# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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. 
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#######################################################################

data_31017_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2052750'
loop_
_audit_author_name
_audit_author_address
'Chunhua Huang'
; Huaqiao University
China
;
_audit_update_record             
;
2020-12-28 deposited with the CCDC.	2021-02-08 downloaded from the CCDC.
;
_audit_creation_date             2020-11-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C49 H45 Cu N3 O P2, B F4'
_chemical_formula_sum            'C49 H45 B Cu F4 N3 O P2'
_chemical_formula_weight         904.17
_chemical_melting_point          ?
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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_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                   9.8241(4)
_cell_length_b                   13.1611(5)
_cell_length_c                   18.4228(6)
_cell_angle_alpha                96.354(2)
_cell_angle_beta                 97.197(2)
_cell_angle_gamma                103.9940(10)
_cell_volume                     2268.37(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9049
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.489
_cell_measurement_theta_min      2.571
_shelx_estimated_absorpt_T_max   0.894
_shelx_estimated_absorpt_T_min   0.831
_exptl_absorpt_coefficient_mu    0.608
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.317
_exptl_crystal_size_mid          0.214
_exptl_crystal_size_min          0.189
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0888
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            70868
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.539
_diffrn_reflns_theta_min         2.550
_diffrn_ambient_temperature      199.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9311
_reflns_number_total             10382
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.546
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     554
_refine_ls_number_reflns         10382
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0410
_refine_ls_restrained_S_all      1.053
_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)+(0.0591P)²+1.1418P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1118
_refine_ls_wR_factor_ref         0.1151
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N3(H3), C3(H3A), C4(H4), C5(H5), C8(H8), C15(H15), C16(H16), C17(H17),
 C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C27(H27),
  C28(H28), C29(H29), C30(H30), C33(H33), C34(H34), C35(H35), C36(H36),
 C39(H39), C40(H40), C41(H41), C42(H42), C43(H43), C45(H45), C46(H46), C47(H47),
  C48(H48), C49(H49)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.35303(2) 0.78314(2) 0.71461(2) 0.02705(7) Uani 1 1 d . . . . .
P1 P 0.12493(5) 0.78146(3) 0.67057(3) 0.02708(10) Uani 1 1 d . . . . .
P2 P 0.43373(5) 0.86412(3) 0.83277(2) 0.02541(10) Uani 1 1 d . . . . .
O1 O 0.24689(13) 0.98168(10) 0.77665(7) 0.0305(3) Uani 1 1 d . . . . .
N1 N 0.48430(15) 0.83086(12) 0.63451(8) 0.0272(3) Uani 1 1 d . . . . .
N2 N 0.40845(16) 0.64367(11) 0.68375(8) 0.0293(3) Uani 1 1 d . . . . .
N3 N 0.40333(17) 0.54810(12) 0.70525(9) 0.0330(3) Uani 1 1 d . . . . .
H3 H 0.352339 0.522618 0.738294 0.040 Uiso 1 1 calc R . . . .
C1 C 0.4615(2) 1.01232(16) 0.64446(12) 0.0414(5) Uani 1 1 d . . . . .
H1A H 0.364545 1.004082 0.619387 0.062 Uiso 1 1 calc GR . . . .
H1B H 0.521531 1.081223 0.638656 0.062 Uiso 1 1 calc GR . . . .
H1C H 0.460252 1.008152 0.697163 0.062 Uiso 1 1 calc GR . . . .
C2 C 0.51970(19) 0.92587(15) 0.61104(10) 0.0306(4) Uani 1 1 d . . . . .
C3 C 0.6061(2) 0.94323(17) 0.55669(11) 0.0372(4) Uani 1 1 d . . . . .
H3A H 0.631654 1.011134 0.541635 0.045 Uiso 1 1 calc R . . . .
C4 C 0.6542(2) 0.86154(18) 0.52491(11) 0.0408(4) Uani 1 1 d . . . . .
H4 H 0.711755 0.872311 0.487262 0.049 Uiso 1 1 calc R . . . .
C5 C 0.6178(2) 0.76393(17) 0.54833(11) 0.0377(4) Uani 1 1 d . . . . .
H5 H 0.649879 0.706517 0.527159 0.045 Uiso 1 1 calc R . . . .
C6 C 0.53336(18) 0.75131(14) 0.60357(9) 0.0286(3) Uani 1 1 d . . . . .
C7 C 0.49543(18) 0.65155(14) 0.63348(10) 0.0286(3) Uani 1 1 d . . . . .
C8 C 0.5450(2) 0.56028(15) 0.62276(11) 0.0348(4) Uani 1 1 d . . . . .
H8 H 0.606909 0.546098 0.589528 0.042 Uiso 1 1 calc R . . . .
C9 C 0.4852(2) 0.49585(15) 0.67037(12) 0.0348(4) Uani 1 1 d . . . . .
C10 C 0.4996(2) 0.38841(16) 0.68657(14) 0.0460(5) Uani 1 1 d . . . . .
C11 C 0.6185(3) 0.3610(2) 0.6485(2) 0.0793(10) Uani 1 1 d . . . . .
H11A H 0.597555 0.363027 0.595371 0.119 Uiso 1 1 calc GR . . . .
H11B H 0.625165 0.289836 0.656532 0.119 Uiso 1 1 calc GR . . . .
H11C H 0.708821 0.412452 0.669327 0.119 Uiso 1 1 calc GR . . . .
C12 C 0.3593(3) 0.30623(17) 0.65594(15) 0.0495(5) Uani 1 1 d . . . . .
H12A H 0.284084 0.322171 0.681876 0.074 Uiso 1 1 calc GR . . . .
H12B H 0.369209 0.235593 0.663304 0.074 Uiso 1 1 calc GR . . . .
H12C H 0.334807 0.308252 0.602982 0.074 Uiso 1 1 calc GR . . . .
C13 C 0.5329(4) 0.3897(2) 0.77019(18) 0.0787(10) Uani 1 1 d . . . . .
H13A H 0.626174 0.438358 0.789417 0.118 Uiso 1 1 calc GR . . . .
H13B H 0.533652 0.318262 0.780355 0.118 Uiso 1 1 calc GR . . . .
H13C H 0.460122 0.413201 0.794303 0.118 Uiso 1 1 calc GR . . . .
C14 C 0.0529(2) 0.70812(15) 0.57788(10) 0.0331(4) Uani 1 1 d . . . . .
C15 C 0.1307(2) 0.73089(19) 0.52091(12) 0.0438(5) Uani 1 1 d . . . . .
H15 H 0.219902 0.782055 0.531160 0.053 Uiso 1 1 calc R . . . .
C16 C 0.0791(3) 0.6795(2) 0.44919(13) 0.0534(6) Uani 1 1 d . . . . .
H16 H 0.132056 0.696759 0.410489 0.064 Uiso 1 1 calc R . . . .
C17 C -0.0488(3) 0.6036(2) 0.43408(14) 0.0573(7) Uani 1 1 d . . . . .
H17 H -0.084457 0.568895 0.384941 0.069 Uiso 1 1 calc R . . . .
C18 C -0.1249(3) 0.5783(2) 0.49033(15) 0.0558(6) Uani 1 1 d . . . . .
H18 H -0.211974 0.524765 0.480075 0.067 Uiso 1 1 calc R . . . .
C19 C -0.0750(2) 0.63053(17) 0.56216(13) 0.0431(5) Uani 1 1 d . . . . .
H19 H -0.128676 0.613053 0.600572 0.052 Uiso 1 1 calc R . . . .
C20 C -0.00662(19) 0.72897(14) 0.72760(10) 0.0313(4) Uani 1 1 d . . . . .
C21 C -0.1317(2) 0.76062(16) 0.72953(11) 0.0365(4) Uani 1 1 d . . . . .
H21 H -0.153087 0.809591 0.698522 0.044 Uiso 1 1 calc R . . . .
C22 C -0.2251(2) 0.72145(18) 0.77614(12) 0.0446(5) Uani 1 1 d . . . . .
H22 H -0.310331 0.743315 0.776885 0.054 Uiso 1 1 calc R . . . .
C23 C -0.1949(3) 0.6512(2) 0.82119(16) 0.0643(7) Uani 1 1 d . . . . .
H23 H -0.257808 0.625846 0.854196 0.077 Uiso 1 1 calc R . . . .
C24 C -0.0735(4) 0.6174(3) 0.8187(2) 0.0970(14) Uani 1 1 d . . . . .
H24 H -0.054374 0.566723 0.848702 0.116 Uiso 1 1 calc R . . . .
C25 C 0.0215(3) 0.6570(2) 0.77232(18) 0.0630(8) Uani 1 1 d . . . . .
H25 H 0.106112 0.634338 0.771531 0.076 Uiso 1 1 calc R . . . .
C26 C 0.09191(18) 0.91132(14) 0.66152(10) 0.0285(3) Uani 1 1 d . . . . .
C27 C 0.0092(2) 0.93182(16) 0.60026(11) 0.0352(4) Uani 1 1 d . . . . .
H27 H -0.031718 0.876812 0.559953 0.042 Uiso 1 1 calc R . . . .
C28 C -0.0142(2) 1.03172(17) 0.59730(12) 0.0398(4) Uani 1 1 d . . . . .
H28 H -0.070059 1.044316 0.554960 0.048 Uiso 1 1 calc R . . . .
C29 C 0.0431(2) 1.11199(16) 0.65526(13) 0.0399(4) Uani 1 1 d . . . . .
H29 H 0.025126 1.179480 0.653311 0.048 Uiso 1 1 calc R . . . .
C30 C 0.1274(2) 1.09470(15) 0.71697(12) 0.0365(4) Uani 1 1 d . . . . .
H30 H 0.168390 1.150157 0.756979 0.044 Uiso 1 1 calc R . . . .
C31 C 0.15040(19) 0.99522(14) 0.71887(10) 0.0296(3) Uani 1 1 d . . . . .
C32 C 0.19864(18) 0.94350(14) 0.83862(10) 0.0286(3) Uani 1 1 d . . . . .
C33 C 0.0757(2) 0.95731(16) 0.86243(11) 0.0365(4) Uani 1 1 d . . . . .
H33 H 0.017708 0.993521 0.835961 0.044 Uiso 1 1 calc R . . . .
C34 C 0.0385(2) 0.91723(19) 0.92580(12) 0.0434(5) Uani 1 1 d . . . . .
H34 H -0.047303 0.924056 0.942030 0.052 Uiso 1 1 calc R . . . .
C35 C 0.1251(2) 0.86749(19) 0.96551(11) 0.0434(5) Uani 1 1 d . . . . .
H35 H 0.099955 0.841930 1.009528 0.052 Uiso 1 1 calc R . . . .
C36 C 0.2494(2) 0.85477(16) 0.94110(10) 0.0354(4) Uani 1 1 d . . . . .
H36 H 0.308491 0.820376 0.968553 0.042 Uiso 1 1 calc R . . . .
C37 C 0.28760(18) 0.89220(14) 0.87658(9) 0.0278(3) Uani 1 1 d . . . . .
C38 C 0.51609(19) 0.79507(14) 0.89924(10) 0.0291(3) Uani 1 1 d . . . . .
C39 C 0.6309(2) 0.84553(16) 0.95381(11) 0.0349(4) Uani 1 1 d . . . . .
H39 H 0.672456 0.919256 0.956708 0.042 Uiso 1 1 calc R . . . .
C40 C 0.6853(2) 0.78844(19) 1.00428(12) 0.0447(5) Uani 1 1 d . . . . .
H40 H 0.764136 0.823252 1.041335 0.054 Uiso 1 1 calc R . . . .
C41 C 0.6250(3) 0.6813(2) 1.00061(13) 0.0517(6) Uani 1 1 d . . . . .
H41 H 0.661617 0.642766 1.035464 0.062 Uiso 1 1 calc R . . . .
C42 C 0.5118(3) 0.63053(19) 0.94651(14) 0.0544(6) Uani 1 1 d . . . . .
H42 H 0.471046 0.556719 0.943795 0.065 Uiso 1 1 calc R . . . .
C43 C 0.4567(2) 0.68681(16) 0.89570(12) 0.0410(4) Uani 1 1 d . . . . .
H43 H 0.378348 0.651336 0.858528 0.049 Uiso 1 1 calc R . . . .
C44 C 0.56171(18) 0.99252(14) 0.84021(10) 0.0290(3) Uani 1 1 d . . . . .
C45 C 0.6802(2) 0.99834(17) 0.80420(12) 0.0403(4) Uani 1 1 d . . . . .
H45 H 0.695502 0.935799 0.779425 0.048 Uiso 1 1 calc R . . . .
C46 C 0.7753(2) 1.0957(2) 0.80478(15) 0.0504(6) Uani 1 1 d . . . . .
H46 H 0.856278 1.099208 0.780947 0.060 Uiso 1 1 calc R . . . .
C47 C 0.7532(2) 1.18738(18) 0.83964(14) 0.0479(5) Uani 1 1 d . . . . .
H47 H 0.817710 1.253747 0.838815 0.058 Uiso 1 1 calc R . . . .
C48 C 0.6374(2) 1.18258(16) 0.87565(12) 0.0418(5) Uani 1 1 d . . . . .
H48 H 0.622575 1.245503 0.900106 0.050 Uiso 1 1 calc R . . . .
C49 C 0.5421(2) 1.08496(15) 0.87607(10) 0.0327(4) Uani 1 1 d . . . . .
H49 H 0.462803 1.081865 0.901241 0.039 Uiso 1 1 calc R . . . .
F1 F 0.2132(2) 0.47721(13) 0.79964(13) 0.0848(6) Uani 1 1 d . . . . .
F2 F 0.0415(3) 0.3423(2) 0.73922(16) 0.1301(10) Uani 1 1 d . . . . .
F3 F 0.1840(4) 0.31315(17) 0.82945(13) 0.1268(11) Uani 1 1 d . . . . .
F4 F 0.0305(4) 0.40879(19) 0.8524(2) 0.1682(17) Uani 1 1 d . . . . .
B1 B 0.1156(4) 0.3852(2) 0.80609(18) 0.0625(9) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 P1 2.2796(5) . ?
Cu1 P2 2.2691(5) . ?
Cu1 N1 2.1272(15) . ?
Cu1 N2 2.0782(14) . ?
P1 C14 1.8306(19) . ?
P1 C20 1.8221(19) . ?
P1 C26 1.8362(18) . ?
P2 C37 1.8248(17) . ?
P2 C38 1.8259(18) . ?
P2 C44 1.8257(18) . ?
O1 C31 1.391(2) . ?
O1 C32 1.389(2) . ?
N1 C2 1.349(2) . ?
N1 C6 1.354(2) . ?
N2 N3 1.351(2) . ?
N2 C7 1.332(2) . ?
N3 H3 0.8800 . ?
N3 C9 1.354(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.500(3) . ?
C2 C3 1.394(3) . ?
C3 H3A 0.9500 . ?
C3 C4 1.377(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.380(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.391(3) . ?
C6 C7 1.463(3) . ?
C7 C8 1.405(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.373(3) . ?
C9 C10 1.513(3) . ?
C10 C11 1.529(3) . ?
C10 C12 1.528(3) . ?
C10 C13 1.532(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.391(3) . ?
C14 C19 1.389(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.389(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.378(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.376(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.392(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.393(3) . ?
C20 C25 1.376(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.382(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.368(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.374(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.391(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.397(3) . ?
C26 C31 1.396(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.394(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.373(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.394(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.385(3) . ?
C32 C33 1.381(2) . ?
C32 C37 1.395(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.387(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.381(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.392(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.396(3) . ?
C38 C39 1.389(3) . ?
C38 C43 1.394(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.392(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.381(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.376(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.392(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.401(3) . ?
C44 C49 1.386(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.389(3) . ?
C46 H46 0.9500 . ?
C46 C47 1.380(4) . ?
C47 H47 0.9500 . ?
C47 C48 1.379(3) . ?
C48 H48 0.9500 . ?
C48 C49 1.397(3) . ?
C49 H49 0.9500 . ?
F1 B1 1.378(3) . ?
F2 B1 1.338(4) . ?
F3 B1 1.365(4) . ?
F4 B1 1.331(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Cu1 P1 115.068(18) . . ?
N1 Cu1 P1 109.14(4) . . ?
N1 Cu1 P2 116.52(4) . . ?
N2 Cu1 P1 114.71(4) . . ?
N2 Cu1 P2 116.90(4) . . ?
N2 Cu1 N1 79.44(6) . . ?
C14 P1 Cu1 115.91(6) . . ?
C14 P1 C26 101.98(8) . . ?
C20 P1 Cu1 115.40(6) . . ?
C20 P1 C14 104.48(9) . . ?
C20 P1 C26 101.24(8) . . ?
C26 P1 Cu1 115.81(6) . . ?
C37 P2 Cu1 110.33(6) . . ?
C37 P2 C38 102.61(8) . . ?
C37 P2 C44 104.86(8) . . ?
C38 P2 Cu1 119.44(6) . . ?
C44 P2 Cu1 113.75(6) . . ?
C44 P2 C38 104.37(8) . . ?
C32 O1 C31 119.79(14) . . ?
C2 N1 Cu1 128.80(12) . . ?
C2 N1 C6 118.55(15) . . ?
C6 N1 Cu1 112.62(12) . . ?
N3 N2 Cu1 140.61(12) . . ?
C7 N2 Cu1 113.62(12) . . ?
C7 N2 N3 104.82(14) . . ?
N2 N3 H3 123.7 . . ?
N2 N3 C9 112.61(16) . . ?
C9 N3 H3 123.7 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C2 C1 117.89(16) . . ?
N1 C2 C3 121.30(17) . . ?
C3 C2 C1 120.80(17) . . ?
C2 C3 H3A 120.1 . . ?
C4 C3 C2 119.75(18) . . ?
C4 C3 H3A 120.1 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.31(18) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 120.7 . . ?
C4 C5 C6 118.62(18) . . ?
C6 C5 H5 120.7 . . ?
N1 C6 C5 122.44(17) . . ?
N1 C6 C7 115.75(15) . . ?
C5 C6 C7 121.79(17) . . ?
N2 C7 C6 118.40(15) . . ?
N2 C7 C8 110.88(16) . . ?
C8 C7 C6 130.50(17) . . ?
C7 C8 H8 127.2 . . ?
C9 C8 C7 105.60(16) . . ?
C9 C8 H8 127.2 . . ?
N3 C9 C8 106.08(16) . . ?
N3 C9 C10 122.38(19) . . ?
C8 C9 C10 131.54(19) . . ?
C9 C10 C11 108.9(2) . . ?
C9 C10 C12 108.69(18) . . ?
C9 C10 C13 110.06(19) . . ?
C11 C10 C13 110.3(3) . . ?
C12 C10 C11 109.6(2) . . ?
C12 C10 C13 109.3(2) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 P1 118.29(16) . . ?
C19 C14 P1 122.96(16) . . ?
C19 C14 C15 118.75(19) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.6(2) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.1(2) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.8(2) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C19 120.4(2) . . ?
C19 C18 H18 119.8 . . ?
C14 C19 C18 120.2(2) . . ?
C14 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C21 C20 P1 123.06(15) . . ?
C25 C20 P1 118.15(16) . . ?
C25 C20 C21 118.76(19) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.6(2) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.1(2) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.0(2) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.3(3) . . ?
C25 C24 H24 119.9 . . ?
C20 C25 C24 120.3(2) . . ?
C20 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C27 C26 P1 123.77(14) . . ?
C31 C26 P1 119.17(13) . . ?
C31 C26 C27 117.06(16) . . ?
C26 C27 H27 119.5 . . ?
C28 C27 C26 121.05(19) . . ?
C28 C27 H27 119.5 . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.34(19) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 119.9 . . ?
C28 C29 C30 120.17(18) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 H30 120.6 . . ?
C31 C30 C29 118.78(19) . . ?
C31 C30 H30 120.6 . . ?
O1 C31 C26 118.72(15) . . ?
C30 C31 O1 118.37(17) . . ?
C30 C31 C26 122.58(17) . . ?
O1 C32 C37 114.17(15) . . ?
C33 C32 O1 123.44(17) . . ?
C33 C32 C37 122.36(18) . . ?
C32 C33 H33 120.7 . . ?
C32 C33 C34 118.64(19) . . ?
C34 C33 H33 120.7 . . ?
C33 C34 H34 119.7 . . ?
C35 C34 C33 120.62(19) . . ?
C35 C34 H34 119.7 . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 120.07(19) . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 119.8 . . ?
C35 C36 C37 120.47(19) . . ?
C37 C36 H36 119.8 . . ?
C32 C37 P2 117.70(13) . . ?
C32 C37 C36 117.80(16) . . ?
C36 C37 P2 124.05(14) . . ?
C39 C38 P2 123.34(14) . . ?
C39 C38 C43 119.11(17) . . ?
C43 C38 P2 117.52(15) . . ?
C38 C39 H39 119.9 . . ?
C38 C39 C40 120.24(19) . . ?
C40 C39 H39 119.9 . . ?
C39 C40 H40 119.9 . . ?
C41 C40 C39 120.2(2) . . ?
C41 C40 H40 119.9 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 C40 120.0(2) . . ?
C42 C41 H41 120.0 . . ?
C41 C42 H42 119.9 . . ?
C41 C42 C43 120.3(2) . . ?
C43 C42 H42 119.9 . . ?
C38 C43 H43 119.9 . . ?
C42 C43 C38 120.2(2) . . ?
C42 C43 H43 119.9 . . ?
C45 C44 P2 118.25(15) . . ?
C49 C44 P2 122.78(14) . . ?
C49 C44 C45 118.86(18) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 C44 119.9(2) . . ?
C46 C45 H45 120.0 . . ?
C45 C46 H46 119.7 . . ?
C47 C46 C45 120.6(2) . . ?
C47 C46 H46 119.7 . . ?
C46 C47 H47 120.0 . . ?
C48 C47 C46 120.0(2) . . ?
C48 C47 H47 120.0 . . ?
C47 C48 H48 120.1 . . ?
C47 C48 C49 119.8(2) . . ?
C49 C48 H48 120.1 . . ?
C44 C49 C48 120.79(19) . . ?
C44 C49 H49 119.6 . . ?
C48 C49 H49 119.6 . . ?
F2 B1 F1 108.9(3) . . ?
F2 B1 F3 106.5(2) . . ?
F3 B1 F1 110.0(3) . . ?
F4 B1 F1 108.5(2) . . ?
F4 B1 F2 110.8(4) . . ?
F4 B1 F3 112.1(3) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.000 140.8 21.6 None
2 0.241 0.840 0.354 9.1 0.6 ?
3 0.759 0.160 0.646 9.1 0.3 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_11217_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2052751'
loop_
_audit_author_name
_audit_author_address
'Chunhua Huang'
; Huaqiao University
China
;
_audit_update_record             
;
2020-12-28 deposited with the CCDC.	2021-02-08 downloaded from the CCDC.
;
_audit_creation_date             2020-09-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C55 H51 Cu N3 O P2, B F4'
_chemical_formula_sum            'C55 H51 B Cu F4 N3 O P2'
_chemical_formula_weight         982.27
_chemical_melting_point          ?
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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_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                   10.1047(4)
_cell_length_b                   13.4469(5)
_cell_length_c                   20.9832(8)
_cell_angle_alpha                89.8080(10)
_cell_angle_beta                 77.1860(10)
_cell_angle_gamma                69.2170(10)
_cell_volume                     2590.33(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9660
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.502
_cell_measurement_theta_min      2.208
_shelx_estimated_absorpt_T_max   0.924
_shelx_estimated_absorpt_T_min   0.913
_exptl_absorpt_coefficient_mu    0.538
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0737 before and 0.0524 after correction. The Ratio of minimum to maximum transmission is 0.9343. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          0.172
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.149
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_unetI/netI     0.0180
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            116735
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.547
_diffrn_reflns_theta_min         1.836
_diffrn_ambient_temperature      200.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10753
_reflns_number_total             11894
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.681
_refine_diff_density_min         -0.748
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     605
_refine_ls_number_reflns         11894
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0509
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0761P)²+2.8057P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1484
_refine_ls_wR_factor_ref         0.1524
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C12(H12), C14(H14), C17(H17)
2.b Secondary CH2 refined with riding coordinates:
 C11(H11a,H11b), C13(H13a,H13b), C15(H15a,H15b), C16(H16a,H16b), C18(H18a,
 H18b), C19(H19a,H19b)
2.c Aromatic/amide H refined with riding coordinates:
 N3(H3), C3(H3a), C4(H4), C5(H5), C8(H8), C21(H21), C22(H22), C23(H23),
 C24(H24), C25(H25), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C33(H33),
  C34(H34), C35(H35), C36(H36), C39(H39), C40(H40), C41(H41), C42(H42),
 C45(H45), C46(H46), C47(H47), C48(H48), C49(H49), C51(H51), C52(H52), C53(H53),
  C54(H54), C55(H55)
2.d Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.45693(3) 0.42729(2) 0.26735(2) 0.02868(9) Uani 1 1 d . . . . .
P1 P 0.67542(6) 0.39362(5) 0.29271(3) 0.03046(14) Uani 1 1 d . . . . .
P2 P 0.45922(6) 0.45094(5) 0.15996(3) 0.02967(13) Uani 1 1 d . . . . .
O1 O 0.74131(19) 0.29561(15) 0.15451(9) 0.0371(4) Uani 1 1 d . . . . .
N1 N 0.3566(2) 0.32156(15) 0.30822(10) 0.0303(4) Uani 1 1 d . . . . .
N2 N 0.2716(2) 0.53411(15) 0.33086(10) 0.0293(4) Uani 1 1 d . . . . .
N3 N 0.1947(2) 0.64017(16) 0.34379(10) 0.0324(4) Uani 1 1 d . . . . .
H3 H 0.230118 0.689599 0.330140 0.039 Uiso 1 1 calc R . . . .
C1 C 0.5508(3) 0.1607(2) 0.25183(17) 0.0508(7) Uani 1 1 d . . . . .
H1A H 0.559583 0.200016 0.212672 0.076 Uiso 1 1 calc GR . . . .
H1B H 0.562707 0.087504 0.238897 0.076 Uiso 1 1 calc GR . . . .
H1C H 0.626361 0.159236 0.274516 0.076 Uiso 1 1 calc GR . . . .
C2 C 0.4042(3) 0.21460(19) 0.29662(13) 0.0348(5) Uani 1 1 d . . . . .
C3 C 0.3227(3) 0.1553(2) 0.32534(15) 0.0425(6) Uani 1 1 d . . . . .
H3A H 0.358179 0.080149 0.315807 0.051 Uiso 1 1 calc R . . . .
C4 C 0.1899(3) 0.2066(2) 0.36776(15) 0.0449(6) Uani 1 1 d . . . . .
H4 H 0.132459 0.167033 0.387583 0.054 Uiso 1 1 calc R . . . .
C5 C 0.1396(3) 0.3170(2) 0.38166(14) 0.0395(5) Uani 1 1 d . . . . .
H5 H 0.048831 0.353743 0.411476 0.047 Uiso 1 1 calc R . . . .
C6 C 0.2262(3) 0.37141(18) 0.35060(11) 0.0303(4) Uani 1 1 d . . . . .
C7 C 0.1793(2) 0.48752(18) 0.36012(11) 0.0294(4) Uani 1 1 d . . . . .
C8 C 0.0447(3) 0.56452(19) 0.39181(12) 0.0338(5) Uani 1 1 d . . . . .
H8 H -0.038099 0.551994 0.416381 0.041 Uiso 1 1 calc R . . . .
C9 C 0.0573(2) 0.66200(19) 0.38000(12) 0.0317(5) Uani 1 1 d . . . . .
C10 C -0.0514(3) 0.7740(2) 0.39811(13) 0.0346(5) Uani 1 1 d . . . . .
C11 C -0.0460(3) 0.8427(2) 0.33929(14) 0.0391(5) Uani 1 1 d . . . . .
H11A H 0.052182 0.846497 0.325355 0.047 Uiso 1 1 calc R . . . .
H11B H -0.064985 0.809365 0.301989 0.047 Uiso 1 1 calc R . . . .
C12 C -0.1604(3) 0.9558(2) 0.35811(16) 0.0457(6) Uani 1 1 d . . . . .
H12 H -0.155280 0.999481 0.319603 0.055 Uiso 1 1 calc R . . . .
C13 C -0.3115(3) 0.9501(3) 0.37815(19) 0.0565(8) Uani 1 1 d . . . . .
H13A H -0.331790 0.916895 0.341205 0.068 Uiso 1 1 calc R . . . .
H13B H -0.385792 1.022938 0.389634 0.068 Uiso 1 1 calc R . . . .
C14 C -0.3188(3) 0.8840(3) 0.43707(19) 0.0570(8) Uani 1 1 d . . . . .
H14 H -0.418403 0.880684 0.450677 0.068 Uiso 1 1 calc R . . . .
C15 C -0.2057(3) 0.7703(2) 0.41889(17) 0.0483(7) Uani 1 1 d . . . . .
H15A H -0.226131 0.736089 0.382418 0.058 Uiso 1 1 calc R . . . .
H15B H -0.211910 0.727229 0.457019 0.058 Uiso 1 1 calc R . . . .
C16 C -0.2874(4) 0.9348(3) 0.49392(18) 0.0645(10) Uani 1 1 d . . . . .
H16A H -0.293217 0.891939 0.532191 0.077 Uiso 1 1 calc R . . . .
H16B H -0.361243 1.007502 0.506737 0.077 Uiso 1 1 calc R . . . .
C17 C -0.1354(3) 0.9406(2) 0.47371(16) 0.0523(7) Uani 1 1 d . . . . .
H17 H -0.115788 0.974407 0.511194 0.063 Uiso 1 1 calc R . . . .
C18 C -0.0203(3) 0.8273(2) 0.45488(14) 0.0425(6) Uani 1 1 d . . . . .
H18A H 0.078023 0.831073 0.441437 0.051 Uiso 1 1 calc R . . . .
H18B H -0.022772 0.784293 0.493213 0.051 Uiso 1 1 calc R . . . .
C19 C -0.1274(3) 1.0071(2) 0.41528(18) 0.0523(7) Uani 1 1 d . . . . .
H19A H -0.029061 1.010695 0.401797 0.063 Uiso 1 1 calc R . . . .
H19B H -0.199157 1.080676 0.427447 0.063 Uiso 1 1 calc R . . . .
C20 C 0.6683(3) 0.3830(2) 0.38032(13) 0.0392(5) Uani 1 1 d . . . . .
C21 C 0.6044(4) 0.3152(2) 0.41275(15) 0.0511(7) Uani 1 1 d . . . . .
H21 H 0.567614 0.275238 0.388966 0.061 Uiso 1 1 calc R . . . .
C22 C 0.5936(4) 0.3051(3) 0.47900(17) 0.0654(10) Uani 1 1 d . . . . .
H22 H 0.551570 0.257210 0.500350 0.079 Uiso 1 1 calc R . . . .
C23 C 0.6442(4) 0.3650(4) 0.51427(17) 0.0716(12) Uani 1 1 d . . . . .
H23 H 0.636495 0.358510 0.559925 0.086 Uiso 1 1 calc R . . . .
C24 C 0.7049(4) 0.4332(4) 0.48331(18) 0.0724(12) Uani 1 1 d . . . . .
H24 H 0.738769 0.474615 0.507664 0.087 Uiso 1 1 calc R . . . .
C25 C 0.7178(3) 0.4427(3) 0.41613(15) 0.0540(8) Uani 1 1 d . . . . .
H25 H 0.760642 0.490304 0.394970 0.065 Uiso 1 1 calc R . . . .
C26 C 0.7650(3) 0.4889(2) 0.26933(12) 0.0356(5) Uani 1 1 d . . . . .
C27 C 0.6799(3) 0.5923(2) 0.25999(16) 0.0495(7) Uani 1 1 d . . . . .
H27 H 0.577247 0.612606 0.267501 0.059 Uiso 1 1 calc R . . . .
C28 C 0.7449(4) 0.6660(3) 0.2397(2) 0.0636(9) Uani 1 1 d . . . . .
H28 H 0.686748 0.736363 0.232911 0.076 Uiso 1 1 calc R . . . .
C29 C 0.8940(4) 0.6372(3) 0.22937(16) 0.0591(9) Uani 1 1 d . . . . .
H29 H 0.938184 0.687750 0.215499 0.071 Uiso 1 1 calc R . . . .
C30 C 0.9793(3) 0.5346(3) 0.23922(15) 0.0524(7) Uani 1 1 d . . . . .
H30 H 1.081797 0.515092 0.232243 0.063 Uiso 1 1 calc R . . . .
C31 C 0.9159(3) 0.4612(3) 0.25905(14) 0.0442(6) Uani 1 1 d . . . . .
H31 H 0.974917 0.391074 0.265843 0.053 Uiso 1 1 calc R . . . .
C32 C 0.8217(3) 0.26818(19) 0.25536(13) 0.0347(5) Uani 1 1 d . . . . .
C33 C 0.9190(3) 0.2014(2) 0.28915(15) 0.0439(6) Uani 1 1 d . . . . .
H33 H 0.908715 0.219880 0.334122 0.053 Uiso 1 1 calc R . . . .
C34 C 1.0304(3) 0.1089(2) 0.25832(17) 0.0506(7) Uani 1 1 d . . . . .
H34 H 1.095586 0.064832 0.282177 0.061 Uiso 1 1 calc R . . . .
C35 C 1.0468(3) 0.0806(2) 0.19321(18) 0.0528(7) Uani 1 1 d . . . . .
H35 H 1.123589 0.017315 0.172162 0.063 Uiso 1 1 calc R . . . .
C36 C 0.9516(3) 0.1441(2) 0.15851(16) 0.0475(6) Uani 1 1 d . . . . .
H36 H 0.961618 0.124520 0.113747 0.057 Uiso 1 1 calc R . . . .
C37 C 0.8420(3) 0.2363(2) 0.18957(13) 0.0365(5) Uani 1 1 d . . . . .
C38 C 0.7593(3) 0.3842(2) 0.12554(11) 0.0360(5) Uani 1 1 d . . . . .
C39 C 0.8934(3) 0.3949(3) 0.10535(13) 0.0442(6) Uani 1 1 d . . . . .
H39 H 0.979428 0.340773 0.111533 0.053 Uiso 1 1 calc R . . . .
C40 C 0.8996(3) 0.4856(3) 0.07610(14) 0.0520(8) Uani 1 1 d . . . . .
H40 H 0.990635 0.494640 0.063072 0.062 Uiso 1 1 calc R . . . .
C41 C 0.7759(4) 0.5636(3) 0.06543(14) 0.0495(7) Uani 1 1 d . . . . .
H41 H 0.782307 0.624834 0.044220 0.059 Uiso 1 1 calc R . . . .
C42 C 0.6408(3) 0.5521(2) 0.08603(12) 0.0411(6) Uani 1 1 d . . . . .
H42 H 0.555588 0.605480 0.078557 0.049 Uiso 1 1 calc R . . . .
C43 C 0.6309(3) 0.4629(2) 0.11736(11) 0.0336(5) Uani 1 1 d . . . . .
C44 C 0.4420(3) 0.3446(2) 0.11301(13) 0.0351(5) Uani 1 1 d . . . . .
C45 C 0.5291(4) 0.3038(2) 0.05091(15) 0.0484(7) Uani 1 1 d . . . . .
H45 H 0.602503 0.330818 0.031616 0.058 Uiso 1 1 calc R . . . .
C46 C 0.5097(5) 0.2237(3) 0.01685(18) 0.0655(9) Uani 1 1 d . . . . .
H46 H 0.570596 0.195489 -0.025376 0.079 Uiso 1 1 calc R . . . .
C47 C 0.4013(5) 0.1847(3) 0.0443(2) 0.0682(10) Uani 1 1 d . . . . .
H47 H 0.387157 0.130620 0.020713 0.082 Uiso 1 1 calc R . . . .
C48 C 0.3146(4) 0.2248(3) 0.1059(2) 0.0606(9) Uani 1 1 d . . . . .
H48 H 0.240288 0.198351 0.124664 0.073 Uiso 1 1 calc R . . . .
C49 C 0.3348(3) 0.3033(2) 0.14077(16) 0.0470(6) Uani 1 1 d . . . . .
H49 H 0.275788 0.329262 0.183622 0.056 Uiso 1 1 calc R . . . .
C50 C 0.3249(3) 0.5710(2) 0.13923(12) 0.0339(5) Uani 1 1 d . . . . .
C51 C 0.2551(3) 0.5719(2) 0.08878(14) 0.0420(6) Uani 1 1 d . . . . .
H51 H 0.274385 0.507253 0.063990 0.050 Uiso 1 1 calc R . . . .
C52 C 0.1574(4) 0.6670(3) 0.07461(17) 0.0549(8) Uani 1 1 d . . . . .
H52 H 0.110643 0.667223 0.039979 0.066 Uiso 1 1 calc R . . . .
C53 C 0.1280(4) 0.7616(3) 0.11093(18) 0.0612(9) Uani 1 1 d . . . . .
H53 H 0.061569 0.826752 0.101120 0.073 Uiso 1 1 calc R . . . .
C54 C 0.1960(4) 0.7606(2) 0.16156(17) 0.0579(8) Uani 1 1 d . . . . .
H54 H 0.175340 0.825028 0.186918 0.070 Uiso 1 1 calc R . . . .
C55 C 0.2940(3) 0.6659(2) 0.17523(14) 0.0451(6) Uani 1 1 d . . . . .
H55 H 0.340791 0.666049 0.209807 0.054 Uiso 1 1 calc R . . . .
F1 F 0.2408(2) 0.94321(17) 0.35523(14) 0.0794(7) Uani 1 1 d . . . . .
F2 F 0.3426(3) 0.7778(2) 0.30221(15) 0.0931(9) Uani 1 1 d . . . . .
F3 F 0.4685(3) 0.88836(19) 0.29104(16) 0.0960(9) Uani 1 1 d . . . . .
F4 F 0.4247(7) 0.8121(4) 0.3800(3) 0.193(2) Uani 1 1 d . . . . .
B1 B 0.3622(4) 0.8612(3) 0.3268(3) 0.0666(12) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 P1 2.2743(6) . ?
Cu1 P2 2.2707(7) . ?
Cu1 N1 2.1013(19) . ?
Cu1 N2 2.0840(19) . ?
P1 C20 1.831(3) . ?
P1 C26 1.822(3) . ?
P1 C32 1.836(3) . ?
P2 C43 1.829(2) . ?
P2 C44 1.818(2) . ?
P2 C50 1.827(3) . ?
O1 C37 1.402(3) . ?
O1 C38 1.386(3) . ?
N1 C2 1.349(3) . ?
N1 C6 1.354(3) . ?
N2 N3 1.354(3) . ?
N2 C7 1.341(3) . ?
N3 H3 0.8800 . ?
N3 C9 1.355(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.493(4) . ?
C2 C3 1.386(4) . ?
C3 H3A 0.9500 . ?
C3 C4 1.373(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.397(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.387(3) . ?
C6 C7 1.462(3) . ?
C7 C8 1.403(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.377(3) . ?
C9 C10 1.504(3) . ?
C10 C11 1.542(4) . ?
C10 C15 1.541(4) . ?
C10 C18 1.538(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.536(4) . ?
C12 H12 1.0000 . ?
C12 C13 1.521(4) . ?
C12 C19 1.540(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.524(5) . ?
C14 H14 1.0000 . ?
C14 C15 1.536(4) . ?
C14 C16 1.522(6) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.531(5) . ?
C17 H17 1.0000 . ?
C17 C18 1.540(4) . ?
C17 C19 1.520(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.389(4) . ?
C20 C25 1.385(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.380(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.386(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.364(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.396(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.392(4) . ?
C26 C31 1.401(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.389(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.381(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.386(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.373(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.398(4) . ?
C32 C37 1.396(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.387(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.377(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.382(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.378(4) . ?
C38 C39 1.386(4) . ?
C38 C43 1.398(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.379(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.380(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.400(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.390(4) . ?
C44 C45 1.388(4) . ?
C44 C49 1.403(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.388(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.390(6) . ?
C47 H47 0.9500 . ?
C47 C48 1.377(6) . ?
C48 H48 0.9500 . ?
C48 C49 1.383(4) . ?
C49 H49 0.9500 . ?
C50 C51 1.394(4) . ?
C50 C55 1.385(4) . ?
C51 H51 0.9500 . ?
C51 C52 1.389(4) . ?
C52 H52 0.9500 . ?
C52 C53 1.388(5) . ?
C53 H53 0.9500 . ?
C53 C54 1.385(5) . ?
C54 H54 0.9500 . ?
C54 C55 1.383(4) . ?
C55 H55 0.9500 . ?
F1 B1 1.340(4) . ?
F2 B1 1.331(4) . ?
F3 B1 1.330(5) . ?
F4 B1 1.447(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Cu1 P1 114.52(2) . . ?
N1 Cu1 P1 112.04(6) . . ?
N1 Cu1 P2 114.93(6) . . ?
N2 Cu1 P1 117.89(6) . . ?
N2 Cu1 P2 113.09(6) . . ?
N2 Cu1 N1 79.88(8) . . ?
C20 P1 Cu1 113.69(9) . . ?
C20 P1 C32 102.58(12) . . ?
C26 P1 Cu1 117.05(9) . . ?
C26 P1 C20 104.65(12) . . ?
C26 P1 C32 100.80(11) . . ?
C32 P1 Cu1 116.14(8) . . ?
C43 P2 Cu1 110.12(8) . . ?
C44 P2 Cu1 116.18(9) . . ?
C44 P2 C43 105.36(12) . . ?
C44 P2 C50 102.94(11) . . ?
C50 P2 Cu1 118.58(8) . . ?
C50 P2 C43 102.00(11) . . ?
C38 O1 C37 118.84(19) . . ?
C2 N1 Cu1 128.56(17) . . ?
C2 N1 C6 118.3(2) . . ?
C6 N1 Cu1 113.09(15) . . ?
N3 N2 Cu1 140.81(15) . . ?
C7 N2 Cu1 112.63(15) . . ?
C7 N2 N3 104.69(18) . . ?
N2 N3 H3 123.6 . . ?
N2 N3 C9 112.77(19) . . ?
C9 N3 H3 123.6 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C2 C1 117.5(2) . . ?
N1 C2 C3 122.2(2) . . ?
C3 C2 C1 120.4(2) . . ?
C2 C3 H3A 120.4 . . ?
C4 C3 C2 119.2(2) . . ?
C4 C3 H3A 120.4 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.8(2) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 121.0 . . ?
C6 C5 C4 118.0(2) . . ?
C6 C5 H5 121.0 . . ?
N1 C6 C5 122.6(2) . . ?
N1 C6 C7 115.7(2) . . ?
C5 C6 C7 121.6(2) . . ?
N2 C7 C6 118.3(2) . . ?
N2 C7 C8 110.7(2) . . ?
C8 C7 C6 130.8(2) . . ?
C7 C8 H8 127.0 . . ?
C9 C8 C7 105.9(2) . . ?
C9 C8 H8 127.0 . . ?
N3 C9 C8 105.9(2) . . ?
N3 C9 C10 122.7(2) . . ?
C8 C9 C10 131.3(2) . . ?
C9 C10 C11 111.0(2) . . ?
C9 C10 C15 109.0(2) . . ?
C9 C10 C18 110.7(2) . . ?
C15 C10 C11 108.3(2) . . ?
C18 C10 C11 108.3(2) . . ?
C18 C10 C15 109.5(2) . . ?
C10 C11 H11A 109.6 . . ?
C10 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
C12 C11 C10 110.3(2) . . ?
C12 C11 H11A 109.6 . . ?
C12 C11 H11B 109.6 . . ?
C11 C12 H12 109.4 . . ?
C11 C12 C19 108.8(2) . . ?
C13 C12 C11 109.6(2) . . ?
C13 C12 H12 109.4 . . ?
C13 C12 C19 110.3(3) . . ?
C19 C12 H12 109.4 . . ?
C12 C13 H13A 109.9 . . ?
C12 C13 H13B 109.9 . . ?
C12 C13 C14 109.1(2) . . ?
H13A C13 H13B 108.3 . . ?
C14 C13 H13A 109.9 . . ?
C14 C13 H13B 109.9 . . ?
C13 C14 H14 109.3 . . ?
C13 C14 C15 109.9(3) . . ?
C15 C14 H14 109.3 . . ?
C16 C14 C13 110.0(3) . . ?
C16 C14 H14 109.3 . . ?
C16 C14 C15 109.0(3) . . ?
C10 C15 H15A 109.7 . . ?
C10 C15 H15B 109.7 . . ?
C14 C15 C10 109.9(2) . . ?
C14 C15 H15A 109.7 . . ?
C14 C15 H15B 109.7 . . ?
H15A C15 H15B 108.2 . . ?
C14 C16 H16A 109.7 . . ?
C14 C16 H16B 109.7 . . ?
C14 C16 C17 109.9(3) . . ?
H16A C16 H16B 108.2 . . ?
C17 C16 H16A 109.7 . . ?
C17 C16 H16B 109.7 . . ?
C16 C17 H17 109.4 . . ?
C16 C17 C18 109.7(3) . . ?
C18 C17 H17 109.4 . . ?
C19 C17 C16 109.5(3) . . ?
C19 C17 H17 109.4 . . ?
C19 C17 C18 109.4(2) . . ?
C10 C18 C17 109.7(2) . . ?
C10 C18 H18A 109.7 . . ?
C10 C18 H18B 109.7 . . ?
C17 C18 H18A 109.7 . . ?
C17 C18 H18B 109.7 . . ?
H18A C18 H18B 108.2 . . ?
C12 C19 H19A 109.8 . . ?
C12 C19 H19B 109.8 . . ?
C17 C19 C12 109.2(3) . . ?
C17 C19 H19A 109.8 . . ?
C17 C19 H19B 109.8 . . ?
H19A C19 H19B 108.3 . . ?
C21 C20 P1 118.3(2) . . ?
C25 C20 P1 123.0(2) . . ?
C25 C20 C21 118.7(3) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 C20 121.0(3) . . ?
C22 C21 H21 119.5 . . ?
C21 C22 H22 120.1 . . ?
C21 C22 C23 119.8(4) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.9(3) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 119.7 . . ?
C23 C24 C25 120.6(4) . . ?
C25 C24 H24 119.7 . . ?
C20 C25 C24 120.1(4) . . ?
C20 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C27 C26 P1 118.4(2) . . ?
C27 C26 C31 119.0(3) . . ?
C31 C26 P1 122.6(2) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.1(3) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 119.9 . . ?
C29 C28 C27 120.1(3) . . ?
C29 C28 H28 119.9 . . ?
C28 C29 H29 119.9 . . ?
C28 C29 C30 120.1(3) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.1(3) . . ?
C31 C30 H30 119.9 . . ?
C26 C31 H31 119.7 . . ?
C30 C31 C26 120.5(3) . . ?
C30 C31 H31 119.7 . . ?
C33 C32 P1 123.4(2) . . ?
C37 C32 P1 120.02(19) . . ?
C37 C32 C33 116.6(2) . . ?
C32 C33 H33 119.3 . . ?
C34 C33 C32 121.3(3) . . ?
C34 C33 H33 119.3 . . ?
C33 C34 H34 119.9 . . ?
C35 C34 C33 120.2(3) . . ?
C35 C34 H34 119.9 . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 120.0(3) . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 120.4 . . ?
C37 C36 C35 119.2(3) . . ?
C37 C36 H36 120.4 . . ?
C32 C37 O1 119.2(2) . . ?
C36 C37 O1 118.0(2) . . ?
C36 C37 C32 122.7(3) . . ?
O1 C38 C43 114.8(2) . . ?
C39 C38 O1 123.4(3) . . ?
C39 C38 C43 121.8(3) . . ?
C38 C39 H39 120.6 . . ?
C40 C39 C38 118.7(3) . . ?
C40 C39 H39 120.6 . . ?
C39 C40 H40 119.4 . . ?
C39 C40 C41 121.1(3) . . ?
C41 C40 H40 119.4 . . ?
C40 C41 H41 120.2 . . ?
C40 C41 C42 119.7(3) . . ?
C42 C41 H41 120.2 . . ?
C41 C42 H42 119.8 . . ?
C43 C42 C41 120.3(3) . . ?
C43 C42 H42 119.8 . . ?
C38 C43 P2 117.02(18) . . ?
C42 C43 P2 124.0(2) . . ?
C42 C43 C38 118.3(2) . . ?
C45 C44 P2 122.9(2) . . ?
C45 C44 C49 118.9(3) . . ?
C49 C44 P2 118.2(2) . . ?
C44 C45 H45 119.8 . . ?
C44 C45 C46 120.4(3) . . ?
C46 C45 H45 119.8 . . ?
C45 C46 H46 119.9 . . ?
C45 C46 C47 120.2(3) . . ?
C47 C46 H46 119.9 . . ?
C46 C47 H47 120.2 . . ?
C48 C47 C46 119.7(3) . . ?
C48 C47 H47 120.2 . . ?
C47 C48 H48 119.7 . . ?
C47 C48 C49 120.6(3) . . ?
C49 C48 H48 119.7 . . ?
C44 C49 H49 119.9 . . ?
C48 C49 C44 120.2(3) . . ?
C48 C49 H49 119.9 . . ?
C51 C50 P2 123.6(2) . . ?
C55 C50 P2 117.5(2) . . ?
C55 C50 C51 118.9(3) . . ?
C50 C51 H51 119.9 . . ?
C52 C51 C50 120.3(3) . . ?
C52 C51 H51 119.9 . . ?
C51 C52 H52 119.9 . . ?
C53 C52 C51 120.1(3) . . ?
C53 C52 H52 119.9 . . ?
C52 C53 H53 120.2 . . ?
C54 C53 C52 119.6(3) . . ?
C54 C53 H53 120.2 . . ?
C53 C54 H54 120.0 . . ?
C55 C54 C53 120.1(3) . . ?
C55 C54 H54 120.0 . . ?
C50 C55 H55 119.5 . . ?
C54 C55 C50 120.9(3) . . ?
C54 C55 H55 119.5 . . ?
F1 B1 F4 105.6(5) . . ?
F2 B1 F1 116.0(3) . . ?
F2 B1 F4 98.6(4) . . ?
F3 B1 F1 115.1(3) . . ?
F3 B1 F2 116.0(4) . . ?
F3 B1 F4 102.2(4) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.494 0.000 0.000 390.3 113.9 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mepyphcupop_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2052752'
loop_
_audit_author_name
_audit_author_address
'Chunhua Huang'
; Huaqiao University
China
;
_audit_update_record             
;
2020-12-28 deposited with the CCDC.	2021-02-08 downloaded from the CCDC.
;
_audit_creation_date             2020-12-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C51 H41 Cu N3 O P2, B F4'
_chemical_formula_sum            'C51 H41 B Cu F4 N3 O P2'
_chemical_formula_weight         924.16
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.6727(4)
_cell_length_b                   16.6030(5)
_cell_length_c                   14.0070(6)
_cell_angle_alpha                90
_cell_angle_beta                 97.6950(10)
_cell_angle_gamma                90
_cell_volume                     2229.21(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9856
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.067
_cell_measurement_theta_min      2.415
_shelx_estimated_absorpt_T_max   0.955
_shelx_estimated_absorpt_T_min   0.911
_exptl_absorpt_coefficient_mu    0.620
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6870
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0761 before and 0.0653 after correction. The Ratio of minimum to maximum transmission is 0.9214. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.153
_exptl_crystal_size_mid          0.147
_exptl_crystal_size_min          0.075
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            65560
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.507
_diffrn_reflns_theta_min         2.453
_diffrn_ambient_temperature      200.02
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.921
_reflns_Friedel_fraction_full    0.987
_reflns_Friedel_fraction_max     0.981
_reflns_number_gt                9334
_reflns_number_total             10115
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.515
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details 
;
 Flack x determined using 4057 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.001(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     569
_refine_ls_number_reflns         10115
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0393
_refine_ls_restrained_S_all      1.047
_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)+(0.0365P)²+1.5421P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0876
_refine_ls_wR_factor_ref         0.0936
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N3(H3), C2(H2), C3(H3A), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10),
 C11(H11), C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C20(H20), C21(H21),
  C22(H22), C23(H23), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30),
 C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C39(H39), C40(H40), C41(H41),
  C44(H44), C47(H47), C48(H48), C49(H49), C50(H50), C51(H51)
2.b Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.47996(4) 0.49317(3) 0.74752(3) 0.02616(11) Uani 1 1 d . . . . .
P1 P 0.51485(11) 0.62476(6) 0.78298(7) 0.0282(2) Uani 1 1 d . . . . .
P2 P 0.25768(9) 0.45279(5) 0.76092(6) 0.02385(19) Uani 1 1 d . . . . .
O1 O 0.3413(3) 0.57081(16) 0.9235(2) 0.0304(6) Uani 1 1 d . . . . .
N1 N 0.6228(3) 0.40318(19) 0.8128(2) 0.0271(7) Uani 1 1 d . . . . .
N2 N 0.5596(3) 0.4494(2) 0.6268(2) 0.0297(7) Uani 1 1 d . . . . .
N3 N 0.5679(3) 0.47074(19) 0.5347(2) 0.0325(8) Uani 1 1 d . . . . .
H3 H 0.514109 0.507244 0.502885 0.039 Uiso 1 1 calc R . . . .
C1 C 0.6351(4) 0.6426(3) 0.8930(3) 0.0342(9) Uani 1 1 d . . . . .
C2 C 0.7501(5) 0.5929(3) 0.9121(3) 0.0418(10) Uani 1 1 d . . . . .
H2 H 0.766982 0.552525 0.867013 0.050 Uiso 1 1 calc R . . . .
C3 C 0.8420(5) 0.6020(4) 0.9976(4) 0.0568(15) Uani 1 1 d . . . . .
H3A H 0.921478 0.568153 1.010836 0.068 Uiso 1 1 calc R . . . .
C4 C 0.8153(7) 0.6606(4) 1.0624(4) 0.071(2) Uani 1 1 d . . . . .
H4 H 0.876146 0.666658 1.121030 0.086 Uiso 1 1 calc R . . . .
C5 C 0.7022(8) 0.7103(5) 1.0431(5) 0.0747(19) Uani 1 1 d . . . . .
H5 H 0.685924 0.750948 1.088036 0.090 Uiso 1 1 calc R . . . .
C6 C 0.6114(6) 0.7017(3) 0.9589(4) 0.0567(14) Uani 1 1 d . . . . .
H6 H 0.532721 0.736164 0.946064 0.068 Uiso 1 1 calc R . . . .
C7 C 0.5738(4) 0.6926(2) 0.6946(3) 0.0351(9) Uani 1 1 d . . . . .
C8 C 0.6659(5) 0.7563(3) 0.7190(4) 0.0470(11) Uani 1 1 d . . . . .
H8 H 0.703937 0.765195 0.784250 0.056 Uiso 1 1 calc R . . . .
C9 C 0.7020(6) 0.8071(3) 0.6457(5) 0.0618(15) Uani 1 1 d . . . . .
H9 H 0.764298 0.850708 0.661967 0.074 Uiso 1 1 calc R . . . .
C10 C 0.6485(7) 0.7946(4) 0.5515(5) 0.0631(16) Uani 1 1 d . . . . .
H10 H 0.674674 0.828947 0.502779 0.076 Uiso 1 1 calc R . . . .
C11 C 0.5568(6) 0.7323(3) 0.5272(4) 0.0565(14) Uani 1 1 d . . . . .
H11 H 0.518229 0.724277 0.461873 0.068 Uiso 1 1 calc R . . . .
C12 C 0.5210(5) 0.6813(3) 0.5982(3) 0.0431(10) Uani 1 1 d . . . . .
H12 H 0.459146 0.637709 0.580719 0.052 Uiso 1 1 calc R . . . .
C13 C 0.3519(4) 0.6718(2) 0.8056(3) 0.0327(8) Uani 1 1 d . . . . .
C14 C 0.2909(5) 0.7376(3) 0.7541(4) 0.0446(11) Uani 1 1 d . . . . .
H14 H 0.342195 0.766154 0.711745 0.054 Uiso 1 1 calc R . . . .
C15 C 0.1562(6) 0.7619(3) 0.7641(4) 0.0526(13) Uani 1 1 d . . . . .
H15 H 0.114628 0.805602 0.726968 0.063 Uiso 1 1 calc R . . . .
C16 C 0.0825(5) 0.7223(3) 0.8281(4) 0.0468(11) Uani 1 1 d . . . . .
H16 H -0.009685 0.738949 0.834636 0.056 Uiso 1 1 calc R . . . .
C17 C 0.1418(4) 0.6590(3) 0.8823(3) 0.0375(9) Uani 1 1 d . . . . .
H17 H 0.092043 0.632696 0.927346 0.045 Uiso 1 1 calc R . . . .
C18 C 0.2745(4) 0.6342(2) 0.8703(3) 0.0299(8) Uani 1 1 d . . . . .
C19 C 0.2566(4) 0.5092(2) 0.9507(3) 0.0289(8) Uani 1 1 d . . . . .
C20 C 0.2330(4) 0.5061(3) 1.0451(3) 0.0390(10) Uani 1 1 d . . . . .
H20 H 0.270441 0.546176 1.089675 0.047 Uiso 1 1 calc R . . . .
C21 C 0.1528(5) 0.4430(3) 1.0746(3) 0.0488(11) Uani 1 1 d . . . . .
H21 H 0.136628 0.439441 1.139926 0.059 Uiso 1 1 calc R . . . .
C22 C 0.0978(6) 0.3863(3) 1.0096(4) 0.0493(12) Uani 1 1 d . . . . .
H22 H 0.040156 0.344786 1.029333 0.059 Uiso 1 1 calc R . . . .
C23 C 0.1255(5) 0.3888(3) 0.9145(3) 0.0382(10) Uani 1 1 d . . . . .
H23 H 0.088200 0.348264 0.870493 0.046 Uiso 1 1 calc R . . . .
C24 C 0.2072(4) 0.4501(2) 0.8829(3) 0.0279(7) Uani 1 1 d . . . . .
C25 C 0.2221(4) 0.3505(2) 0.7169(3) 0.0283(8) Uani 1 1 d . . . . .
C26 C 0.0939(5) 0.3262(3) 0.6689(4) 0.0437(11) Uani 1 1 d . . . . .
H26 H 0.019976 0.363999 0.656495 0.052 Uiso 1 1 calc R . . . .
C27 C 0.0731(5) 0.2467(3) 0.6387(4) 0.0506(12) Uani 1 1 d . . . . .
H27 H -0.015100 0.230385 0.606426 0.061 Uiso 1 1 calc R . . . .
C28 C 0.1802(5) 0.1916(3) 0.6556(3) 0.0414(10) Uani 1 1 d . . . . .
H28 H 0.165108 0.137262 0.635521 0.050 Uiso 1 1 calc R . . . .
C29 C 0.3082(5) 0.2148(3) 0.7011(3) 0.0417(10) Uani 1 1 d . . . . .
H29 H 0.382193 0.176860 0.712066 0.050 Uiso 1 1 calc R . . . .
C30 C 0.3292(5) 0.2941(2) 0.7310(3) 0.0346(9) Uani 1 1 d . . . . .
H30 H 0.418468 0.310177 0.761702 0.041 Uiso 1 1 calc R . . . .
C31 C 0.1176(4) 0.5116(2) 0.6942(3) 0.0270(8) Uani 1 1 d . . . . .
C32 C -0.0143(4) 0.5191(2) 0.7217(3) 0.0347(9) Uani 1 1 d . . . . .
H32 H -0.034382 0.492935 0.778600 0.042 Uiso 1 1 calc R . . . .
C33 C -0.1168(5) 0.5640(3) 0.6680(3) 0.0388(10) Uani 1 1 d . . . . .
H33 H -0.206540 0.568411 0.688046 0.047 Uiso 1 1 calc R . . . .
C34 C -0.0895(5) 0.6022(3) 0.5855(4) 0.0482(12) Uani 1 1 d . . . . .
H34 H -0.159325 0.633986 0.549209 0.058 Uiso 1 1 calc R . . . .
C35 C 0.0405(5) 0.5940(3) 0.5558(4) 0.0547(13) Uani 1 1 d . . . . .
H35 H 0.058778 0.618929 0.497742 0.066 Uiso 1 1 calc R . . . .
C36 C 0.1445(5) 0.5496(3) 0.6100(3) 0.0414(10) Uani 1 1 d . . . . .
H36 H 0.234070 0.545106 0.589706 0.050 Uiso 1 1 calc R . . . .
C37 C 0.5720(5) 0.4206(3) 0.9776(3) 0.0433(10) Uani 1 1 d . . . . .
H37A H 0.560257 0.477172 0.958344 0.065 Uiso 1 1 calc GR . . . .
H37B H 0.630191 0.417174 1.040345 0.065 Uiso 1 1 calc GR . . . .
H37C H 0.480446 0.396712 0.982183 0.065 Uiso 1 1 calc GR . . . .
C38 C 0.6408(4) 0.3758(2) 0.9042(3) 0.0313(8) Uani 1 1 d . . . . .
C39 C 0.7181(5) 0.3070(3) 0.9296(4) 0.0455(11) Uani 1 1 d . . . . .
H39 H 0.731257 0.289469 0.994717 0.055 Uiso 1 1 calc R . . . .
C40 C 0.7759(6) 0.2639(3) 0.8611(4) 0.0523(13) Uani 1 1 d . . . . .
H40 H 0.827168 0.216045 0.878283 0.063 Uiso 1 1 calc R . . . .
C41 C 0.7586(5) 0.2911(3) 0.7666(4) 0.0428(10) Uani 1 1 d . . . . .
H41 H 0.797920 0.262798 0.717852 0.051 Uiso 1 1 calc R . . . .
C42 C 0.6819(4) 0.3611(2) 0.7455(3) 0.0295(8) Uani 1 1 d . . . . .
C43 C 0.6582(4) 0.3939(2) 0.6476(3) 0.0288(8) Uani 1 1 d . . . . .
C44 C 0.7279(4) 0.3783(2) 0.5683(3) 0.0331(8) Uani 1 1 d . . . . .
H44 H 0.800687 0.340509 0.564400 0.040 Uiso 1 1 calc R . . . .
C45 C 0.6682(4) 0.4295(2) 0.4971(3) 0.0321(8) Uani 1 1 d . . . . .
C46 C 0.7058(5) 0.4468(3) 0.4004(3) 0.0377(9) Uani 1 1 d . . . . .
C47 C 0.8468(5) 0.4506(3) 0.3890(4) 0.0453(11) Uani 1 1 d . . . . .
H47 H 0.916678 0.439507 0.441713 0.054 Uiso 1 1 calc R . . . .
C48 C 0.8835(7) 0.4707(3) 0.2997(4) 0.0619(16) Uani 1 1 d . . . . .
H48 H 0.979267 0.473393 0.291412 0.074 Uiso 1 1 calc R . . . .
C49 C 0.7832(8) 0.4867(4) 0.2229(4) 0.0684(17) Uani 1 1 d . . . . .
H49 H 0.809921 0.500322 0.162067 0.082 Uiso 1 1 calc R . . . .
C50 C 0.6446(8) 0.4832(4) 0.2341(4) 0.0713(18) Uani 1 1 d . . . . .
H50 H 0.575593 0.494558 0.180973 0.086 Uiso 1 1 calc R . . . .
C51 C 0.6044(6) 0.4629(3) 0.3232(3) 0.0536(13) Uani 1 1 d . . . . .
H51 H 0.508328 0.460232 0.330735 0.064 Uiso 1 1 calc R . . . .
F1 F 0.3581(5) 0.5631(4) 0.4260(3) 0.119(2) Uani 1 1 d . . . . .
F2 F 0.1777(5) 0.6276(3) 0.3503(4) 0.1150(19) Uani 1 1 d . . . . .
F3 F 0.3667(5) 0.6071(3) 0.2778(4) 0.127(2) Uani 1 1 d . . . . .
F4 F 0.2395(6) 0.5059(4) 0.3020(5) 0.156(3) Uani 1 1 d . . . . .
B1 B 0.2849(6) 0.5791(4) 0.3416(5) 0.0531(14) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 P1 2.2559(10) . ?
Cu1 P2 2.2838(10) . ?
Cu1 N1 2.154(3) . ?
Cu1 N2 2.081(3) . ?
P1 C1 1.826(4) . ?
P1 C7 1.821(4) . ?
P1 C13 1.824(4) . ?
P2 C24 1.840(4) . ?
P2 C25 1.824(4) . ?
P2 C31 1.823(4) . ?
O1 C18 1.397(5) . ?
O1 C19 1.395(4) . ?
N1 C38 1.347(5) . ?
N1 C42 1.359(5) . ?
N2 N3 1.350(4) . ?
N2 C43 1.330(5) . ?
N3 H3 0.8800 . ?
N3 C45 1.351(5) . ?
C1 C2 1.382(7) . ?
C1 C6 1.387(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.401(7) . ?
C3 H3A 0.9500 . ?
C3 C4 1.379(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.367(10) . ?
C5 H5 0.9500 . ?
C5 C6 1.381(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.395(6) . ?
C7 C12 1.391(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.408(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.367(9) . ?
C10 H10 0.9500 . ?
C10 C11 1.374(9) . ?
C11 H11 0.9500 . ?
C11 C12 1.386(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.396(6) . ?
C13 C18 1.397(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.389(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.383(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.376(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.379(6) . ?
C19 C20 1.373(5) . ?
C19 C24 1.404(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.399(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.368(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.394(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.396(6) . ?
C25 C26 1.390(6) . ?
C25 C30 1.390(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.392(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.378(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.370(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.389(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.387(6) . ?
C31 C36 1.392(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.380(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.374(7) . ?
C34 H34 0.9500 . ?
C34 C35 1.383(7) . ?
C35 H35 0.9500 . ?
C35 C36 1.389(6) . ?
C36 H36 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C37 C38 1.495(6) . ?
C38 C39 1.386(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.373(7) . ?
C40 H40 0.9500 . ?
C40 C41 1.388(7) . ?
C41 H41 0.9500 . ?
C41 C42 1.388(6) . ?
C42 C43 1.465(6) . ?
C43 C44 1.398(6) . ?
C44 H44 0.9500 . ?
C44 C45 1.377(6) . ?
C45 C46 1.477(6) . ?
C46 C47 1.395(7) . ?
C46 C51 1.386(7) . ?
C47 H47 0.9500 . ?
C47 C48 1.386(7) . ?
C48 H48 0.9500 . ?
C48 C49 1.374(9) . ?
C49 H49 0.9500 . ?
C49 C50 1.372(9) . ?
C50 H50 0.9500 . ?
C50 C51 1.397(7) . ?
C51 H51 0.9500 . ?
F1 B1 1.321(7) . ?
F2 B1 1.331(7) . ?
F3 B1 1.354(8) . ?
F4 B1 1.383(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Cu1 P2 112.39(4) . . ?
N1 Cu1 P1 120.65(9) . . ?
N1 Cu1 P2 108.60(9) . . ?
N2 Cu1 P1 117.14(10) . . ?
N2 Cu1 P2 114.81(10) . . ?
N2 Cu1 N1 79.42(12) . . ?
C1 P1 Cu1 113.74(14) . . ?
C7 P1 Cu1 120.07(14) . . ?
C7 P1 C1 104.5(2) . . ?
C7 P1 C13 102.10(19) . . ?
C13 P1 Cu1 110.20(13) . . ?
C13 P1 C1 104.6(2) . . ?
C24 P2 Cu1 116.97(13) . . ?
C25 P2 Cu1 112.50(13) . . ?
C25 P2 C24 103.27(18) . . ?
C31 P2 Cu1 116.34(12) . . ?
C31 P2 C24 102.58(17) . . ?
C31 P2 C25 103.42(17) . . ?
C19 O1 C18 116.8(3) . . ?
C38 N1 Cu1 129.1(3) . . ?
C38 N1 C42 118.2(3) . . ?
C42 N1 Cu1 111.6(2) . . ?
N3 N2 Cu1 139.5(3) . . ?
C43 N2 Cu1 113.4(3) . . ?
C43 N2 N3 105.0(3) . . ?
N2 N3 H3 123.9 . . ?
N2 N3 C45 112.1(3) . . ?
C45 N3 H3 123.9 . . ?
C2 C1 P1 118.2(3) . . ?
C2 C1 C6 119.6(4) . . ?
C6 C1 P1 122.2(4) . . ?
C1 C2 H2 119.9 . . ?
C1 C2 C3 120.2(5) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3A 120.5 . . ?
C4 C3 C2 119.0(6) . . ?
C4 C3 H3A 120.5 . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.8(5) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.4(6) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 H6 120.0 . . ?
C5 C6 C1 119.9(6) . . ?
C5 C6 H6 120.0 . . ?
C8 C7 P1 123.4(4) . . ?
C12 C7 P1 117.9(3) . . ?
C12 C7 C8 118.6(4) . . ?
C7 C8 H8 120.4 . . ?
C7 C8 C9 119.2(5) . . ?
C9 C8 H8 120.4 . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.9(5) . . ?
C10 C9 H9 119.6 . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.1(5) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.8(5) . . ?
C12 C11 H11 120.1 . . ?
C7 C12 H12 119.3 . . ?
C11 C12 C7 121.3(5) . . ?
C11 C12 H12 119.3 . . ?
C14 C13 P1 124.1(3) . . ?
C14 C13 C18 117.3(4) . . ?
C18 C13 P1 118.2(3) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.9(4) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 119.9(5) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.5(4) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 120.4 . . ?
C16 C17 C18 119.1(4) . . ?
C18 C17 H17 120.4 . . ?
O1 C18 C13 115.6(3) . . ?
C17 C18 O1 122.1(4) . . ?
C17 C18 C13 122.3(4) . . ?
O1 C19 C24 119.1(3) . . ?
C20 C19 O1 118.0(3) . . ?
C20 C19 C24 122.7(4) . . ?
C19 C20 H20 120.6 . . ?
C19 C20 C21 118.9(4) . . ?
C21 C20 H20 120.6 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.0(4) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C23 120.6(4) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 119.5 . . ?
C22 C23 C24 120.9(4) . . ?
C24 C23 H23 119.5 . . ?
C19 C24 P2 120.2(3) . . ?
C23 C24 P2 122.9(3) . . ?
C23 C24 C19 116.8(4) . . ?
C26 C25 P2 123.4(3) . . ?
C26 C25 C30 118.2(4) . . ?
C30 C25 P2 118.4(3) . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.4(4) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.2(4) . . ?
C28 C27 H27 119.9 . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.3(4) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 120.2 . . ?
C28 C29 C30 119.6(4) . . ?
C30 C29 H29 120.2 . . ?
C25 C30 H30 119.3 . . ?
C29 C30 C25 121.3(4) . . ?
C29 C30 H30 119.3 . . ?
C32 C31 P2 123.6(3) . . ?
C32 C31 C36 118.6(4) . . ?
C36 C31 P2 117.8(3) . . ?
C31 C32 H32 119.4 . . ?
C33 C32 C31 121.2(4) . . ?
C33 C32 H32 119.4 . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.1(4) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 120.2 . . ?
C33 C34 C35 119.5(4) . . ?
C35 C34 H34 120.2 . . ?
C34 C35 H35 119.7 . . ?
C34 C35 C36 120.6(4) . . ?
C36 C35 H35 119.7 . . ?
C31 C36 H36 120.0 . . ?
C35 C36 C31 120.0(4) . . ?
C35 C36 H36 120.0 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
N1 C38 C37 118.2(4) . . ?
N1 C38 C39 121.2(4) . . ?
C39 C38 C37 120.5(4) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 C38 120.4(4) . . ?
C40 C39 H39 119.8 . . ?
C39 C40 H40 120.4 . . ?
C39 C40 C41 119.2(4) . . ?
C41 C40 H40 120.4 . . ?
C40 C41 H41 121.0 . . ?
C40 C41 C42 118.0(4) . . ?
C42 C41 H41 121.0 . . ?
N1 C42 C41 123.0(4) . . ?
N1 C42 C43 115.5(3) . . ?
C41 C42 C43 121.5(4) . . ?
N2 C43 C42 118.7(3) . . ?
N2 C43 C44 111.3(4) . . ?
C44 C43 C42 130.0(4) . . ?
C43 C44 H44 127.5 . . ?
C45 C44 C43 105.1(4) . . ?
C45 C44 H44 127.5 . . ?
N3 C45 C44 106.5(4) . . ?
N3 C45 C46 122.5(4) . . ?
C44 C45 C46 130.7(4) . . ?
C47 C46 C45 118.6(4) . . ?
C51 C46 C45 121.2(4) . . ?
C51 C46 C47 120.1(4) . . ?
C46 C47 H47 120.4 . . ?
C48 C47 C46 119.1(5) . . ?
C48 C47 H47 120.4 . . ?
C47 C48 H48 119.5 . . ?
C49 C48 C47 120.9(6) . . ?
C49 C48 H48 119.5 . . ?
C48 C49 H49 120.0 . . ?
C50 C49 C48 120.0(5) . . ?
C50 C49 H49 120.0 . . ?
C49 C50 H50 119.8 . . ?
C49 C50 C51 120.4(6) . . ?
C51 C50 H50 119.8 . . ?
C46 C51 C50 119.4(5) . . ?
C46 C51 H51 120.3 . . ?
C50 C51 H51 120.3 . . ?
F1 B1 F2 111.7(6) . . ?
F1 B1 F3 111.7(6) . . ?
F1 B1 F4 106.6(6) . . ?
F2 B1 F3 112.6(5) . . ?
F2 B1 F4 111.0(6) . . ?
F3 B1 F4 102.7(6) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
