . . . .
F1 F 0.08382(7) 0.20303(6) 0.44704(7) 0.0226(2) Uani 1 1 d . . . . .
F2 F 0.07582(8) 0.30174(7) 0.33924(8) 0.0332(3) Uani 1 1 d . . . . .
F3 F 0.19336(9) 0.39866(6) 0.37672(8) 0.0316(3) Uani 1 1 d . . . . .
F4 F 0.32236(8) 0.38873(6) 0.52277(8) 0.0256(2) Uani 1 1 d . . . . .
F5 F 0.33371(7) 0.28904(5) 0.62926(7) 0.0198(2) Uani 1 1 d . . . . .
F6 F 0.08780(7) 0.07138(5) 0.50457(7) 0.0207(2) Uani 1 1 d . . . . .
F7 F 0.13209(8) -0.01460(6) 0.40221(8) 0.0298(3) Uani 1 1 d . . . . .
F8 F 0.29342(9) -0.02046(6) 0.38457(8) 0.0309(3) Uani 1 1 d . . . . .
F9 F 0.40902(7) 0.06534(6) 0.47297(8) 0.0234(2) Uani 1 1 d . . . . .
F10 F 0.36554(6) 0.15514(5) 0.57458(7) 0.0184(2) Uani 1 1 d . . . . .
F11 F 0.15479(7) 0.06474(5) 0.68917(7) 0.0184(2) Uani 1 1 d . . . . .
F12 F 0.01373(8) 0.04313(6) 0.73952(8) 0.0262(3) Uani 1 1 d . . . . .
F13 F -0.11227(8) 0.13244(7) 0.70731(9) 0.0314(3) Uani 1 1 d . . . . .
F14 F -0.08996(7) 0.24630(7) 0.62908(9) 0.0317(3) Uani 1 1 d . . . . .
F15 F 0.05158(7) 0.27141(5) 0.58594(8) 0.0247(2) Uani 1 1 d . . . . .
F16 F 0.33896(7) 0.08335(5) 0.71395(7) 0.0212(2) Uani 1 1 d . . . . .
F17 F 0.43950(7) 0.10687(6) 0.86901(8) 0.0274(3) Uani 1 1 d . . . . .
F18 F 0.42679(8) 0.21911(6) 0.95566(7) 0.0280(3) Uani 1 1 d . . . . .
F19 F 0.30550(8) 0.30650(6) 0.88114(7) 0.0242(2) Uani 1 1 d . . . . .
F20 F 0.20493(7) 0.28497(5) 0.72395(7) 0.0198(2) Uani 1 1 d . . . . .
O1 O 0.0751(2) 0.42428(12) 0.56091(18) 0.0723(7) Uani 1 1 d . . . . .
C40 C 0.1134(3) 0.43681(19) 0.6538(3) 0.0722(11) Uani 1 1 d . . . . .
H40a H 0.085578 0.474430 0.673120 0.087 Uiso 1 1 calc R . . . .
H40b H 0.104571 0.399025 0.688785 0.087 Uiso 1 1 calc R . . . .
C41 C 0.2020(3) 0.4493(2) 0.6690(3) 0.0855(13) Uani 1 1 d . . . . .
H41a H 0.228307 0.414997 0.642403 0.128 Uiso 1 1 calc GR . . . .
H41b H 0.227452 0.450690 0.732073 0.128 Uiso 1 1 calc GR . . . .
H41c H 0.210555 0.490852 0.642816 0.128 Uiso 1 1 calc GR . . . .
C42 C -0.0143(2) 0.41531(15) 0.5397(2) 0.0588(9) Uani 1 1 d . . . . .
H42a H -0.041789 0.456201 0.549362 0.071 Uiso 1 1 calc R . . . .
H42b H -0.028640 0.382237 0.578909 0.071 Uiso 1 1 calc R . . . .
C43 C -0.0462(3) 0.39485(19) 0.4479(3) 0.0748(11) Uani 1 1 d . . . . .
H43a H -0.030586 0.426945 0.409167 0.112 Uiso 1 1 calc GR . . . .
H43b H -0.107480 0.390985 0.434290 0.112 Uiso 1 1 calc GR . . . .
H43c H -0.021673 0.353045 0.439234 0.112 Uiso 1 1 calc GR . . . .


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 Cl1 2.3257(5) . ?
Cu1 N1 2.1194(17) . ?
Cu1 N2 2.0642(16) . ?
Cu1 N3 2.0299(16) . ?
Cu1 N4 2.1345(16) . ?
P1 N1 1.5792(18) . ?
P1 C3 1.805(2) . ?
P1 C4 1.786(2) . ?
P1 C5 1.809(2) . ?
P2 N2 1.5884(17) . ?
P2 C8 1.810(3) . ?
P2 C9 1.800(2) . ?
P2 C10 1.787(2) . ?
P3 N3 1.5901(16) . ?
P3 C13 1.803(2) . ?
P3 C14 1.800(2) . ?
P3 C15 1.789(2) . ?
N1 C2 1.469(3) . ?
N2 C7 1.462(3) . ?
N3 C12 1.469(2) . ?
N4 C1 1.486(3) . ?
N4 C6 1.482(3) . ?
N4 C11 1.487(2) . ?
C1 C2 1.516(3) . ?
C6 C7 1.514(3) . ?
C11 C12 1.515(3) . ?
B1 C16 1.656(2) . ?
B1 C22 1.657(2) . ?
B1 C28 1.653(2) . ?
B1 C34 1.658(2) . ?
C16 C17 1.391(2) . ?
C16 C21 1.388(2) . ?
C17 C18 1.379(3) . ?
C17 F1 1.354(2) . ?
C18 C19 1.379(3) . ?
C18 F2 1.343(2) . ?
C19 C20 1.379(3) . ?
C19 F3 1.340(2) . ?
C20 C21 1.390(2) . ?
C20 F4 1.348(2) . ?
C21 F5 1.353(2) . ?
C22 C23 1.394(2) . ?
C22 C27 1.391(2) . ?
C23 C24 1.392(2) . ?
C23 F6 1.351(2) . ?
C24 C25 1.374(3) . ?
C24 F7 1.343(2) . ?
C25 C26 1.378(3) . ?
C25 F8 1.347(2) . ?
C26 C27 1.383(2) . ?
C26 F9 1.352(2) . ?
C27 F10 1.353(2) . ?
C28 C29 1.392(2) . ?
C28 C33 1.394(2) . ?
C29 C30 1.380(2) . ?
C29 F11 1.356(2) . ?
C30 C31 1.380(3) . ?
C30 F12 1.345(2) . ?
C31 C32 1.375(3) . ?
C31 F13 1.343(2) . ?
C32 C33 1.388(3) . ?
C32 F14 1.349(2) . ?
C33 F15 1.350(2) . ?
C34 C35 1.388(2) . ?
C34 C39 1.395(2) . ?
C35 C36 1.389(2) . ?
C35 F16 1.351(2) . ?
C36 C37 1.374(3) . ?
C36 F17 1.351(2) . ?
C37 C38 1.382(3) . ?
C37 F18 1.345(2) . ?
C38 C39 1.379(2) . ?
C38 F19 1.345(2) . ?
C39 F20 1.352(2) . ?
O1 C40 1.467(5) . ?
O1 C42 1.437(5) . ?
C40 C41 1.441(6) . ?
C42 C43 1.476(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 Cl1 98.78(5) . . ?
N1 Cu1 N4 81.46(7) . . ?
N2 Cu1 Cl1 97.58(5) . . ?
N2 Cu1 N1 112.69(7) . . ?
N2 Cu1 N4 82.46(6) . . ?
N3 Cu1 Cl1 97.63(5) . . ?
N3 Cu1 N1 115.23(7) . . ?
N3 Cu1 N2 126.36(7) . . ?
N3 Cu1 N4 82.12(6) . . ?
N4 Cu1 Cl1 179.71(5) . . ?
N1 P1 C3 113.72(11) . . ?
N1 P1 C4 110.47(10) . . ?
N1 P1 C5 115.63(10) . . ?
C3 P1 C5 105.19(12) . . ?
C4 P1 C3 106.27(11) . . ?
C4 P1 C5 104.76(12) . . ?
N2 P2 C8 113.00(11) . . ?
N2 P2 C9 115.94(10) . . ?
N2 P2 C10 111.17(10) . . ?
C9 P2 C8 104.46(13) . . ?
C10 P2 C8 105.76(14) . . ?
C10 P2 C9 105.70(11) . . ?
N3 P3 C13 112.46(10) . . ?
N3 P3 C14 115.43(11) . . ?
N3 P3 C15 110.67(10) . . ?
C14 P3 C13 105.41(12) . . ?
C15 P3 C13 106.08(11) . . ?
C15 P3 C14 106.15(12) . . ?
P1 N1 Cu1 130.97(10) . . ?
C2 N1 Cu1 105.76(13) . . ?
C2 N1 P1 121.61(14) . . ?
P2 N2 Cu1 129.01(10) . . ?
C7 N2 Cu1 108.16(12) . . ?
C7 N2 P2 121.44(14) . . ?
P3 N3 Cu1 131.39(10) . . ?
C12 N3 Cu1 106.55(12) . . ?
C12 N3 P3 121.02(13) . . ?
C1 N4 Cu1 108.51(12) . . ?
C1 N4 C11 110.88(16) . . ?
C6 N4 Cu1 106.92(12) . . ?
C6 N4 C1 111.17(16) . . ?
C6 N4 C11 111.36(17) . . ?
C11 N4 Cu1 107.83(11) . . ?
N4 C1 C2 109.66(16) . . ?
N1 C2 C1 106.61(17) . . ?
N4 C6 C7 109.54(17) . . ?
N2 C7 C6 106.81(16) . . ?
N4 C11 C12 108.99(16) . . ?
N3 C12 C11 106.19(16) . . ?
C16 B1 C22 102.60(13) . . ?
C16 B1 C34 111.90(13) . . ?
C22 B1 C34 114.34(13) . . ?
C28 B1 C16 113.15(13) . . ?
C28 B1 C22 112.46(13) . . ?
C28 B1 C34 102.80(13) . . ?
C17 C16 B1 118.69(15) . . ?
C21 C16 B1 128.43(15) . . ?
C21 C16 C17 112.82(16) . . ?
C18 C17 C16 125.03(17) . . ?
F1 C17 C16 119.10(16) . . ?
F1 C17 C18 115.84(16) . . ?
C17 C18 C19 119.53(17) . . ?
F2 C18 C17 120.12(18) . . ?
F2 C18 C19 120.34(17) . . ?
C18 C19 C20 118.35(17) . . ?
F3 C19 C18 121.09(18) . . ?
F3 C19 C20 120.54(18) . . ?
C19 C20 C21 119.90(17) . . ?
F4 C20 C19 119.58(16) . . ?
F4 C20 C21 120.52(17) . . ?
C16 C21 C20 124.20(16) . . ?
F5 C21 C16 121.07(15) . . ?
F5 C21 C20 114.73(15) . . ?
C23 C22 B1 126.65(15) . . ?
C27 C22 B1 119.78(15) . . ?
C27 C22 C23 113.16(15) . . ?
C24 C23 C22 124.07(17) . . ?
F6 C23 C22 121.60(15) . . ?
F6 C23 C24 114.33(15) . . ?
C25 C24 C23 119.66(17) . . ?
F7 C24 C23 120.31(17) . . ?
F7 C24 C25 120.03(16) . . ?
C24 C25 C26 118.90(16) . . ?
F8 C25 C24 120.90(17) . . ?
F8 C25 C26 120.20(17) . . ?
C25 C26 C27 119.52(17) . . ?
F9 C26 C25 119.51(16) . . ?
F9 C26 C27 120.97(16) . . ?
C26 C27 C22 124.65(16) . . ?
F10 C27 C22 119.54(15) . . ?
F10 C27 C26 115.81(15) . . ?
C29 C28 B1 119.06(15) . . ?
C29 C28 C33 113.15(16) . . ?
C33 C28 B1 127.67(16) . . ?
C30 C29 C28 124.95(17) . . ?
F11 C29 C28 118.94(15) . . ?
F11 C29 C30 116.11(16) . . ?
C31 C30 C29 119.19(17) . . ?
F12 C30 C29 120.93(17) . . ?
F12 C30 C31 119.86(17) . . ?
C32 C31 C30 118.85(17) . . ?
F13 C31 C30 120.48(18) . . ?
F13 C31 C32 120.63(18) . . ?
C31 C32 C33 120.04(17) . . ?
F14 C32 C31 119.89(17) . . ?
F14 C32 C33 120.06(18) . . ?
C32 C33 C28 123.76(17) . . ?
F15 C33 C28 121.30(16) . . ?
F15 C33 C32 114.94(16) . . ?
C35 C34 B1 128.19(15) . . ?
C35 C34 C39 113.20(15) . . ?
C39 C34 B1 118.54(14) . . ?
C34 C35 C36 123.98(16) . . ?
F16 C35 C34 121.25(15) . . ?
F16 C35 C36 114.77(15) . . ?
C37 C36 C35 119.96(16) . . ?
F17 C36 C35 120.26(17) . . ?
F17 C36 C37 119.78(16) . . ?
C36 C37 C38 118.64(16) . . ?
F18 C37 C36 120.81(17) . . ?
F18 C37 C38 120.54(17) . . ?
C39 C38 C37 119.43(16) . . ?
F19 C38 C37 119.82(16) . . ?
F19 C38 C39 120.75(17) . . ?
C38 C39 C34 124.64(16) . . ?
F20 C39 C34 119.58(15) . . ?
F20 C39 C38 115.77(15) . . ?
C42 O1 C40 114.5(3) . . ?
C41 C40 O1 111.3(3) . . ?
O1 C42 C43 111.0(3) . . ?
####################################################################### 
# 
# 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_3274
_database_code_depnum_ccdc_archive 'CCDC 2045439'
loop_
_audit_author_name
_audit_author_address
'Patrick Carroll'
;University of Pennsylvania
United States of America
;
_audit_update_record             
;
2020-11-19 deposited with the CCDC.	2021-01-25 downloaded from the CCDC.
;

# Crystallographer: Michael R. Gau

# Compound 1PMe2Ph

_audit_creation_date             2017-10-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_formula_moiety         'C15 H39 Cl Cu N4 P3, Cl'
_chemical_formula_sum            'C15 H39 Cl2 Cu N4 P3'
_chemical_formula_weight         502.85

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'
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'
P P 0.1023 0.0942 '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'

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

_cell_length_a                   16.2129(7)
_cell_length_b                   16.8046(7)
_cell_length_c                   17.8201(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4855.1(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9930
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.500
_cell_measurement_theta_min      2.608
_exptl_absorpt_coefficient_mu    1.325
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6470
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2014/4'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_description       plank
_exptl_crystal_F_000             2120
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_unetI/netI     0.0104
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            118076
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.521
_diffrn_reflns_theta_min         2.086
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'CCD area detector'
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_reflns_number_gt                5188
_reflns_number_total             5586
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'Bruker APEX2 v2014.11-0'
_computing_data_reduction        'SAINT V8.38A (2016)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.473
_refine_diff_density_min         -0.527
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         5586
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0222
_refine_ls_R_factor_gt           0.0197
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0257P)²+2.8592P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0516
_refine_ls_wR_factor_ref         0.0531
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual

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 0.64588(2) 0.29716(2) 0.58960(2) 0.01315(5) Uani 1 1 d . . . . .
Cl1 Cl 0.51878(2) 0.35974(2) 0.61087(2) 0.02015(7) Uani 1 1 d . . . . .
P1 P 0.68832(2) 0.39209(2) 0.74800(2) 0.01331(7) Uani 1 1 d . . . . .
P2 P 0.60591(2) 0.38743(2) 0.43224(2) 0.01281(7) Uani 1 1 d . . . . .
P3 P 0.53633(2) 0.13448(2) 0.61055(2) 0.01232(7) Uani 1 1 d . . . . .
N1 N 0.71325(7) 0.35404(7) 0.66969(6) 0.0183(2) Uani 1 1 d . . . . .
N2 N 0.64552(6) 0.31435(6) 0.47644(6) 0.0145(2) Uani 1 1 d . . . . .
N3 N 0.61728(6) 0.18174(6) 0.63534(6) 0.0144(2) Uani 1 1 d . . . . .
N4 N 0.76210(6) 0.24340(6) 0.56682(6) 0.0133(2) Uani 1 1 d . . . . .
C1 C 0.82437(8) 0.27823(8) 0.61836(7) 0.0175(2) Uani 1 1 d . . . . .
H1a H 0.878809 0.280295 0.593270 0.021 Uiso 1 1 calc R . . . .
H1b H 0.829551 0.244803 0.663864 0.021 Uiso 1 1 calc R . . . .
C2 C 0.79725(8) 0.36160(8) 0.63997(8) 0.0188(3) Uani 1 1 d . . . . .
H2a H 0.834573 0.383985 0.678534 0.023 Uiso 1 1 calc R . . . .
H2b H 0.797848 0.397034 0.595591 0.023 Uiso 1 1 calc R . . . .
C3 C 0.77128(8) 0.39009(8) 0.81527(7) 0.0194(3) Uani 1 1 d . . . . .
H3a H 0.788857 0.334969 0.823431 0.029 Uiso 1 1 calc GR . . . .
H3b H 0.752275 0.412930 0.862829 0.029 Uiso 1 1 calc GR . . . .
H3c H 0.817819 0.421289 0.796145 0.029 Uiso 1 1 calc GR . . . .
C4 C 0.65457(9) 0.49399(8) 0.74463(8) 0.0218(3) Uani 1 1 d . . . . .
H4a H 0.698308 0.527089 0.723035 0.033 Uiso 1 1 calc GR . . . .
H4b H 0.642075 0.512450 0.795539 0.033 Uiso 1 1 calc GR . . . .
H4c H 0.604927 0.497943 0.713469 0.033 Uiso 1 1 calc GR . . . .
C5 C 0.60322(8) 0.33923(8) 0.78822(7) 0.0193(3) Uani 1 1 d . . . . .
H5a H 0.554800 0.344782 0.755718 0.029 Uiso 1 1 calc GR . . . .
H5b H 0.590786 0.361176 0.837901 0.029 Uiso 1 1 calc GR . . . .
H5c H 0.617490 0.282791 0.793060 0.029 Uiso 1 1 calc GR . . . .
C6 C 0.78350(8) 0.26237(8) 0.48775(7) 0.0163(2) Uani 1 1 d . . . . .
H6a H 0.823203 0.222706 0.468181 0.020 Uiso 1 1 calc R . . . .
H6b H 0.809414 0.315628 0.484917 0.020 Uiso 1 1 calc R . . . .
C7 C 0.70516(8) 0.26097(8) 0.44124(7) 0.0163(2) Uani 1 1 d . . . . .
H7a H 0.716974 0.278760 0.389378 0.020 Uiso 1 1 calc R . . . .
H7b H 0.682696 0.206233 0.439107 0.020 Uiso 1 1 calc R . . . .
C8 C 0.49797(8) 0.37300(8) 0.41171(8) 0.0209(3) Uani 1 1 d . . . . .
H8a H 0.491565 0.327783 0.377476 0.031 Uiso 1 1 calc GR . . . .
H8b H 0.475714 0.421100 0.388116 0.031 Uiso 1 1 calc GR . . . .
H8c H 0.468017 0.362278 0.458395 0.031 Uiso 1 1 calc GR . . . .
C9 C 0.65170(9) 0.40485(8) 0.34167(8) 0.0211(3) Uani 1 1 d . . . . .
H9a H 0.710644 0.416027 0.347804 0.032 Uiso 1 1 calc GR . . . .
H9b H 0.624752 0.450462 0.317743 0.032 Uiso 1 1 calc GR . . . .
H9c H 0.644640 0.357529 0.310178 0.032 Uiso 1 1 calc GR . . . .
C10 C 0.61539(8) 0.47970(7) 0.48127(8) 0.0174(2) Uani 1 1 d . . . . .
H10a H 0.592818 0.473947 0.531994 0.026 Uiso 1 1 calc GR . . . .
H10b H 0.584840 0.521121 0.454320 0.026 Uiso 1 1 calc GR . . . .
H10c H 0.673714 0.494657 0.484385 0.026 Uiso 1 1 calc GR . . . .
C11 C 0.75285(8) 0.15629(7) 0.57837(7) 0.0161(2) Uani 1 1 d . . . . .
H11a H 0.807536 0.132093 0.587853 0.019 Uiso 1 1 calc R . . . .
H11b H 0.729376 0.131594 0.532669 0.019 Uiso 1 1 calc R . . . .
C12 C 0.69611(7) 0.14091(8) 0.64500(7) 0.0166(2) Uani 1 1 d . . . . .
H12a H 0.686398 0.082996 0.650032 0.020 Uiso 1 1 calc R . . . .
H12b H 0.722992 0.159833 0.691586 0.020 Uiso 1 1 calc R . . . .
C13 C 0.44836(8) 0.16938(8) 0.66231(8) 0.0209(3) Uani 1 1 d . . . . .
H13a H 0.455621 0.157036 0.715652 0.031 Uiso 1 1 calc GR . . . .
H13b H 0.398474 0.143082 0.643620 0.031 Uiso 1 1 calc GR . . . .
H13c H 0.443000 0.227072 0.655893 0.031 Uiso 1 1 calc GR . . . .
C14 C 0.54095(8) 0.02873(7) 0.62531(7) 0.0168(2) Uani 1 1 d . . . . .
H14a H 0.583678 0.005730 0.593017 0.025 Uiso 1 1 calc GR . . . .
H14b H 0.487447 0.004948 0.612992 0.025 Uiso 1 1 calc GR . . . .
H14c H 0.554252 0.017864 0.677971 0.025 Uiso 1 1 calc GR . . . .
C15 C 0.50949(8) 0.14592(8) 0.51340(7) 0.0184(3) Uani 1 1 d . . . . .
H15a H 0.505942 0.202666 0.501137 0.028 Uiso 1 1 calc GR . . . .
H15b H 0.456068 0.120538 0.503943 0.028 Uiso 1 1 calc GR . . . .
H15c H 0.551804 0.120795 0.482078 0.028 Uiso 1 1 calc GR . . . .
Cl2 Cl 0.83446(2) 0.49114(2) 0.45202(2) 0.01875(7) Uani 1 1 d . . . . .


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 Cl1 2.3443(3) . ?
Cu1 N1 2.0357(11) . ?
Cu1 N2 2.0371(11) . ?
Cu1 N3 2.1544(11) . ?
Cu1 N4 2.1287(10) . ?
P1 N1 1.5872(11) . ?
P1 C3 1.8021(13) . ?
P1 C4 1.7987(13) . ?
P1 C5 1.7907(13) . ?
P2 N2 1.5941(11) . ?
P2 C8 1.8041(13) . ?
P2 C9 1.8004(14) . ?
P2 C10 1.7864(13) . ?
P3 N3 1.5963(11) . ?
P3 C13 1.7969(13) . ?
P3 C14 1.7980(13) . ?
P3 C15 1.7955(13) . ?
N1 C2 1.4667(16) . ?
N2 C7 1.4606(16) . ?
N3 C12 1.4608(15) . ?
N4 C1 1.4852(16) . ?
N4 C6 1.4857(15) . ?
N4 C11 1.4858(16) . ?
C1 C2 1.5179(18) . ?
C6 C7 1.5168(17) . ?
C11 C12 1.5241(18) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 Cl1 98.49(3) . . ?
N1 Cu1 N2 128.98(5) . . ?
N1 Cu1 N3 105.84(4) . . ?
N1 Cu1 N4 81.84(4) . . ?
N2 Cu1 Cl1 95.39(3) . . ?
N2 Cu1 N3 120.10(4) . . ?
N2 Cu1 N4 82.76(4) . . ?
N3 Cu1 Cl1 98.83(3) . . ?
N4 Cu1 Cl1 177.81(3) . . ?
N4 Cu1 N3 83.14(4) . . ?
N1 P1 C3 112.78(6) . . ?
N1 P1 C4 115.57(7) . . ?
N1 P1 C5 110.39(6) . . ?
C4 P1 C3 105.49(7) . . ?
C5 P1 C3 107.43(6) . . ?
C5 P1 C4 104.55(7) . . ?
N2 P2 C8 112.79(6) . . ?
N2 P2 C9 113.70(6) . . ?
N2 P2 C10 113.11(6) . . ?
C9 P2 C8 103.89(7) . . ?
C10 P2 C8 107.42(6) . . ?
C10 P2 C9 105.18(6) . . ?
N3 P3 C13 110.37(6) . . ?
N3 P3 C14 114.64(6) . . ?
N3 P3 C15 114.38(6) . . ?
C13 P3 C14 106.30(6) . . ?
C15 P3 C13 105.52(7) . . ?
C15 P3 C14 104.89(6) . . ?
P1 N1 Cu1 131.98(6) . . ?
C2 N1 Cu1 106.59(8) . . ?
C2 N1 P1 121.28(9) . . ?
P2 N2 Cu1 126.83(6) . . ?
C7 N2 Cu1 109.64(8) . . ?
C7 N2 P2 121.85(9) . . ?
P3 N3 Cu1 121.35(6) . . ?
C12 N3 Cu1 106.21(7) . . ?
C12 N3 P3 121.22(9) . . ?
C1 N4 Cu1 108.45(7) . . ?
C1 N4 C6 110.07(10) . . ?
C1 N4 C11 111.80(10) . . ?
C6 N4 Cu1 107.25(7) . . ?
C6 N4 C11 111.49(10) . . ?
C11 N4 Cu1 107.60(7) . . ?
N4 C1 C2 108.88(10) . . ?
N1 C2 C1 106.30(10) . . ?
N4 C6 C7 108.62(10) . . ?
N2 C7 C6 108.07(10) . . ?
N4 C11 C12 109.62(10) . . ?
N3 C12 C11 110.89(10) . . ?
####################################################################### 
# 
# 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_3714
_database_code_depnum_ccdc_archive 'CCDC 2045441'
loop_
_audit_author_name
_audit_author_address
'Patrick Carroll'
;University of Pennsylvania
United States of America
;
_audit_update_record             
;
2020-11-19 deposited with the CCDC.	2021-01-25 downloaded from the CCDC.
;

# Crystallographer: Michael R. Gau

# Compound 1PMe2Ph

_audit_creation_date             2019-10-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_formula_moiety         'C30 H45 Cu N4 P3, B C24 F20'
_chemical_formula_sum            'C54 H45 B Cu F20 N4 P3'
_chemical_formula_weight         1297.20

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 1 21/n 1'
_space_group_name_Hall           '-P 2yn'

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                   12.8794(5)
_cell_length_b                   28.2479(10)
_cell_length_c                   15.6613(6)
_cell_angle_alpha                90
_cell_angle_beta                 110.7600(10)
_cell_angle_gamma                90
_cell_volume                     5327.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9126
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.462
_cell_measurement_theta_min      2.572
_exptl_absorpt_coefficient_mu    0.614
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2014/5'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_description       bar
_exptl_crystal_F_000             2624
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.12
_diffrn_reflns_av_R_equivalents  0.0756
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            130044
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.562
_diffrn_reflns_theta_min         2.572
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'CMOS area detector'
_diffrn_measurement_device_type  'Bruker D8QUEST'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_reflns_number_gt                9874
_reflns_number_total             12282
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (2016)'
_computing_data_collection       'Bruker APEX3 v2018.7-2'
_computing_data_reduction        'Bruker SAINT v8.38A'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 2012)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     754
_refine_ls_number_reflns         12282
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0456
_refine_ls_restrained_S_all      1.104
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0261P)²+7.5667P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0835
_refine_ls_wR_factor_ref         0.0897
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual

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 0.64550(2) 0.31819(2) 0.15820(2) 0.01028(7) Uani 1 1 d . . . . .
P1 P 0.42754(5) 0.38271(2) 0.11509(4) 0.01028(12) Uani 1 1 d . . . . .
P2 P 0.85172(5) 0.35593(2) 0.32444(4) 0.01124(12) Uani 1 1 d . . . . .
P3 P 0.72844(5) 0.30449(2) -0.01366(4) 0.01206(13) Uani 1 1 d . . . . .
N1 N 0.47627(16) 0.33073(7) 0.11821(13) 0.0115(4) Uani 1 1 d . . . . .
N2 N 0.74926(16) 0.32094(7) 0.29198(13) 0.0131(4) Uani 1 1 d . . . . .
N3 N 0.70344(16) 0.28128(7) 0.06906(13) 0.0119(4) Uani 1 1 d . . . . .
N4 N 0.60313(16) 0.24808(7) 0.19309(13) 0.0112(4) Uani 1 1 d . . . . .
C1 C 0.48180(19) 0.24660(8) 0.15720(17) 0.0139(5) Uani 1 1 d . . . . .
H1a H 0.455793 0.222727 0.191347 0.017 Uiso 1 1 calc R . . . .
H1b H 0.455563 0.236915 0.092248 0.017 Uiso 1 1 calc R . . . .
C2 C 0.43268(19) 0.29462(8) 0.16532(17) 0.0145(5) Uani 1 1 d . . . . .
H2a H 0.350708 0.293280 0.137381 0.017 Uiso 1 1 calc R . . . .
H2b H 0.452794 0.303155 0.230512 0.017 Uiso 1 1 calc R . . . .
C3 C 0.4888(2) 0.42157(8) 0.05598(17) 0.0171(5) Uani 1 1 d . . . . .
H3a H 0.568853 0.423837 0.089746 0.026 Uiso 1 1 calc GR . . . .
H3b H 0.455233 0.453058 0.051166 0.026 Uiso 1 1 calc GR . . . .
H3c H 0.475835 0.409110 -0.005336 0.026 Uiso 1 1 calc GR . . . .
C4 C 0.4501(2) 0.40916(9) 0.22502(16) 0.0178(5) Uani 1 1 d . . . . .
H4a H 0.411512 0.390571 0.257471 0.027 Uiso 1 1 calc GR . . . .
H4b H 0.421275 0.441599 0.216563 0.027 Uiso 1 1 calc GR . . . .
H4c H 0.529843 0.409682 0.260763 0.027 Uiso 1 1 calc GR . . . .
C5 C 0.27841(19) 0.38543(8) 0.05468(15) 0.0119(5) Uani 1 1 d . . . . .
C6 C 0.2135(2) 0.42251(8) 0.06707(17) 0.0165(5) Uani 1 1 d . . . . .
H6 H 0.247045 0.447050 0.109337 0.020 Uiso 1 1 calc R . . . .
C7 C 0.1004(2) 0.42369(9) 0.01799(17) 0.0198(5) Uani 1 1 d . . . . .
H7 H 0.056907 0.449199 0.026372 0.024 Uiso 1 1 calc R . . . .
C8 C 0.0505(2) 0.38797(9) -0.04309(17) 0.0182(5) Uani 1 1 d . . . . .
H8 H -0.027038 0.388991 -0.076777 0.022 Uiso 1 1 calc R . . . .
C9 C 0.1139(2) 0.35065(9) -0.05502(17) 0.0193(5) Uani 1 1 d . . . . .
H9 H 0.079551 0.325801 -0.096238 0.023 Uiso 1 1 calc R . . . .
C10 C 0.2273(2) 0.34950(9) -0.00694(16) 0.0152(5) Uani 1 1 d . . . . .
H10 H 0.270444 0.324054 -0.016035 0.018 Uiso 1 1 calc R . . . .
C11 C 0.6506(2) 0.24650(9) 0.29311(16) 0.0151(5) Uani 1 1 d . . . . .
H11a H 0.662190 0.213068 0.313224 0.018 Uiso 1 1 calc R . . . .
H11b H 0.597227 0.260670 0.318285 0.018 Uiso 1 1 calc R . . . .
C12 C 0.7608(2) 0.27293(9) 0.33115(16) 0.0169(5) Uani 1 1 d . . . . .
H12a H 0.784298 0.275022 0.398458 0.020 Uiso 1 1 calc R . . . .
H12b H 0.818615 0.255356 0.316125 0.020 Uiso 1 1 calc R . . . .
C13 C 0.8034(2) 0.41481(9) 0.28981(17) 0.0180(5) Uani 1 1 d . . . . .
H13a H 0.768995 0.416063 0.223118 0.027 Uiso 1 1 calc GR . . . .
H13b H 0.866137 0.436862 0.310205 0.027 Uiso 1 1 calc GR . . . .
H13c H 0.748525 0.423729 0.317164 0.027 Uiso 1 1 calc GR . . . .
C14 C 0.9222(2) 0.35770(9) 0.44644(16) 0.0175(5) Uani 1 1 d . . . . .
H14a H 0.868531 0.364704 0.476102 0.026 Uiso 1 1 calc GR . . . .
H14b H 0.979328 0.382398 0.461881 0.026 Uiso 1 1 calc GR . . . .
H14c H 0.957071 0.326962 0.467678 0.026 Uiso 1 1 calc GR . . . .
C15 C 0.96122(19) 0.34384(8) 0.27961(15) 0.0127(5) Uani 1 1 d . . . . .
C16 C 0.9589(2) 0.30131(8) 0.23378(16) 0.0154(5) Uani 1 1 d . . . . .
H16 H 0.899857 0.279573 0.225667 0.018 Uiso 1 1 calc R . . . .
C17 C 1.0422(2) 0.29049(9) 0.19989(17) 0.0171(5) Uani 1 1 d . . . . .
H17 H 1.040696 0.261153 0.169839 0.020 Uiso 1 1 calc R . . . .
C18 C 1.1273(2) 0.32237(9) 0.20980(18) 0.0193(5) Uani 1 1 d . . . . .
H18 H 1.183594 0.315100 0.185794 0.023 Uiso 1 1 calc R . . . .
C19 C 1.1304(2) 0.36486(9) 0.25471(19) 0.0228(6) Uani 1 1 d . . . . .
H19 H 1.188835 0.386721 0.261525 0.027 Uiso 1 1 calc R . . . .
C20 C 1.0481(2) 0.37558(9) 0.28984(17) 0.0183(5) Uani 1 1 d . . . . .
H20 H 1.050882 0.404667 0.321022 0.022 Uiso 1 1 calc R . . . .
C21 C 0.6553(2) 0.21498(8) 0.14824(16) 0.0134(5) Uani 1 1 d . . . . .
H21a H 0.616258 0.184169 0.139311 0.016 Uiso 1 1 calc R . . . .
H21b H 0.733532 0.209697 0.187971 0.016 Uiso 1 1 calc R . . . .
C22 C 0.6515(2) 0.23398(8) 0.05620(17) 0.0149(5) Uani 1 1 d . . . . .
H22a H 0.691836 0.212233 0.029252 0.018 Uiso 1 1 calc R . . . .
H22b H 0.573532 0.236113 0.013893 0.018 Uiso 1 1 calc R . . . .
C23 C 0.8050(2) 0.35809(9) 0.02467(18) 0.0198(5) Uani 1 1 d . . . . .
H23a H 0.766063 0.378096 0.054718 0.030 Uiso 1 1 calc GR . . . .
H23b H 0.811743 0.375017 -0.027763 0.030 Uiso 1 1 calc GR . . . .
H23c H 0.879254 0.350500 0.068015 0.030 Uiso 1 1 calc GR . . . .
C24 C 0.8096(2) 0.26818(11) -0.06199(19) 0.0273(6) Uani 1 1 d . . . . .
H24a H 0.877246 0.257529 -0.013223 0.041 Uiso 1 1 calc GR . . . .
H24b H 0.829824 0.286755 -0.106625 0.041 Uiso 1 1 calc GR . . . .
H24c H 0.765813 0.240608 -0.092260 0.041 Uiso 1 1 calc GR . . . .
C25 C 0.60585(19) 0.32126(8) -0.10969(15) 0.0121(5) Uani 1 1 d . . . . .
C26 C 0.50601(19) 0.32676(8) -0.09431(16) 0.0139(5) Uani 1 1 d . . . . .
H26 H 0.502533 0.319906 -0.036000 0.017 Uiso 1 1 calc R . . . .
C27 C 0.4119(2) 0.34232(9) -0.16475(17) 0.0171(5) Uani 1 1 d . . . . .
H27 H 0.344261 0.346608 -0.154201 0.021 Uiso 1 1 calc R . . . .
C28 C 0.4162(2) 0.35160(8) -0.25023(17) 0.0177(5) Uani 1 1 d . . . . .
H28 H 0.351671 0.362383 -0.297970 0.021 Uiso 1 1 calc R . . . .
C29 C 0.5140(2) 0.34526(9) -0.26646(16) 0.0182(5) Uani 1 1 d . . . . .
H29 H 0.516421 0.351112 -0.325467 0.022 Uiso 1 1 calc R . . . .
C30 C 0.6086(2) 0.33033(9) -0.19625(16) 0.0171(5) Uani 1 1 d . . . . .
H30 H 0.675955 0.326234 -0.207306 0.021 Uiso 1 1 calc R . . . .
F1 F 0.97066(11) 0.38542(5) 0.66605(9) 0.0149(3) Uani 1 1 d . . . . .
F2 F 1.18183(11) 0.40049(5) 0.76082(10) 0.0220(3) Uani 1 1 d . . . . .
F3 F 1.24844(11) 0.47798(6) 0.87078(10) 0.0261(4) Uani 1 1 d . . . . .
F4 F 1.09326(12) 0.54048(5) 0.88284(10) 0.0229(3) Uani 1 1 d . . . . .
F5 F 0.87805(11) 0.52638(5) 0.78743(9) 0.0142(3) Uani 1 1 d . . . . .
F6 F 0.82702(10) 0.44848(5) 0.87006(9) 0.0144(3) Uani 1 1 d . . . . .
F7 F 0.67799(11) 0.45604(5) 0.94962(9) 0.0183(3) Uani 1 1 d . . . . .
F8 F 0.45834(11) 0.46733(5) 0.84901(10) 0.0192(3) Uani 1 1 d . . . . .
F9 F 0.39262(11) 0.47293(6) 0.66440(10) 0.0230(3) Uani 1 1 d . . . . .
F10 F 0.54001(11) 0.46531(5) 0.58082(9) 0.0169(3) Uani 1 1 d . . . . .
F11 F 0.82489(11) 0.36228(5) 0.75275(9) 0.0134(3) Uani 1 1 d . . . . .
F12 F 0.74898(12) 0.27711(5) 0.68761(10) 0.0171(3) Uani 1 1 d . . . . .
F13 F 0.61559(13) 0.26634(5) 0.50905(10) 0.0241(3) Uani 1 1 d . . . . .
F14 F 0.56035(13) 0.34355(5) 0.39830(9) 0.0241(3) Uani 1 1 d . . . . .
F15 F 0.63851(11) 0.42855(5) 0.45944(9) 0.0166(3) Uani 1 1 d . . . . .
F16 F 0.66052(12) 0.54991(5) 0.64345(10) 0.0186(3) Uani 1 1 d . . . . .
F17 F 0.67786(13) 0.61974(5) 0.53691(11) 0.0277(4) Uani 1 1 d . . . . .
F18 F 0.80011(13) 0.60951(5) 0.42738(10) 0.0260(4) Uani 1 1 d . . . . .
F19 F 0.89268(12) 0.52370(5) 0.41758(10) 0.0227(3) Uani 1 1 d . . . . .
F20 F 0.87301(11) 0.45192(5) 0.52129(9) 0.0153(3) Uani 1 1 d . . . . .
C31 C 0.91047(18) 0.45457(8) 0.72333(14) 0.0084(4) Uani 1 1 d . . . . .
C32 C 0.99397(19) 0.42451(8) 0.71942(15) 0.0112(5) Uani 1 1 d . . . . .
C33 C 1.10622(19) 0.43167(9) 0.76788(16) 0.0141(5) Uani 1 1 d . . . . .
C34 C 1.14061(19) 0.47065(9) 0.82300(16) 0.0156(5) Uani 1 1 d . . . . .
C35 C 1.06187(19) 0.50203(8) 0.82927(16) 0.0138(5) Uani 1 1 d . . . . .
C36 C 0.95107(18) 0.49351(8) 0.77970(15) 0.0105(4) Uani 1 1 d . . . . .
C37 C 0.69299(18) 0.45782(7) 0.72001(15) 0.0086(4) Uani 1 1 d . . . . .
C38 C 0.72011(18) 0.45478(8) 0.81356(15) 0.0103(4) Uani 1 1 d . . . . .
C39 C 0.64420(19) 0.45802(8) 0.85790(15) 0.0115(5) Uani 1 1 d . . . . .
C40 C 0.53345(19) 0.46370(8) 0.80772(16) 0.0121(5) Uani 1 1 d . . . . .
C41 C 0.50076(18) 0.46660(8) 0.71386(17) 0.0136(5) Uani 1 1 d . . . . .
C42 C 0.57888(19) 0.46311(8) 0.67308(15) 0.0115(5) Uani 1 1 d . . . . .
C43 C 0.73746(18) 0.40038(8) 0.61014(15) 0.0097(4) Uani 1 1 d . . . . .
C44 C 0.76062(18) 0.35959(8) 0.66264(15) 0.0102(4) Uani 1 1 d . . . . .
C45 C 0.72274(19) 0.31490(8) 0.63136(16) 0.0129(5) Uani 1 1 d . . . . .
C46 C 0.6551(2) 0.30931(8) 0.54130(17) 0.0160(5) Uani 1 1 d . . . . .
C47 C 0.6280(2) 0.34845(9) 0.48545(16) 0.0157(5) Uani 1 1 d . . . . .
C48 C 0.66920(19) 0.39253(8) 0.52005(15) 0.0122(5) Uani 1 1 d . . . . .
C49 C 0.76621(18) 0.49640(8) 0.58857(15) 0.0100(4) Uani 1 1 d . . . . .
C50 C 0.71867(19) 0.54053(8) 0.58820(16) 0.0130(5) Uani 1 1 d . . . . .
C51 C 0.7277(2) 0.57810(8) 0.53448(17) 0.0169(5) Uani 1 1 d . . . . .
C52 C 0.7888(2) 0.57306(9) 0.47869(16) 0.0175(5) Uani 1 1 d . . . . .
C53 C 0.83667(19) 0.52991(9) 0.47481(15) 0.0147(5) Uani 1 1 d . . . . .
C54 C 0.82422(19) 0.49346(8) 0.52856(15) 0.0115(5) Uani 1 1 d . . . . .
B1 B 0.7767(2) 0.45219(9) 0.66078(17) 0.0085(5) Uani 1 1 d . . . . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 2.0738(19) . ?
Cu1 N2 2.0486(19) . ?
Cu1 N3 2.0814(19) . ?
Cu1 N4 2.1749(19) . ?
P1 N1 1.5906(19) . ?
P1 C3 1.790(2) . ?
P1 C4 1.803(2) . ?
P1 C5 1.817(2) . ?
P2 N2 1.582(2) . ?
P2 C13 1.791(2) . ?
P2 C14 1.802(2) . ?
P2 C15 1.817(2) . ?
P3 N3 1.5835(19) . ?
P3 C23 1.791(3) . ?
P3 C24 1.811(3) . ?
P3 C25 1.815(2) . ?
N1 C2 1.481(3) . ?
N2 C12 1.474(3) . ?
N3 C22 1.476(3) . ?
N4 C1 1.462(3) . ?
N4 C11 1.466(3) . ?
N4 C21 1.468(3) . ?
C1 C2 1.521(3) . ?
C5 C6 1.396(3) . ?
C5 C10 1.395(3) . ?
C6 C7 1.386(4) . ?
C7 C8 1.382(4) . ?
C8 C9 1.386(4) . ?
C9 C10 1.386(3) . ?
C11 C12 1.526(3) . ?
C15 C16 1.394(3) . ?
C15 C20 1.398(3) . ?
C16 C17 1.389(3) . ?
C17 C18 1.385(4) . ?
C18 C19 1.385(4) . ?
C19 C20 1.390(4) . ?
C21 C22 1.523(3) . ?
C25 C26 1.398(3) . ?
C25 C30 1.392(3) . ?
C26 C27 1.390(3) . ?
C27 C28 1.385(4) . ?
C28 C29 1.382(4) . ?
C29 C30 1.386(3) . ?
F1 C32 1.353(3) . ?
F2 C33 1.346(3) . ?
F3 C34 1.340(3) . ?
F4 C35 1.344(3) . ?
F5 C36 1.357(3) . ?
F6 C38 1.359(3) . ?
F7 C39 1.346(3) . ?
F8 C40 1.345(3) . ?
F9 C41 1.344(3) . ?
F10 C42 1.353(3) . ?
F11 C44 1.362(3) . ?
F12 C45 1.349(3) . ?
F13 C46 1.343(3) . ?
F14 C47 1.341(3) . ?
F15 C48 1.351(3) . ?
F16 C50 1.356(3) . ?
F17 C51 1.347(3) . ?
F18 C52 1.345(3) . ?
F19 C53 1.347(3) . ?
F20 C54 1.355(3) . ?
C31 C32 1.389(3) . ?
C31 C36 1.391(3) . ?
C31 B1 1.655(3) . ?
C32 C33 1.389(3) . ?
C33 C34 1.372(3) . ?
C34 C35 1.376(3) . ?
C35 C36 1.383(3) . ?
C37 C38 1.383(3) . ?
C37 C42 1.399(3) . ?
C37 B1 1.660(3) . ?
C38 C39 1.388(3) . ?
C39 C40 1.372(3) . ?
C40 C41 1.381(3) . ?
C41 C42 1.373(3) . ?
C43 C44 1.385(3) . ?
C43 C48 1.390(3) . ?
C43 B1 1.656(3) . ?
C44 C45 1.379(3) . ?
C45 C46 1.379(3) . ?
C46 C47 1.376(4) . ?
C47 C48 1.386(3) . ?
C49 C50 1.388(3) . ?
C49 C54 1.395(3) . ?
C49 B1 1.658(3) . ?
C50 C51 1.385(3) . ?
C51 C52 1.375(4) . ?
C52 C53 1.377(4) . ?
C53 C54 1.375(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N3 118.12(8) . . ?
N1 Cu1 N4 84.31(7) . . ?
N2 Cu1 N1 122.49(8) . . ?
N2 Cu1 N3 116.49(8) . . ?
N2 Cu1 N4 84.74(7) . . ?
N3 Cu1 N4 83.90(7) . . ?
N1 P1 C3 109.92(11) . . ?
N1 P1 C4 115.14(11) . . ?
N1 P1 C5 112.82(11) . . ?
C3 P1 C4 106.75(12) . . ?
C3 P1 C5 106.44(11) . . ?
C4 P1 C5 105.22(11) . . ?
N2 P2 C13 108.79(11) . . ?
N2 P2 C14 114.04(11) . . ?
N2 P2 C15 115.58(11) . . ?
C13 P2 C14 106.60(12) . . ?
C13 P2 C15 106.97(12) . . ?
C14 P2 C15 104.28(11) . . ?
N3 P3 C23 108.88(11) . . ?
N3 P3 C24 114.98(12) . . ?
N3 P3 C25 114.61(11) . . ?
C23 P3 C24 106.73(14) . . ?
C23 P3 C25 105.73(11) . . ?
C24 P3 C25 105.25(12) . . ?
P1 N1 Cu1 121.86(11) . . ?
C2 N1 Cu1 105.98(14) . . ?
C2 N1 P1 115.85(15) . . ?
P2 N2 Cu1 121.33(11) . . ?
C12 N2 Cu1 108.89(14) . . ?
C12 N2 P2 119.44(16) . . ?
P3 N3 Cu1 124.50(11) . . ?
C22 N3 Cu1 107.00(14) . . ?
C22 N3 P3 118.49(16) . . ?
C1 N4 Cu1 104.99(13) . . ?
C1 N4 C11 113.19(18) . . ?
C1 N4 C21 113.97(19) . . ?
C11 N4 Cu1 104.44(14) . . ?
C11 N4 C21 113.80(18) . . ?
C21 N4 Cu1 105.17(13) . . ?
N4 C1 C2 111.22(19) . . ?
N1 C2 C1 109.28(19) . . ?
C6 C5 P1 122.27(19) . . ?
C10 C5 P1 118.84(17) . . ?
C10 C5 C6 118.9(2) . . ?
C7 C6 C5 120.3(2) . . ?
C8 C7 C6 120.4(2) . . ?
C7 C8 C9 119.8(2) . . ?
C10 C9 C8 120.1(2) . . ?
C9 C10 C5 120.5(2) . . ?
N4 C11 C12 112.34(19) . . ?
N2 C12 C11 110.17(19) . . ?
C16 C15 P2 118.88(18) . . ?
C16 C15 C20 118.8(2) . . ?
C20 C15 P2 122.30(18) . . ?
C17 C16 C15 120.5(2) . . ?
C18 C17 C16 120.1(2) . . ?
C19 C18 C17 120.0(2) . . ?
C18 C19 C20 120.1(2) . . ?
C19 C20 C15 120.4(2) . . ?
N4 C21 C22 111.23(18) . . ?
N3 C22 C21 109.21(19) . . ?
C26 C25 P3 117.98(17) . . ?
C30 C25 P3 122.67(18) . . ?
C30 C25 C26 119.3(2) . . ?
C27 C26 C25 119.7(2) . . ?
C28 C27 C26 120.3(2) . . ?
C29 C28 C27 120.3(2) . . ?
C28 C29 C30 119.7(2) . . ?
C29 C30 C25 120.7(2) . . ?
C32 C31 C36 112.9(2) . . ?
C32 C31 B1 127.6(2) . . ?
C36 C31 B1 119.09(19) . . ?
F1 C32 C31 121.4(2) . . ?
F1 C32 C33 114.6(2) . . ?
C31 C32 C33 124.0(2) . . ?
F2 C33 C32 120.2(2) . . ?
F2 C33 C34 119.7(2) . . ?
C34 C33 C32 120.1(2) . . ?
F3 C34 C33 121.0(2) . . ?
F3 C34 C35 120.3(2) . . ?
C33 C34 C35 118.7(2) . . ?
F4 C35 C34 119.9(2) . . ?
F4 C35 C36 120.9(2) . . ?
C34 C35 C36 119.2(2) . . ?
F5 C36 C31 118.75(19) . . ?
F5 C36 C35 116.1(2) . . ?
C35 C36 C31 125.1(2) . . ?
C38 C37 C42 112.8(2) . . ?
C38 C37 B1 128.01(19) . . ?
C42 C37 B1 119.07(19) . . ?
F6 C38 C37 120.99(19) . . ?
F6 C38 C39 114.43(19) . . ?
C37 C38 C39 124.6(2) . . ?
F7 C39 C38 120.8(2) . . ?
F7 C39 C40 119.6(2) . . ?
C40 C39 C38 119.6(2) . . ?
F8 C40 C39 120.8(2) . . ?
F8 C40 C41 120.5(2) . . ?
C39 C40 C41 118.7(2) . . ?
F9 C41 C40 118.9(2) . . ?
F9 C41 C42 121.5(2) . . ?
C42 C41 C40 119.6(2) . . ?
F10 C42 C37 119.2(2) . . ?
F10 C42 C41 116.0(2) . . ?
C41 C42 C37 124.7(2) . . ?
C44 C43 C48 113.3(2) . . ?
C44 C43 B1 119.07(19) . . ?
C48 C43 B1 127.1(2) . . ?
F11 C44 C43 119.51(19) . . ?
F11 C44 C45 115.33(19) . . ?
C45 C44 C43 125.2(2) . . ?
F12 C45 C44 121.2(2) . . ?
F12 C45 C46 119.9(2) . . ?
C44 C45 C46 118.9(2) . . ?
F13 C46 C45 120.4(2) . . ?
F13 C46 C47 120.7(2) . . ?
C47 C46 C45 118.9(2) . . ?
F14 C47 C46 119.4(2) . . ?
F14 C47 C48 120.7(2) . . ?
C46 C47 C48 119.9(2) . . ?
F15 C48 C43 121.0(2) . . ?
F15 C48 C47 115.2(2) . . ?
C47 C48 C43 123.8(2) . . ?
C50 C49 C54 113.0(2) . . ?
C50 C49 B1 127.5(2) . . ?
C54 C49 B1 118.78(19) . . ?
F16 C50 C49 121.0(2) . . ?
F16 C50 C51 115.0(2) . . ?
C51 C50 C49 124.0(2) . . ?
F17 C51 C50 120.6(2) . . ?
F17 C51 C52 119.6(2) . . ?
C52 C51 C50 119.8(2) . . ?
F18 C52 C51 120.5(2) . . ?
F18 C52 C53 120.4(2) . . ?
C51 C52 C53 119.0(2) . . ?
F19 C53 C52 119.9(2) . . ?
F19 C53 C54 121.1(2) . . ?
C54 C53 C52 119.0(2) . . ?
F20 C54 C49 118.9(2) . . ?
F20 C54 C53 116.0(2) . . ?
C53 C54 C49 125.1(2) . . ?
C31 B1 C37 114.30(18) . . ?
C31 B1 C43 113.34(18) . . ?
C31 B1 C49 100.89(17) . . ?
C43 B1 C37 101.79(17) . . ?
C43 B1 C49 113.69(18) . . ?
C49 B1 C37 113.41(18) . . ?
####################################################################### 
# 
# 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_3523
_database_code_depnum_ccdc_archive 'CCDC 2045442'
loop_
_audit_author_name
_audit_author_address
'Patrick Carroll'
;University of Pennsylvania
United States of America
;
_audit_update_record             
;
2020-11-19 deposited with the CCDC.	2021-01-25 downloaded from the CCDC.
;

# Crystalllographer: Patrick J. Carroll

# Compound 1PMe3

_audit_creation_date             2018-09-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_formula_moiety         'C15 H39 Cu N4 P3, B C24 F20'
_chemical_formula_sum            'C39 H39 B Cu F20 N4 P3'
_chemical_formula_weight         1111.00

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.4430(19)
_cell_length_b                   14.253(2)
_cell_length_c                   14.599(2)
_cell_angle_alpha                93.503(7)
_cell_angle_beta                 105.397(6)
_cell_angle_gamma                107.916(6)
_cell_volume                     2534.8(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9993
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.51
_shelx_estimated_absorpt_T_max   0.951
_shelx_estimated_absorpt_T_min   0.900
_exptl_absorpt_coefficient_mu    0.631
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6379
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2014/4'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            43606
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.534
_diffrn_reflns_theta_min         1.465
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'CCD area detector'
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_reflns_number_gt                8941
_reflns_number_total             11597
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT v8.34A'
_computing_data_collection       'Bruker APEX2 v2014.11-0'
_computing_data_reduction        'Bruker SAINT v8.34A'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_refine_diff_density_max         0.548
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         11597
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0367
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0444P)²+1.4303P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0873
_refine_ls_wR_factor_ref         0.0964
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_refine_special_details          
;
The data were corrected for the presence of disordered solvent using the
program SQUEEZE.
;

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 0.53132(2) 0.66456(2) 0.73268(2) 0.02104(7) Uani 1 1 d . . . . .
P1 P 0.79869(4) 0.76024(5) 0.81006(4) 0.02885(13) Uani 1 1 d . . . . .
P2 P 0.47288(5) 0.83781(4) 0.82778(4) 0.02744(12) Uani 1 1 d . . . . .
P3 P 0.36403(5) 0.56887(4) 0.53261(4) 0.02742(12) Uani 1 1 d . . . . .
N1 N 0.68567(14) 0.68732(14) 0.81492(13) 0.0278(4) Uani 1 1 d . . . . .
N2 N 0.42851(14) 0.72429(13) 0.78010(13) 0.0270(4) Uani 1 1 d . . . . .
N3 N 0.45433(14) 0.55132(12) 0.61777(12) 0.0241(4) Uani 1 1 d . . . . .
N4 N 0.48390(15) 0.54706(13) 0.81916(13) 0.0279(4) Uani 1 1 d . . . . .
C1 C 0.5881(2) 0.53630(17) 0.87035(16) 0.0354(5) Uani 1 1 d . . . . .
H1a H 0.606109 0.490697 0.828532 0.047 Uiso 1 1 calc R . . . .
H1b H 0.580866 0.506001 0.928523 0.047 Uiso 1 1 calc R . . . .
C2 C 0.68089(19) 0.63602(18) 0.89971(16) 0.0337(5) Uani 1 1 d . . . . .
H2a H 0.669015 0.678301 0.949301 0.045 Uiso 1 1 calc R . . . .
H2b H 0.751326 0.625122 0.927648 0.045 Uiso 1 1 calc R . . . .
C3 C 0.77547(19) 0.80422(18) 0.69680(17) 0.0336(5) Uani 1 1 d . . . . .
H3a H 0.729877 0.747925 0.645508 0.050 Uiso 1 1 calc GR . . . .
H3b H 0.845827 0.835656 0.684988 0.050 Uiso 1 1 calc GR . . . .
H3c H 0.737969 0.853179 0.697819 0.050 Uiso 1 1 calc GR . . . .
C4 C 0.8644(2) 0.8688(2) 0.9028(2) 0.0513(7) Uani 1 1 d . . . . .
H4a H 0.817224 0.909907 0.897656 0.077 Uiso 1 1 calc GR . . . .
H4b H 0.934760 0.907901 0.894847 0.077 Uiso 1 1 calc GR . . . .
H4c H 0.876865 0.847342 0.966151 0.077 Uiso 1 1 calc GR . . . .
C5 C 0.9040(2) 0.7048(2) 0.8169(2) 0.0489(7) Uani 1 1 d . . . . .
H5a H 0.920490 0.680242 0.878513 0.073 Uiso 1 1 calc GR . . . .
H5b H 0.970265 0.755006 0.811940 0.073 Uiso 1 1 calc GR . . . .
H5c H 0.878245 0.649074 0.764081 0.073 Uiso 1 1 calc GR . . . .
C6 C 0.4320(2) 0.58849(17) 0.88042(16) 0.0340(5) Uani 1 1 d . . . . .
H6a H 0.489275 0.632008 0.937859 0.045 Uiso 1 1 calc R . . . .
H6b H 0.383135 0.533351 0.902555 0.045 Uiso 1 1 calc R . . . .
C7 C 0.36596(18) 0.64857(18) 0.82671(17) 0.0348(5) Uani 1 1 d . . . . .
H7a H 0.300510 0.602293 0.777093 0.046 Uiso 1 1 calc R . . . .
H7b H 0.340277 0.682177 0.872470 0.046 Uiso 1 1 calc R . . . .
C8 C 0.5350(2) 0.91164(17) 0.75001(17) 0.0378(6) Uani 1 1 d . . . . .
H8a H 0.594841 0.890328 0.740681 0.057 Uiso 1 1 calc GR . . . .
H8b H 0.564174 0.982141 0.779047 0.057 Uiso 1 1 calc GR . . . .
H8c H 0.480143 0.902888 0.687711 0.057 Uiso 1 1 calc GR . . . .
C9 C 0.3703(2) 0.8872(2) 0.84631(19) 0.0472(7) Uani 1 1 d . . . . .
H9a H 0.314267 0.878724 0.784770 0.071 Uiso 1 1 calc GR . . . .
H9b H 0.404562 0.958275 0.872940 0.071 Uiso 1 1 calc GR . . . .
H9c H 0.336115 0.851310 0.891325 0.071 Uiso 1 1 calc GR . . . .
C10 C 0.5754(2) 0.86947(17) 0.94369(16) 0.0345(5) Uani 1 1 d . . . . .
H10a H 0.543594 0.835121 0.990638 0.052 Uiso 1 1 calc GR . . . .
H10b H 0.601228 0.941778 0.964451 0.052 Uiso 1 1 calc GR . . . .
H10c H 0.637178 0.848710 0.938969 0.052 Uiso 1 1 calc GR . . . .
C11 C 0.4078(2) 0.45889(16) 0.74894(16) 0.0337(5) Uani 1 1 d . . . . .
H11a H 0.332186 0.460533 0.735299 0.045 Uiso 1 1 calc R . . . .
H11b H 0.409822 0.397571 0.776623 0.045 Uiso 1 1 calc R . . . .
C12 C 0.43803(19) 0.45612(16) 0.65518(16) 0.0304(5) Uani 1 1 d . . . . .
H12a H 0.506150 0.439490 0.666396 0.040 Uiso 1 1 calc R . . . .
H12b H 0.379075 0.402660 0.606269 0.040 Uiso 1 1 calc R . . . .
C13 C 0.2449(2) 0.5828(2) 0.55873(19) 0.0443(6) Uani 1 1 d . . . . .
H13a H 0.204712 0.521237 0.577955 0.066 Uiso 1 1 calc GR . . . .
H13b H 0.197350 0.596302 0.501253 0.066 Uiso 1 1 calc GR . . . .
H13c H 0.268081 0.638531 0.611171 0.066 Uiso 1 1 calc GR . . . .
C14 C 0.4291(2) 0.68449(17) 0.49692(17) 0.0380(6) Uani 1 1 d . . . . .
H14a H 0.458943 0.737909 0.552381 0.057 Uiso 1 1 calc GR . . . .
H14b H 0.375345 0.700286 0.446058 0.057 Uiso 1 1 calc GR . . . .
H14c H 0.488701 0.678495 0.472824 0.057 Uiso 1 1 calc GR . . . .
C15 C 0.3090(2) 0.47366(17) 0.42816(16) 0.0345(5) Uani 1 1 d . . . . .
H15a H 0.369305 0.460543 0.410159 0.052 Uiso 1 1 calc GR . . . .
H15b H 0.265529 0.496337 0.374706 0.052 Uiso 1 1 calc GR . . . .
H15c H 0.262385 0.412293 0.442783 0.052 Uiso 1 1 calc GR . . . .
B1 B 0.03292(18) 0.72128(16) 0.24742(16) 0.0209(4) Uani 1 1 d . . . . .
C16 C -0.02344(16) 0.60063(14) 0.20656(14) 0.0211(4) Uani 1 1 d . . . . .
C17 C -0.06242(16) 0.56944(15) 0.10740(15) 0.0230(4) Uani 1 1 d . . . . .
C18 C -0.10752(16) 0.47158(16) 0.06343(15) 0.0261(4) Uani 1 1 d . . . . .
C19 C -0.11516(17) 0.39678(15) 0.11990(16) 0.0280(5) Uani 1 1 d . . . . .
C20 C -0.07679(17) 0.42260(15) 0.21807(16) 0.0268(4) Uani 1 1 d . . . . .
C21 C -0.03109(17) 0.52208(15) 0.25910(15) 0.0241(4) Uani 1 1 d . . . . .
C22 C -0.05260(16) 0.78380(14) 0.21153(14) 0.0206(4) Uani 1 1 d . . . . .
C23 C -0.01377(17) 0.88768(15) 0.23290(14) 0.0245(4) Uani 1 1 d . . . . .
C24 C -0.07912(18) 0.94653(15) 0.21431(15) 0.0273(4) Uani 1 1 d . . . . .
C25 C -0.19033(18) 0.90215(16) 0.17474(15) 0.0279(5) Uani 1 1 d . . . . .
C26 C -0.23391(17) 0.80014(16) 0.15386(14) 0.0249(4) Uani 1 1 d . . . . .
C27 C -0.16522(16) 0.74361(14) 0.17172(14) 0.0222(4) Uani 1 1 d . . . . .
C28 C 0.06495(17) 0.74726(15) 0.36638(14) 0.0234(4) Uani 1 1 d . . . . .
C29 C 0.16582(18) 0.80455(16) 0.42994(15) 0.0281(5) Uani 1 1 d . . . . .
C30 C 0.1843(2) 0.83002(17) 0.52829(16) 0.0331(5) Uani 1 1 d . . . . .
C31 C 0.0994(2) 0.80016(17) 0.56667(15) 0.0332(5) Uani 1 1 d . . . . .
C32 C -0.0026(2) 0.74385(17) 0.50751(16) 0.0319(5) Uani 1 1 d . . . . .
C33 C -0.01737(18) 0.71934(15) 0.41024(15) 0.0260(4) Uani 1 1 d . . . . .
C34 C 0.14008(16) 0.75386(14) 0.20676(14) 0.0223(4) Uani 1 1 d . . . . .
C35 C 0.22169(17) 0.71168(15) 0.23794(15) 0.0252(4) Uani 1 1 d . . . . .
C36 C 0.31365(18) 0.72933(17) 0.20778(17) 0.0321(5) Uani 1 1 d . . . . .
C37 C 0.32780(18) 0.79172(18) 0.14120(18) 0.0360(5) Uani 1 1 d . . . . .
C38 C 0.24928(19) 0.83407(16) 0.10574(17) 0.0326(5) Uani 1 1 d . . . . .
C39 C 0.15767(17) 0.81385(15) 0.13745(15) 0.0258(4) Uani 1 1 d . . . . .
F1 F -0.05727(10) 0.63955(9) 0.04799(8) 0.0267(3) Uani 1 1 d . . . . .
F2 F -0.14487(11) 0.44778(10) -0.03320(9) 0.0356(3) Uani 1 1 d . . . . .
F3 F -0.15977(11) 0.30021(9) 0.07937(10) 0.0385(3) Uani 1 1 d . . . . .
F4 F -0.08396(11) 0.35050(9) 0.27394(10) 0.0375(3) Uani 1 1 d . . . . .
F5 F 0.00722(11) 0.53904(9) 0.35638(9) 0.0311(3) Uani 1 1 d . . . . .
F6 F 0.09491(10) 0.93618(8) 0.27432(9) 0.0298(3) Uani 1 1 d . . . . .
F7 F -0.03521(11) 1.04685(9) 0.23577(10) 0.0374(3) Uani 1 1 d . . . . .
F8 F -0.25568(11) 0.95842(10) 0.15791(10) 0.0393(3) Uani 1 1 d . . . . .
F9 F -0.34333(10) 0.75501(9) 0.11778(9) 0.0306(3) Uani 1 1 d . . . . .
F10 F -0.21712(9) 0.64370(8) 0.14866(8) 0.0249(3) Uani 1 1 d . . . . .
F11 F 0.25481(10) 0.84119(10) 0.39929(9) 0.0368(3) Uani 1 1 d . . . . .
F12 F 0.28522(12) 0.88556(11) 0.58468(10) 0.0459(4) Uani 1 1 d . . . . .
F13 F 0.11592(14) 0.82805(10) 0.66066(9) 0.0447(4) Uani 1 1 d . . . . .
F14 F -0.08722(13) 0.71412(11) 0.54387(10) 0.0435(3) Uani 1 1 d . . . . .
F15 F -0.12037(10) 0.66374(9) 0.35683(9) 0.0310(3) Uani 1 1 d . . . . .
F16 F 0.21224(10) 0.64821(9) 0.30357(9) 0.0302(3) Uani 1 1 d . . . . .
F17 F 0.38849(11) 0.68515(11) 0.24260(11) 0.0442(4) Uani 1 1 d . . . . .
F18 F 0.41633(12) 0.81046(12) 0.10913(12) 0.0544(4) Uani 1 1 d . . . . .
F19 F 0.26026(12) 0.89401(10) 0.03794(11) 0.0447(4) Uani 1 1 d . . . . .
F20 F 0.08344(10) 0.85632(9) 0.09443(9) 0.0315(3) Uani 1 1 d . . . . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 2.0167(17) . ?
Cu1 N2 2.0674(17) . ?
Cu1 N3 2.0518(17) . ?
Cu1 N4 2.1986(17) . ?
P1 N1 1.5774(19) . ?
P1 C3 1.788(2) . ?
P1 C4 1.810(3) . ?
P1 C5 1.805(2) . ?
P2 N2 1.5832(19) . ?
P2 C8 1.790(2) . ?
P2 C9 1.801(2) . ?
P2 C10 1.804(2) . ?
P3 N3 1.5827(18) . ?
P3 C13 1.805(3) . ?
P3 C14 1.792(2) . ?
P3 C15 1.801(2) . ?
N1 C2 1.482(3) . ?
N2 C7 1.473(3) . ?
N3 C12 1.469(3) . ?
N4 C1 1.461(3) . ?
N4 C6 1.468(3) . ?
N4 C11 1.474(3) . ?
C1 C2 1.520(3) . ?
C6 C7 1.522(3) . ?
C11 C12 1.530(3) . ?
B1 C16 1.649(3) . ?
B1 C22 1.661(3) . ?
B1 C28 1.663(3) . ?
B1 C34 1.649(3) . ?
C16 C17 1.394(3) . ?
C16 C21 1.389(3) . ?
C17 C18 1.374(3) . ?
C17 F1 1.361(2) . ?
C18 C19 1.383(3) . ?
C18 F2 1.348(2) . ?
C19 C20 1.372(3) . ?
C19 F3 1.345(2) . ?
C20 C21 1.383(3) . ?
C20 F4 1.347(2) . ?
C21 F5 1.354(2) . ?
C22 C23 1.394(3) . ?
C22 C27 1.384(3) . ?
C23 C24 1.380(3) . ?
C23 F6 1.355(2) . ?
C24 C25 1.372(3) . ?
C24 F7 1.349(2) . ?
C25 C26 1.370(3) . ?
C25 F8 1.349(2) . ?
C26 C27 1.388(3) . ?
C26 F9 1.349(2) . ?
C27 F10 1.354(2) . ?
C28 C29 1.387(3) . ?
C28 C33 1.389(3) . ?
C29 C30 1.395(3) . ?
C29 F11 1.354(3) . ?
C30 C31 1.366(4) . ?
C30 F12 1.346(3) . ?
C31 C32 1.371(3) . ?
C31 F13 1.344(2) . ?
C32 C33 1.387(3) . ?
C32 F14 1.344(3) . ?
C33 F15 1.352(2) . ?
C34 C35 1.395(3) . ?
C34 C39 1.385(3) . ?
C35 C36 1.377(3) . ?
C35 F16 1.361(2) . ?
C36 C37 1.368(3) . ?
C36 F17 1.351(3) . ?
C37 C38 1.374(3) . ?
C37 F18 1.350(3) . ?
C38 C39 1.384(3) . ?
C38 F19 1.354(3) . ?
C39 F20 1.357(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N2 121.57(7) . . ?
N1 Cu1 N3 121.24(7) . . ?
N1 Cu1 N4 84.98(7) . . ?
N2 Cu1 N4 85.33(7) . . ?
N3 Cu1 N2 114.96(7) . . ?
N3 Cu1 N4 84.77(7) . . ?
N1 P1 C3 107.97(10) . . ?
N1 P1 C4 115.75(11) . . ?
N1 P1 C5 115.25(13) . . ?
C3 P1 C4 107.30(13) . . ?
C3 P1 C5 106.29(12) . . ?
C5 P1 C4 103.66(14) . . ?
N2 P2 C8 108.41(10) . . ?
N2 P2 C9 115.26(12) . . ?
N2 P2 C10 116.00(10) . . ?
C8 P2 C9 106.19(13) . . ?
C8 P2 C10 106.08(12) . . ?
C9 P2 C10 104.12(12) . . ?
N3 P3 C13 117.52(11) . . ?
N3 P3 C14 106.37(10) . . ?
N3 P3 C15 114.64(10) . . ?
C14 P3 C13 105.34(13) . . ?
C14 P3 C15 107.79(11) . . ?
C15 P3 C13 104.50(12) . . ?
P1 N1 Cu1 130.58(10) . . ?
C2 N1 Cu1 108.67(13) . . ?
C2 N1 P1 119.91(15) . . ?
P2 N2 Cu1 119.42(10) . . ?
C7 N2 Cu1 107.00(13) . . ?
C7 N2 P2 119.02(14) . . ?
P3 N3 Cu1 116.25(9) . . ?
C12 N3 Cu1 107.91(13) . . ?
C12 N3 P3 122.52(15) . . ?
C1 N4 Cu1 103.39(13) . . ?
C1 N4 C6 114.79(18) . . ?
C1 N4 C11 114.18(18) . . ?
C6 N4 Cu1 103.85(13) . . ?
C6 N4 C11 113.71(18) . . ?
C11 N4 Cu1 105.22(13) . . ?
N4 C1 C2 111.89(18) . . ?
N1 C2 C1 110.03(18) . . ?
N4 C6 C7 111.42(18) . . ?
N2 C7 C6 113.28(17) . . ?
N4 C11 C12 111.12(18) . . ?
N3 C12 C11 112.68(17) . . ?
C16 B1 C22 112.75(16) . . ?
C16 B1 C28 113.00(16) . . ?
C22 B1 C28 101.59(15) . . ?
C34 B1 C16 102.80(15) . . ?
C34 B1 C22 113.58(16) . . ?
C34 B1 C28 113.57(16) . . ?
C17 C16 B1 118.63(17) . . ?
C21 C16 B1 127.94(18) . . ?
C21 C16 C17 113.26(18) . . ?
C18 C17 C16 124.90(19) . . ?
F1 C17 C16 118.90(17) . . ?
F1 C17 C18 116.20(18) . . ?
C17 C18 C19 118.99(19) . . ?
F2 C18 C17 121.14(19) . . ?
F2 C18 C19 119.87(18) . . ?
C20 C19 C18 118.94(19) . . ?
F3 C19 C18 120.6(2) . . ?
F3 C19 C20 120.4(2) . . ?
C19 C20 C21 120.04(19) . . ?
F4 C20 C19 119.57(19) . . ?
F4 C20 C21 120.39(19) . . ?
C20 C21 C16 123.83(19) . . ?
F5 C21 C16 121.07(18) . . ?
F5 C21 C20 115.10(18) . . ?
C23 C22 B1 119.34(17) . . ?
C27 C22 B1 126.65(17) . . ?
C27 C22 C23 113.47(17) . . ?
C24 C23 C22 124.27(19) . . ?
F6 C23 C22 119.34(17) . . ?
F6 C23 C24 116.39(18) . . ?
C25 C24 C23 119.45(19) . . ?
F7 C24 C23 120.81(19) . . ?
F7 C24 C25 119.74(18) . . ?
C26 C25 C24 119.12(18) . . ?
F8 C25 C24 120.25(19) . . ?
F8 C25 C26 120.62(19) . . ?
C25 C26 C27 119.71(19) . . ?
F9 C26 C25 120.00(18) . . ?
F9 C26 C27 120.28(18) . . ?
C22 C27 C26 123.95(19) . . ?
F10 C27 C22 121.38(17) . . ?
F10 C27 C26 114.66(17) . . ?
C29 C28 B1 127.24(19) . . ?
C29 C28 C33 113.06(19) . . ?
C33 C28 B1 119.34(18) . . ?
C28 C29 C30 124.0(2) . . ?
F11 C29 C28 121.25(18) . . ?
F11 C29 C30 114.80(19) . . ?
C31 C30 C29 119.9(2) . . ?
F12 C30 C29 119.9(2) . . ?
F12 C30 C31 120.3(2) . . ?
C30 C31 C32 119.0(2) . . ?
F13 C31 C30 120.0(2) . . ?
F13 C31 C32 120.9(2) . . ?
C31 C32 C33 119.3(2) . . ?
F14 C32 C31 119.9(2) . . ?
F14 C32 C33 120.8(2) . . ?
C32 C33 C28 124.7(2) . . ?
F15 C33 C28 119.58(18) . . ?
F15 C33 C32 115.68(19) . . ?
C35 C34 B1 118.70(18) . . ?
C39 C34 B1 128.10(18) . . ?
C39 C34 C35 112.99(19) . . ?
C36 C35 C34 125.1(2) . . ?
F16 C35 C34 118.95(18) . . ?
F16 C35 C36 115.97(19) . . ?
C37 C36 C35 119.0(2) . . ?
F17 C36 C35 120.7(2) . . ?
F17 C36 C37 120.3(2) . . ?
C36 C37 C38 119.0(2) . . ?
F18 C37 C36 121.0(2) . . ?
F18 C37 C38 120.1(2) . . ?
C37 C38 C39 120.2(2) . . ?
F19 C38 C37 119.9(2) . . ?
F19 C38 C39 119.9(2) . . ?
C38 C39 C34 123.7(2) . . ?
F20 C39 C34 121.31(18) . . ?
F20 C39 C38 115.00(19) . . ?


# SQUEEZE RESULTS (Version = 110917)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.006 0.000 0.500 323 71 ' '
# Missing Reflections Below sin(th)/lambda = 0.25
loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
-3 0 3 5.593
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
TITL mo_3523a_0m
CELL   13.4430   14.2530   14.5990     93.50    105.40    107.92
SPGR P-1
# Solvent Accessible Volume =       321
# Electrons Found in S.A.V. =        71
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
C101 0.048 0.017 0.488 !       7.46 eA-3
C102 0.856 0.933 0.434 !       6.00 eA-3
C103 0.656 0.849 0.350 !       4.84 eA-3
C104 0.564 0.935 0.417 !       4.17 eA-3
C105 0.479 0.029 0.505 !       4.09 eA-3
C106 0.752 0.887 0.449 !       3.96 eA-3
C107 0.636 0.880 0.425 !       2.66 eA-3
Q108 0.049 0.085 0.425 !       0.96 eA-3
C109 0.526 0.101 0.467 !       0.64 eA-3
Q110 0.893 0.016 0.481 !       0.62 eA-3
Q111 0.429 0.263 0.253 !       0.59 eA-3
C112 0.237 0.155 0.498 !       0.56 eA-3
C113 0.702 0.922 0.371 !       0.56 eA-3
Q114 0.373 0.313 0.230 !       0.55 eA-3
Q115 0.542 0.363 0.300 !       0.52 eA-3
Q116 0.549 0.222 0.193 !       0.52 eA-3
C117 0.155 0.099 0.498 !       0.52 eA-3
;
