# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_MVC154_0m
_database_code_depnum_ccdc_archive 'CCDC 1522132'
_audit_update_record             
;
2016-12-12 deposited with the CCDC.
2017-04-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H56 B Cl2 Cu F4 N2 O4 P2'
_chemical_formula_weight         1104.21

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'
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'
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'

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

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

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

_cell_length_a                   10.3039(8)
_cell_length_b                   14.7177(12)
_cell_length_c                   18.7453(14)
_cell_angle_alpha                74.574(3)
_cell_angle_beta                 87.910(3)
_cell_angle_gamma                74.470(3)
_cell_volume                     2638.4(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    9955
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      26.33

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_F_000             1144
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.30
_exptl_absorpt_coefficient_mu    0.638
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.878
_exptl_absorpt_correction_T_max  0.952
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37850
_diffrn_reflns_av_unetI/netI     0.0560
_diffrn_reflns_av_R_equivalents  0.0572
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.128
_diffrn_reflns_theta_max         26.436
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10728
_reflns_number_gt                8578
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    CrystalMaker
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1649P)²+8.0064P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0083(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         10728
_refine_ls_number_parameters     650
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0849
_refine_ls_R_factor_gt           0.0680
_refine_ls_wR_factor_ref         0.2132
_refine_ls_wR_factor_gt          0.1888
_refine_ls_goodness_of_fit_ref   0.848
_refine_ls_restrained_S_all      0.848
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.46672(4) 0.37166(3) 0.30581(2) 0.01768(16) Uani 1 1 d . . . . .
N1 N 0.4971(3) 0.2216(2) 0.34495(16) 0.0189(6) Uani 1 1 d . . . . .
N2 N 0.6375(3) 0.3365(2) 0.36870(16) 0.0173(6) Uani 1 1 d . . . . .
P1 P 0.28953(9) 0.46506(6) 0.34962(5) 0.0166(2) Uani 1 1 d . . . . .
P2 P 0.49413(10) 0.41221(7) 0.18274(5) 0.0216(2) Uani 1 1 d . . . . .
C1 C 0.2834(4) 0.5941(3) 0.3350(2) 0.0205(7) Uani 1 1 d . . . . .
C2 C 0.2484(4) 0.6453(3) 0.3888(2) 0.0230(7) Uani 1 1 d . . . . .
H2A H 0.2196 0.6144 0.4355 0.028 Uiso 1 1 calc R U . . .
C3 C 0.2555(4) 0.7418(3) 0.3740(2) 0.0255(8) Uani 1 1 d . . . . .
H3A H 0.2298 0.7766 0.4106 0.031 Uiso 1 1 calc R U . . .
C4 C 0.2995(4) 0.7878(3) 0.3069(2) 0.0260(8) Uani 1 1 d . . . . .
H4A H 0.3064 0.8529 0.2984 0.031 Uiso 1 1 calc R U . . .
C5 C 0.3339(4) 0.7389(3) 0.2514(2) 0.0239(8) Uani 1 1 d . . . . .
C6 C 0.3222(4) 0.6442(3) 0.2671(2) 0.0225(7) Uani 1 1 d . . . . .
C7 C 0.3742(5) 0.7860(3) 0.1744(2) 0.0320(9) Uani 1 1 d . . . . .
C8 C 0.4659(4) 0.7055(3) 0.1447(2) 0.0288(9) Uani 1 1 d . . . . .
C9 C 0.5689(4) 0.7184(3) 0.0950(2) 0.0337(10) Uani 1 1 d . . . . .
H9A H 0.5874 0.7804 0.0797 0.040 Uiso 1 1 calc R U . . .
C10 C 0.6435(4) 0.6430(3) 0.0682(2) 0.0341(10) Uani 1 1 d . . . . .
H10A H 0.7116 0.6542 0.0340 0.041 Uiso 1 1 calc R U . . .
C11 C 0.6211(4) 0.5499(3) 0.0903(2) 0.0282(8) Uani 1 1 d . . . . .
H11A H 0.6746 0.4983 0.0718 0.034 Uiso 1 1 calc R U . . .
C12 C 0.5191(4) 0.5333(3) 0.1398(2) 0.0247(8) Uani 1 1 d . . . . .
C13 C 0.4450(4) 0.6123(3) 0.1648(2) 0.0244(8) Uani 1 1 d . . . . .
C14 C 0.2437(5) 0.8311(3) 0.1245(3) 0.0432(11) Uani 1 1 d . . . . .
H14A H 0.2002 0.7797 0.1238 0.065 Uiso 1 1 calc R U . . .
H14B H 0.2665 0.8608 0.0740 0.065 Uiso 1 1 calc R U . . .
H14C H 0.1819 0.8813 0.1440 0.065 Uiso 1 1 calc R U . . .
C15 C 0.4397(6) 0.8676(4) 0.1743(3) 0.0533(14) Uani 1 1 d . . . . .
H15A H 0.5223 0.8406 0.2057 0.080 Uiso 1 1 calc R U . . .
H15B H 0.3770 0.9178 0.1935 0.080 Uiso 1 1 calc R U . . .
H15C H 0.4618 0.8970 0.1236 0.080 Uiso 1 1 calc R U . . .
C16 C 0.2751(3) 0.4261(2) 0.45024(18) 0.0163(7) Uani 1 1 d . . . . .
C17 C 0.3890(3) 0.4127(2) 0.4948(2) 0.0193(7) Uani 1 1 d . . . . .
H17A H 0.4693 0.4244 0.4724 0.023 Uiso 1 1 calc R U . . .
C18 C 0.3847(4) 0.3825(3) 0.5712(2) 0.0218(7) Uani 1 1 d . . . . .
H18A H 0.4613 0.3753 0.6010 0.026 Uiso 1 1 calc R U . . .
C19 C 0.2692(4) 0.3626(3) 0.6045(2) 0.0231(7) Uani 1 1 d . . . . .
H19A H 0.2670 0.3409 0.6569 0.028 Uiso 1 1 calc R U . . .
C20 C 0.1572(4) 0.3746(3) 0.5608(2) 0.0255(8) Uani 1 1 d . . . . .
H20A H 0.0779 0.3612 0.5834 0.031 Uiso 1 1 calc R U . . .
C21 C 0.1598(4) 0.4063(3) 0.4840(2) 0.0229(7) Uani 1 1 d . . . . .
H21A H 0.0824 0.4145 0.4545 0.027 Uiso 1 1 calc R U . . .
C22 C 0.1289(3) 0.4692(3) 0.30916(19) 0.0194(7) Uani 1 1 d . . . . .
C23 C 0.1082(4) 0.3791(3) 0.3078(2) 0.0225(7) Uani 1 1 d . . . . .
H23A H 0.1724 0.3199 0.3315 0.027 Uiso 1 1 calc R U . . .
C24 C -0.0057(4) 0.3764(3) 0.2719(2) 0.0264(8) Uani 1 1 d . . . . .
H24A H -0.0195 0.3153 0.2714 0.032 Uiso 1 1 calc R U . . .
C25 C -0.0994(4) 0.4628(3) 0.2369(2) 0.0268(8) Uani 1 1 d . . . . .
H25A H -0.1767 0.4611 0.2116 0.032 Uiso 1 1 calc R U . . .
C26 C -0.0795(4) 0.5516(3) 0.2389(2) 0.0271(8) Uani 1 1 d . . . . .
H26A H -0.1441 0.6108 0.2155 0.032 Uiso 1 1 calc R U . . .
C27 C 0.0343(4) 0.5549(3) 0.2751(2) 0.0240(8) Uani 1 1 d . . . . .
H27A H 0.0469 0.6161 0.2763 0.029 Uiso 1 1 calc R U . . .
C28 C 0.6340(4) 0.3321(3) 0.1474(2) 0.0257(8) Uani 1 1 d . . . . .
C29 C 0.6375(5) 0.3278(3) 0.0734(2) 0.0341(9) Uani 1 1 d . . . . .
H29A H 0.5625 0.3638 0.0404 0.041 Uiso 1 1 calc R U . . .
C30 C 0.7502(5) 0.2711(4) 0.0489(3) 0.0416(11) Uani 1 1 d . . . . .
H30A H 0.7537 0.2702 -0.0016 0.050 Uiso 1 1 calc R U . . .
C31 C 0.8591(5) 0.2151(4) 0.0975(3) 0.0440(12) Uani 1 1 d . . . . .
H31A H 0.9354 0.1752 0.0803 0.053 Uiso 1 1 calc R U . . .
C32 C 0.8555(4) 0.2179(4) 0.1707(3) 0.0371(10) Uani 1 1 d . . . . .
H32A H 0.9293 0.1799 0.2040 0.045 Uiso 1 1 calc R U . . .
C33 C 0.7435(4) 0.2765(3) 0.1954(2) 0.0285(8) Uani 1 1 d . . . . .
H33A H 0.7415 0.2787 0.2456 0.034 Uiso 1 1 calc R U . . .
C34 C 0.3448(4) 0.4055(3) 0.13684(19) 0.0254(8) Uani 1 1 d . . . . .
C35 C 0.3280(4) 0.3112(3) 0.1461(2) 0.0293(9) Uani 1 1 d . . . . .
H35A H 0.3986 0.2551 0.1684 0.035 Uiso 1 1 calc R U . . .
C36 C 0.2080(5) 0.3002(3) 0.1226(2) 0.0349(10) Uani 1 1 d . . . . .
H36A H 0.1967 0.2366 0.1290 0.042 Uiso 1 1 calc R U . . .
C37 C 0.1058(5) 0.3812(4) 0.0901(2) 0.0366(10) Uani 1 1 d . . . . .
H37A H 0.0235 0.3734 0.0747 0.044 Uiso 1 1 calc R U . . .
C38 C 0.1223(4) 0.4740(4) 0.0798(2) 0.0360(10) Uani 1 1 d . . . . .
H38A H 0.0519 0.5297 0.0566 0.043 Uiso 1 1 calc R U . . .
C39 C 0.2425(4) 0.4859(3) 0.1034(2) 0.0303(9) Uani 1 1 d . . . . .
H39A H 0.2534 0.5498 0.0964 0.036 Uiso 1 1 calc R U . . .
C40 C 0.4204(4) 0.1653(3) 0.3337(2) 0.0208(7) Uani 1 1 d . . . . .
H40A H 0.3407 0.1967 0.3033 0.025 Uiso 1 1 calc R U . . .
C41 C 0.4489(4) 0.0658(3) 0.3630(2) 0.0227(7) Uani 1 1 d . . . . .
H41A H 0.3909 0.0299 0.3531 0.027 Uiso 1 1 calc R U . . .
C42 C 0.5647(4) 0.0195(3) 0.4073(2) 0.0226(7) Uani 1 1 d . . . . .
C43 C 0.6484(4) 0.0755(3) 0.4194(2) 0.0230(8) Uani 1 1 d . . . . .
H43A H 0.7291 0.0452 0.4490 0.028 Uiso 1 1 calc R U . . .
C44 C 0.6120(3) 0.1754(2) 0.38776(19) 0.0183(7) Uani 1 1 d . . . . .
C45 C 0.6926(3) 0.2400(2) 0.40034(19) 0.0174(7) Uani 1 1 d . . . . .
C46 C 0.8131(4) 0.2051(3) 0.4412(2) 0.0215(7) Uani 1 1 d . . . . .
H46A H 0.8506 0.1369 0.4615 0.026 Uiso 1 1 calc R U . . .
C47 C 0.8786(4) 0.2726(3) 0.4519(2) 0.0219(7) Uani 1 1 d . . . . .
C48 C 0.8203(4) 0.3720(3) 0.4211(2) 0.0207(7) Uani 1 1 d . . . . .
H48A H 0.8615 0.4194 0.4286 0.025 Uiso 1 1 calc R U . . .
C49 C 0.7029(4) 0.3998(3) 0.37988(19) 0.0187(7) Uani 1 1 d . . . . .
H49A H 0.6651 0.4676 0.3579 0.022 Uiso 1 1 calc R U . . .
C50 C 0.5225(4) -0.1370(3) 0.4287(2) 0.0298(9) Uani 1 1 d . . . . .
H50A H 0.5618 -0.2051 0.4565 0.045 Uiso 1 1 calc R U . . .
H50B H 0.5190 -0.1329 0.3757 0.045 Uiso 1 1 calc R U . . .
H50C H 0.4311 -0.1139 0.4451 0.045 Uiso 1 1 calc R U . . .
C51 C 1.0632(4) 0.1470(3) 0.5202(3) 0.0376(10) Uani 1 1 d . . . . .
H51A H 1.1457 0.1406 0.5477 0.056 Uiso 1 1 calc R U . . .
H51B H 1.0865 0.1169 0.4790 0.056 Uiso 1 1 calc R U . . .
H51C H 1.0042 0.1140 0.5533 0.056 Uiso 1 1 calc R U . . .
C52 C 0.6226(5) 1.0513(4) 0.1709(3) 0.0459(12) Uani 1 1 d . . . . .
H52A H 0.6473 1.1048 0.1852 0.055 Uiso 1 1 calc R U . . .
H52B H 0.5474 1.0352 0.2016 0.055 Uiso 1 1 calc R U . . .
C53 C 0.5790(6) 1.0840(4) 0.0880(3) 0.0563(14) Uani 1 1 d . . . . .
H53A H 0.5014 1.1418 0.0788 0.084 Uiso 1 1 calc R U . . .
H53B H 0.5539 1.0308 0.0745 0.084 Uiso 1 1 calc R U . . .
H53C H 0.6539 1.1000 0.0581 0.084 Uiso 1 1 calc R U . . .
C54 C 0.7798(6) 0.9334(5) 0.2582(3) 0.0571(15) Uani 1 1 d . . . . .
H54A H 0.7059 0.9171 0.2899 0.068 Uiso 1 1 calc R U . . .
H54B H 0.8086 0.9845 0.2737 0.068 Uiso 1 1 calc R U . . .
C55 C 0.9001(6) 0.8409(5) 0.2673(3) 0.0562(14) Uani 1 1 d . . . . .
H55A H 0.9326 0.8164 0.3192 0.084 Uiso 1 1 calc R U . . .
H55B H 0.9730 0.8575 0.2359 0.084 Uiso 1 1 calc R U . . .
H55C H 0.8707 0.7902 0.2526 0.084 Uiso 1 1 calc R U . . .
O1 O 0.3444(3) 0.59373(19) 0.21298(14) 0.0231(6) Uani 1 1 d . . . . .
O2 O 0.6047(3) -0.07680(19) 0.44158(17) 0.0297(6) Uani 1 1 d . . . . .
O3 O 0.9946(3) 0.24890(19) 0.49166(17) 0.0299(6) Uani 1 1 d . . . . .
O4 O 0.7335(4) 0.9690(3) 0.18257(19) 0.0452(8) Uani 1 1 d . . . . .
C1S C 0.8809(6) 0.8723(4) 0.0532(4) 0.0573(14) Uani 1 1 d . . . . .
H1SA H 0.8341 0.8975 0.0939 0.069 Uiso 1 1 calc R U . . .
H1SB H 0.9563 0.9026 0.0389 0.069 Uiso 1 1 calc R U . . .
Cl1 Cl 0.94489(15) 0.74416(10) 0.08411(8) 0.0567(4) Uani 1 1 d . . . . .
Cl2 Cl 0.7698(2) 0.90418(11) -0.02177(8) 0.0680(4) Uani 1 1 d . . . . .
B1 B 0.1054(5) 0.0476(4) 0.3375(4) 0.0433(13) Uani 1 1 d . . . . .
F1 F 0.1115(3) 0.1401(2) 0.3387(2) 0.0622(9) Uani 1 1 d . . . . .
F2 F 0.1624(5) 0.0279(3) 0.2754(2) 0.0904(14) Uani 1 1 d . . . . .
F3 F 0.1765(3) -0.02167(19) 0.3987(2) 0.0553(9) Uani 1 1 d . . . . .
F4 F -0.0283(3) 0.0469(2) 0.3398(2) 0.0605(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 N2 2.023(3) . ?
Cu1 N1 2.074(3) . ?
Cu1 P1 2.2460(10) . ?
Cu1 P2 2.2512(10) . ?
N1 C40 1.346(4) . ?
N1 C44 1.362(5) . ?
N2 C49 1.348(4) . ?
N2 C45 1.355(4) . ?
P1 C22 1.825(4) . ?
P1 C1 1.830(4) . ?
P1 C16 1.833(3) . ?
P2 C28 1.829(4) . ?
P2 C12 1.832(4) . ?
P2 C34 1.828(4) . ?
C1 C6 1.395(5) . ?
C1 C2 1.396(5) . ?
C2 C3 1.395(5) . ?
C3 C4 1.385(6) . ?
C4 C5 1.400(6) . ?
C5 C6 1.383(5) . ?
C5 C7 1.521(5) . ?
C6 O1 1.387(4) . ?
C7 C8 1.524(6) . ?
C7 C15 1.527(5) . ?
C7 C14 1.552(7) . ?
C8 C13 1.395(5) . ?
C8 C9 1.404(6) . ?
C9 C10 1.374(7) . ?
C10 C11 1.401(6) . ?
C11 C12 1.404(5) . ?
C12 C13 1.394(6) . ?
C13 O1 1.385(4) . ?
C16 C21 1.389(5) . ?
C16 C17 1.404(5) . ?
C17 C18 1.385(5) . ?
C18 C19 1.388(5) . ?
C19 C20 1.384(5) . ?
C20 C21 1.392(5) . ?
C22 C27 1.381(5) . ?
C22 C23 1.404(5) . ?
C23 C24 1.389(5) . ?
C24 C25 1.388(6) . ?
C25 C26 1.387(6) . ?
C26 C27 1.394(5) . ?
C28 C29 1.403(5) . ?
C28 C33 1.393(6) . ?
C29 C30 1.379(7) . ?
C30 C31 1.395(7) . ?
C31 C32 1.383(6) . ?
C32 C33 1.389(6) . ?
C34 C39 1.375(6) . ?
C34 C35 1.409(5) . ?
C35 C36 1.390(6) . ?
C36 C37 1.374(7) . ?
C37 C38 1.383(7) . ?
C38 C39 1.400(6) . ?
C40 C41 1.373(5) . ?
C41 C42 1.383(5) . ?
C42 O2 1.346(4) . ?
C42 C43 1.404(5) . ?
C43 C44 1.382(5) . ?
C44 C45 1.485(4) . ?
C45 C46 1.382(5) . ?
C46 C47 1.398(5) . ?
C47 O3 1.345(5) . ?
C47 C48 1.393(5) . ?
C48 C49 1.365(5) . ?
C50 O2 1.446(4) . ?
C51 O3 1.438(5) . ?
C52 O4 1.400(6) . ?
C52 C53 1.545(8) . ?
C54 O4 1.425(7) . ?
C54 C55 1.552(9) . ?
C1S Cl2 1.727(7) . ?
C1S Cl1 1.763(6) . ?
B1 F2 1.350(7) . ?
B1 F3 1.390(7) . ?
B1 F4 1.379(6) . ?
B1 F1 1.385(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cu1 N1 79.81(11) . . ?
N2 Cu1 P1 112.83(9) . . ?
N1 Cu1 P1 116.32(9) . . ?
N2 Cu1 P2 114.94(8) . . ?
N1 Cu1 P2 109.87(9) . . ?
P1 Cu1 P2 117.42(4) . . ?
C40 N1 C44 117.0(3) . . ?
C40 N1 Cu1 129.2(3) . . ?
C44 N1 Cu1 113.8(2) . . ?
C49 N2 C45 117.5(3) . . ?
C49 N2 Cu1 126.0(2) . . ?
C45 N2 Cu1 116.5(2) . . ?
C22 P1 C1 103.59(16) . . ?
C22 P1 C16 106.18(15) . . ?
C1 P1 C16 101.54(15) . . ?
C22 P1 Cu1 112.67(12) . . ?
C1 P1 Cu1 117.22(12) . . ?
C16 P1 Cu1 114.27(11) . . ?
C28 P2 C12 102.05(18) . . ?
C28 P2 C34 103.91(18) . . ?
C12 P2 C34 106.82(17) . . ?
C28 P2 Cu1 116.93(13) . . ?
C12 P2 Cu1 117.73(12) . . ?
C34 P2 Cu1 108.17(12) . . ?
C6 C1 C2 117.2(3) . . ?
C6 C1 P1 118.5(3) . . ?
C2 C1 P1 124.2(3) . . ?
C1 C2 C3 120.0(3) . . ?
C4 C3 C2 121.1(4) . . ?
C3 C4 C5 120.3(3) . . ?
C6 C5 C4 117.2(3) . . ?
C6 C5 C7 118.9(3) . . ?
C4 C5 C7 123.8(3) . . ?
C5 C6 O1 120.5(3) . . ?
C5 C6 C1 124.1(4) . . ?
O1 C6 C1 115.4(3) . . ?
C5 C7 C8 107.9(3) . . ?
C5 C7 C15 112.2(4) . . ?
C8 C7 C15 112.4(4) . . ?
C5 C7 C14 107.4(4) . . ?
C8 C7 C14 108.4(4) . . ?
C15 C7 C14 108.3(4) . . ?
C13 C8 C9 116.0(4) . . ?
C13 C8 C7 119.2(4) . . ?
C9 C8 C7 124.8(4) . . ?
C10 C9 C8 121.3(4) . . ?
C9 C10 C11 121.2(4) . . ?
C12 C11 C10 119.7(4) . . ?
C13 C12 C11 117.0(3) . . ?
C13 C12 P2 118.4(3) . . ?
C11 C12 P2 124.0(3) . . ?
O1 C13 C12 115.5(3) . . ?
O1 C13 C8 119.7(4) . . ?
C12 C13 C8 124.8(4) . . ?
C21 C16 C17 119.0(3) . . ?
C21 C16 P1 123.4(3) . . ?
C17 C16 P1 117.6(2) . . ?
C18 C17 C16 120.3(3) . . ?
C17 C18 C19 120.4(3) . . ?
C20 C19 C18 119.5(3) . . ?
C19 C20 C21 120.5(3) . . ?
C16 C21 C20 120.3(3) . . ?
C27 C22 C23 119.4(3) . . ?
C27 C22 P1 123.7(3) . . ?
C23 C22 P1 116.7(3) . . ?
C24 C23 C22 120.3(4) . . ?
C25 C24 C23 120.1(4) . . ?
C26 C25 C24 119.5(3) . . ?
C25 C26 C27 120.7(4) . . ?
C22 C27 C26 120.0(4) . . ?
C29 C28 C33 119.2(4) . . ?
C29 C28 P2 122.6(3) . . ?
C33 C28 P2 118.2(3) . . ?
C30 C29 C28 119.7(4) . . ?
C29 C30 C31 120.8(4) . . ?
C32 C31 C30 119.8(4) . . ?
C33 C32 C31 119.7(4) . . ?
C32 C33 C28 120.8(4) . . ?
C39 C34 C35 119.3(4) . . ?
C39 C34 P2 123.8(3) . . ?
C35 C34 P2 116.3(3) . . ?
C36 C35 C34 120.0(4) . . ?
C37 C36 C35 120.2(4) . . ?
C36 C37 C38 120.2(4) . . ?
C37 C38 C39 120.1(4) . . ?
C34 C39 C38 120.2(4) . . ?
N1 C40 C41 124.7(3) . . ?
C42 C41 C40 118.1(3) . . ?
O2 C42 C41 125.2(3) . . ?
O2 C42 C43 115.9(3) . . ?
C41 C42 C43 118.9(3) . . ?
C44 C43 C42 119.3(3) . . ?
N1 C44 C43 122.1(3) . . ?
N1 C44 C45 115.5(3) . . ?
C43 C44 C45 122.3(3) . . ?
N2 C45 C46 122.7(3) . . ?
N2 C45 C44 114.2(3) . . ?
C46 C45 C44 123.1(3) . . ?
C45 C46 C47 118.5(3) . . ?
O3 C47 C48 116.3(3) . . ?
O3 C47 C46 124.7(3) . . ?
C48 C47 C46 119.0(3) . . ?
C49 C48 C47 118.6(3) . . ?
N2 C49 C48 123.7(3) . . ?
O4 C52 C53 108.3(4) . . ?
O4 C54 C55 109.2(4) . . ?
C13 O1 C6 115.3(3) . . ?
C42 O2 C50 117.3(3) . . ?
C47 O3 C51 118.3(3) . . ?
C52 O4 C54 112.0(4) . . ?
Cl2 C1S Cl1 110.6(3) . . ?
F2 B1 F3 108.8(4) . . ?
F2 B1 F4 111.8(5) . . ?
F3 B1 F4 109.7(4) . . ?
F2 B1 F1 108.7(4) . . ?
F3 B1 F1 109.9(5) . . ?
F4 B1 F1 107.9(4) . . ?

_refine_diff_density_max         1.980
_refine_diff_density_min         -1.248
_refine_diff_density_rms         0.166

_shelxl_version_number           2013-4


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: slow diffusion of diethyl ether into a solution of the complexes in dichloromethane under aerobic conditions'
####################################################################### 
# 
# 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_MVC157_0m
_database_code_depnum_ccdc_archive 'CCDC 1522134'
_audit_update_record             
;
2016-12-12 deposited with the CCDC.
2017-04-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H40 B Cl2 Cu F4 N4 O5 P2'
_chemical_formula_weight         1060.05

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

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

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

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

_cell_length_a                   13.4559(4)
_cell_length_b                   19.0621(6)
_cell_length_c                   18.7780(6)
_cell_angle_alpha                90
_cell_angle_beta                 101.7046(11)
_cell_angle_gamma                90
_cell_volume                     4716.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    9715
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      25.4

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_F_000             2168
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.28
_exptl_absorpt_coefficient_mu    0.713
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.767
_exptl_absorpt_correction_T_max  0.831
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            80070
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.539
_diffrn_reflns_theta_max         26.116
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.878
_diffrn_measured_fraction_theta_full 0.938
_diffrn_reflns_Laue_measured_fraction_max 0.878
_diffrn_reflns_Laue_measured_fraction_full 0.938
_diffrn_reflns_point_group_measured_fraction_max 0.878
_diffrn_reflns_point_group_measured_fraction_full 0.938
_reflns_number_total             8244
_reflns_number_gt                7079
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    CrystalMaker
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1023P)²+13.9392P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8244
_refine_ls_number_parameters     622
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0351
_refine_ls_wR_factor_ref         0.1133
_refine_ls_wR_factor_gt          0.1000
_refine_ls_goodness_of_fit_ref   0.685
_refine_ls_restrained_S_all      0.685
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.25468(2) 0.34612(2) 0.27827(2) 0.01284(10) Uani 1 1 d . . . . .
N1 N 0.10165(15) 0.33324(10) 0.23630(10) 0.0148(4) Uani 1 1 d . . . . .
N2 N 0.19521(14) 0.36478(10) 0.37061(10) 0.0136(4) Uani 1 1 d . . . . .
P1 P 0.32363(4) 0.44929(3) 0.25260(3) 0.01391(14) Uani 1 1 d . . . . .
P2 P 0.34748(4) 0.24997(3) 0.26363(3) 0.01239(14) Uani 1 1 d . . . . .
C1 C 0.43218(18) 0.47430(12) 0.32329(13) 0.0159(5) Uani 1 1 d . . . . .
C2 C 0.44492(19) 0.53983(13) 0.35716(13) 0.0190(5) Uani 1 1 d . . . . .
H2A H 0.3995 0.5771 0.3399 0.023 Uiso 1 1 calc R U . . .
C3 C 0.52403(19) 0.55042(13) 0.41603(14) 0.0207(5) Uani 1 1 d . . . . .
H3A H 0.5327 0.5951 0.4389 0.025 Uiso 1 1 calc R U . . .
C4 C 0.59076(18) 0.49651(13) 0.44200(13) 0.0197(5) Uani 1 1 d . . . . .
H4A H 0.6425 0.5044 0.4838 0.024 Uiso 1 1 calc R U . . .
C5 C 0.58384(17) 0.43105(13) 0.40827(12) 0.0155(5) Uani 1 1 d . . . . .
C6 C 0.50387(17) 0.42248(12) 0.34949(12) 0.0141(5) Uani 1 1 d . . . . .
C7 C 0.66072(17) 0.37175(13) 0.42907(12) 0.0154(5) Uani 1 1 d . . . . .
C8 C 0.60709(17) 0.30199(12) 0.40902(12) 0.0141(5) Uani 1 1 d . . . . .
C9 C 0.63940(18) 0.23794(13) 0.44162(12) 0.0169(5) Uani 1 1 d . . . . .
H9A H 0.6975 0.2366 0.4800 0.020 Uiso 1 1 calc R U . . .
C10 C 0.58815(18) 0.17619(13) 0.41890(13) 0.0171(5) Uani 1 1 d . . . . .
H10A H 0.6127 0.1330 0.4408 0.021 Uiso 1 1 calc R U . . .
C11 C 0.50130(18) 0.17690(13) 0.36444(13) 0.0169(5) Uani 1 1 d . . . . .
H11A H 0.4654 0.1345 0.3506 0.020 Uiso 1 1 calc R U . . .
C12 C 0.46653(17) 0.23969(12) 0.33000(12) 0.0135(5) Uani 1 1 d . . . . .
C13 C 0.52305(16) 0.29987(12) 0.35193(12) 0.0127(5) Uani 1 1 d . . . . .
C14 C 0.71060(19) 0.37451(14) 0.51034(13) 0.0206(5) Uani 1 1 d . . . . .
H14A H 0.6583 0.3697 0.5395 0.031 Uiso 1 1 calc R U . . .
H14B H 0.7457 0.4195 0.5213 0.031 Uiso 1 1 calc R U . . .
H14C H 0.7596 0.3361 0.5219 0.031 Uiso 1 1 calc R U . . .
C15 C 0.74438(18) 0.37932(14) 0.38405(13) 0.0192(5) Uani 1 1 d . . . . .
H15A H 0.7135 0.3778 0.3321 0.029 Uiso 1 1 calc R U . . .
H15B H 0.7932 0.3408 0.3960 0.029 Uiso 1 1 calc R U . . .
H15C H 0.7795 0.4242 0.3955 0.029 Uiso 1 1 calc R U . . .
C16 C 0.24198(18) 0.52667(13) 0.24173(13) 0.0189(5) Uani 1 1 d . . . . .
C17 C 0.2450(2) 0.57778(14) 0.18928(15) 0.0281(6) Uani 1 1 d . . . . .
H17A H 0.2947 0.5750 0.1599 0.034 Uiso 1 1 calc R U . . .
C18 C 0.1761(2) 0.63264(15) 0.17957(17) 0.0357(7) Uani 1 1 d . . . . .
H18A H 0.1787 0.6674 0.1437 0.043 Uiso 1 1 calc R U . . .
C19 C 0.1036(2) 0.63694(15) 0.22196(18) 0.0337(7) Uani 1 1 d . . . . .
H19A H 0.0550 0.6737 0.2141 0.040 Uiso 1 1 calc R U . . .
C20 C 0.1015(2) 0.58802(15) 0.27569(18) 0.0355(7) Uani 1 1 d . . . . .
H20A H 0.0532 0.5921 0.3060 0.043 Uiso 1 1 calc R U . . .
C21 C 0.1702(2) 0.53279(14) 0.28527(16) 0.0269(6) Uani 1 1 d . . . . .
H21A H 0.1681 0.4988 0.3219 0.032 Uiso 1 1 calc R U . . .
C22 C 0.37306(19) 0.44709(13) 0.16930(13) 0.0188(5) Uani 1 1 d . . . . .
C23 C 0.4724(2) 0.46289(14) 0.16677(15) 0.0262(6) Uani 1 1 d . . . . .
H23A H 0.5179 0.4778 0.2096 0.031 Uiso 1 1 calc R U . . .
C24 C 0.5060(2) 0.45698(17) 0.10169(17) 0.0356(7) Uani 1 1 d . . . . .
H24A H 0.5746 0.4674 0.1001 0.043 Uiso 1 1 calc R U . . .
C25 C 0.4396(3) 0.43597(15) 0.03944(16) 0.0378(8) Uani 1 1 d . . . . .
H25A H 0.4627 0.4318 -0.0049 0.045 Uiso 1 1 calc R U . . .
C26 C 0.3398(3) 0.42102(14) 0.04114(15) 0.0340(7) Uani 1 1 d . . . . .
H26A H 0.2940 0.4076 -0.0022 0.041 Uiso 1 1 calc R U . . .
C27 C 0.3063(2) 0.42567(14) 0.10607(14) 0.0250(6) Uani 1 1 d . . . . .
H27A H 0.2380 0.4143 0.1076 0.030 Uiso 1 1 calc R U . . .
C28 C 0.28688(18) 0.16527(12) 0.26859(13) 0.0153(5) Uani 1 1 d . . . . .
C29 C 0.31236(19) 0.10576(13) 0.23313(13) 0.0209(5) Uani 1 1 d . . . . .
H29A H 0.3609 0.1088 0.2029 0.025 Uiso 1 1 calc R U . . .
C30 C 0.2666(2) 0.04208(14) 0.24214(14) 0.0258(6) Uani 1 1 d . . . . .
H30A H 0.2838 0.0015 0.2179 0.031 Uiso 1 1 calc R U . . .
C31 C 0.1960(2) 0.03730(14) 0.28637(15) 0.0294(6) Uani 1 1 d . . . . .
H31A H 0.1648 -0.0064 0.2923 0.035 Uiso 1 1 calc R U . . .
C32 C 0.1709(2) 0.09626(14) 0.32193(15) 0.0270(6) Uani 1 1 d . . . . .
H32A H 0.1228 0.0928 0.3525 0.032 Uiso 1 1 calc R U . . .
C33 C 0.21551(19) 0.16032(13) 0.31321(14) 0.0207(5) Uani 1 1 d . . . . .
H33A H 0.1977 0.2008 0.3374 0.025 Uiso 1 1 calc R U . . .
C34 C 0.38409(18) 0.24717(12) 0.17530(12) 0.0141(5) Uani 1 1 d . . . . .
C35 C 0.48372(19) 0.25200(13) 0.16599(14) 0.0204(5) Uani 1 1 d . . . . .
H35A H 0.5379 0.2547 0.2071 0.024 Uiso 1 1 calc R U . . .
C36 C 0.5039(2) 0.25281(14) 0.09620(14) 0.0238(6) Uani 1 1 d . . . . .
H36A H 0.5721 0.2554 0.0900 0.029 Uiso 1 1 calc R U . . .
C37 C 0.4262(2) 0.24988(13) 0.03599(14) 0.0210(5) Uani 1 1 d . . . . .
H37A H 0.4408 0.2505 -0.0114 0.025 Uiso 1 1 calc R U . . .
C38 C 0.32621(19) 0.24594(13) 0.04486(13) 0.0199(5) Uani 1 1 d . . . . .
H38A H 0.2723 0.2447 0.0035 0.024 Uiso 1 1 calc R U . . .
C39 C 0.30551(18) 0.24383(12) 0.11380(13) 0.0172(5) Uani 1 1 d . . . . .
H39A H 0.2372 0.2401 0.1196 0.021 Uiso 1 1 calc R U . . .
C40 C 0.05997(18) 0.30931(13) 0.16985(13) 0.0181(5) Uani 1 1 d . . . . .
H40A H 0.1025 0.3036 0.1356 0.022 Uiso 1 1 calc R U . . .
C41 C -0.04154(19) 0.29249(14) 0.14859(13) 0.0215(5) Uani 1 1 d . . . . .
H41A H -0.0687 0.2742 0.1016 0.026 Uiso 1 1 calc R U . . .
C42 C -0.10122(18) 0.30351(14) 0.19890(14) 0.0220(5) Uani 1 1 d . . . . .
C43 C -0.06243(18) 0.32972(14) 0.26728(13) 0.0197(5) Uani 1 1 d . . . . .
H43A H -0.1047 0.3380 0.3013 0.024 Uiso 1 1 calc R U . . .
C44 C 0.04113(18) 0.34350(12) 0.28446(13) 0.0143(5) Uani 1 1 d . . . . .
C45 C 0.09268(17) 0.36744(12) 0.35773(12) 0.0141(5) Uani 1 1 d . . . . .
C46 C 0.04011(18) 0.38950(13) 0.40992(13) 0.0167(5) Uani 1 1 d . . . . .
H46A H -0.0318 0.3932 0.3994 0.020 Uiso 1 1 calc R U . . .
C47 C 0.09585(18) 0.40577(13) 0.47729(13) 0.0190(5) Uani 1 1 d . . . . .
C48 C 0.20032(19) 0.40267(13) 0.49282(13) 0.0191(5) Uani 1 1 d . . . . .
H48A H 0.2386 0.4136 0.5398 0.023 Uiso 1 1 calc R U . . .
C49 C 0.24655(18) 0.38298(12) 0.43681(13) 0.0163(5) Uani 1 1 d . . . . .
H49A H 0.3186 0.3823 0.4456 0.020 Uiso 1 1 calc R U . . .
N3 N -0.21010(17) 0.28579(15) 0.17983(12) 0.0336(6) Uani 1 1 d . . . . .
N4 N 0.04226(16) 0.42560(13) 0.53608(12) 0.0261(5) Uani 1 1 d . . . . .
O1 O 0.49068(12) 0.35972(8) 0.31186(8) 0.0138(3) Uani 1 1 d . . . . .
O2 O -0.23922(15) 0.25102(13) 0.12535(11) 0.0411(6) Uani 1 1 d . . . . .
O3 O -0.26443(16) 0.30588(18) 0.22009(13) 0.0666(10) Uani 1 1 d . . . . .
O4 O -0.05027(14) 0.42967(11) 0.52049(10) 0.0311(5) Uani 1 1 d . . . . .
O5 O 0.09372(15) 0.43841(14) 0.59574(11) 0.0451(6) Uani 1 1 d . . . . .
Cl1 Cl 0.98942(5) 0.47457(4) 0.10760(4) 0.03539(18) Uani 1 1 d . . . . .
Cl2 Cl 0.78339(6) 0.42031(4) 0.05513(4) 0.0407(2) Uani 1 1 d . . . . .
C1S C 0.8924(2) 0.4575(2) 0.03076(17) 0.0428(8) Uani 1 1 d . . . . .
H1SA H 0.9185 0.4249 -0.0022 0.051 Uiso 1 1 calc R U . . .
H1SB H 0.8733 0.5018 0.0041 0.051 Uiso 1 1 calc R U . . .
B1 B 0.0298(2) 0.21625(18) 0.47276(16) 0.0277(7) Uani 1 1 d . . . . .
F1 F 0.07367(12) 0.26501(9) 0.52529(8) 0.0318(4) Uani 1 1 d . . . . .
F2 F 0.05874(18) 0.22812(10) 0.40808(10) 0.0524(6) Uani 1 1 d . . . . .
F3 F 0.0613(2) 0.14950(10) 0.49641(12) 0.0698(7) Uani 1 1 d . . . . .
F4 F -0.07293(15) 0.21873(17) 0.46660(13) 0.0830(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 N1 2.065(2) . ?
Cu1 N2 2.0824(19) . ?
Cu1 P2 2.2659(6) . ?
Cu1 P1 2.2675(7) . ?
N1 C40 1.340(3) . ?
N1 C44 1.348(3) . ?
N2 C49 1.340(3) . ?
N2 C45 1.352(3) . ?
P1 C22 1.820(2) . ?
P1 C1 1.826(2) . ?
P1 C16 1.826(2) . ?
P2 C28 1.820(2) . ?
P2 C34 1.824(2) . ?
P2 C12 1.830(2) . ?
C1 C6 1.399(3) . ?
C1 C2 1.397(3) . ?
C2 C3 1.385(4) . ?
C3 C4 1.387(4) . ?
C4 C5 1.394(3) . ?
C5 C6 1.386(3) . ?
C5 C7 1.529(3) . ?
C6 O1 1.382(3) . ?
C7 C8 1.523(3) . ?
C7 C14 1.538(3) . ?
C7 C15 1.546(3) . ?
C8 C13 1.392(3) . ?
C8 C9 1.395(3) . ?
C9 C10 1.387(4) . ?
C10 C11 1.388(3) . ?
C11 C12 1.395(3) . ?
C12 C13 1.392(3) . ?
C13 O1 1.387(3) . ?
C16 C21 1.392(4) . ?
C16 C17 1.392(4) . ?
C17 C18 1.385(4) . ?
C18 C19 1.381(5) . ?
C19 C20 1.378(4) . ?
C20 C21 1.388(4) . ?
C22 C23 1.380(4) . ?
C22 C27 1.397(4) . ?
C23 C24 1.391(4) . ?
C24 C25 1.379(5) . ?
C25 C26 1.380(5) . ?
C26 C27 1.386(4) . ?
C28 C29 1.393(3) . ?
C28 C33 1.400(3) . ?
C29 C30 1.387(4) . ?
C30 C31 1.387(4) . ?
C31 C32 1.384(4) . ?
C32 C33 1.385(4) . ?
C34 C35 1.390(3) . ?
C34 C39 1.400(3) . ?
C35 C36 1.391(4) . ?
C36 C37 1.377(4) . ?
C37 C38 1.390(4) . ?
C38 C39 1.379(4) . ?
C40 C41 1.381(4) . ?
C41 C42 1.374(3) . ?
C42 C43 1.378(4) . ?
C42 N3 1.475(3) . ?
C43 C44 1.390(3) . ?
C44 C45 1.482(3) . ?
C45 C46 1.385(3) . ?
C46 C47 1.369(3) . ?
C47 C48 1.378(4) . ?
C47 N4 1.485(3) . ?
C48 C49 1.378(3) . ?
N3 O3 1.215(3) . ?
N3 O2 1.215(3) . ?
N4 O5 1.216(3) . ?
N4 O4 1.222(3) . ?
Cl1 C1S 1.769(3) . ?
Cl2 C1S 1.771(4) . ?
B1 F2 1.367(3) . ?
B1 F4 1.364(4) . ?
B1 F3 1.386(4) . ?
B1 F1 1.396(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
N1 Cu1 N2 79.41(7) . . ?
N1 Cu1 P2 112.89(6) . . ?
N2 Cu1 P2 123.61(6) . . ?
N1 Cu1 P1 116.19(6) . . ?
N2 Cu1 P1 105.78(6) . . ?
P2 Cu1 P1 114.61(2) . . ?
C40 N1 C44 118.6(2) . . ?
C40 N1 Cu1 126.34(16) . . ?
C44 N1 Cu1 114.71(15) . . ?
C49 N2 C45 118.1(2) . . ?
C49 N2 Cu1 127.15(16) . . ?
C45 N2 Cu1 114.07(15) . . ?
C22 P1 C1 104.64(11) . . ?
C22 P1 C16 103.83(11) . . ?
C1 P1 C16 104.16(11) . . ?
C22 P1 Cu1 113.54(8) . . ?
C1 P1 Cu1 111.91(8) . . ?
C16 P1 Cu1 117.48(8) . . ?
C28 P2 C34 103.13(11) . . ?
C28 P2 C12 102.10(11) . . ?
C34 P2 C12 104.81(10) . . ?
C28 P2 Cu1 116.60(8) . . ?
C34 P2 Cu1 113.02(8) . . ?
C12 P2 Cu1 115.58(8) . . ?
C6 C1 C2 117.3(2) . . ?
C6 C1 P1 117.65(18) . . ?
C2 C1 P1 124.80(19) . . ?
C3 C2 C1 119.8(2) . . ?
C2 C3 C4 120.7(2) . . ?
C3 C4 C5 121.7(2) . . ?
C6 C5 C4 115.9(2) . . ?
C6 C5 C7 119.5(2) . . ?
C4 C5 C7 124.5(2) . . ?
O1 C6 C5 120.5(2) . . ?
O1 C6 C1 115.1(2) . . ?
C5 C6 C1 124.4(2) . . ?
C8 C7 C5 108.68(18) . . ?
C8 C7 C14 111.4(2) . . ?
C5 C7 C14 111.4(2) . . ?
C8 C7 C15 107.91(19) . . ?
C5 C7 C15 108.75(19) . . ?
C14 C7 C15 108.65(19) . . ?
C13 C8 C9 116.4(2) . . ?
C13 C8 C7 119.1(2) . . ?
C9 C8 C7 124.4(2) . . ?
C10 C9 C8 121.1(2) . . ?
C11 C10 C9 120.7(2) . . ?
C10 C11 C12 120.2(2) . . ?
C13 C12 C11 117.3(2) . . ?
C13 C12 P2 117.63(17) . . ?
C11 C12 P2 124.92(18) . . ?
O1 C13 C12 115.13(19) . . ?
O1 C13 C8 120.7(2) . . ?
C12 C13 C8 124.2(2) . . ?
C21 C16 C17 118.7(2) . . ?
C21 C16 P1 118.42(19) . . ?
C17 C16 P1 122.8(2) . . ?
C18 C17 C16 120.4(3) . . ?
C19 C18 C17 120.1(3) . . ?
C18 C19 C20 120.2(3) . . ?
C19 C20 C21 119.7(3) . . ?
C16 C21 C20 120.7(3) . . ?
C23 C22 C27 119.7(2) . . ?
C23 C22 P1 123.4(2) . . ?
C27 C22 P1 116.93(19) . . ?
C22 C23 C24 120.2(3) . . ?
C25 C24 C23 119.8(3) . . ?
C26 C25 C24 120.5(3) . . ?
C25 C26 C27 119.9(3) . . ?
C26 C27 C22 119.9(3) . . ?
C29 C28 C33 119.8(2) . . ?
C29 C28 P2 122.80(19) . . ?
C33 C28 P2 117.35(18) . . ?
C28 C29 C30 119.7(2) . . ?
C31 C30 C29 120.4(2) . . ?
C32 C31 C30 120.0(2) . . ?
C31 C32 C33 120.3(2) . . ?
C32 C33 C28 119.8(2) . . ?
C35 C34 C39 119.1(2) . . ?
C35 C34 P2 123.90(18) . . ?
C39 C34 P2 116.95(17) . . ?
C34 C35 C36 119.8(2) . . ?
C37 C36 C35 120.8(2) . . ?
C36 C37 C38 119.7(2) . . ?
C39 C38 C37 119.9(2) . . ?
C38 C39 C34 120.7(2) . . ?
N1 C40 C41 123.4(2) . . ?
C42 C41 C40 116.6(2) . . ?
C41 C42 C43 122.2(2) . . ?
C41 C42 N3 119.2(2) . . ?
C43 C42 N3 118.6(2) . . ?
C42 C43 C44 117.2(2) . . ?
N1 C44 C43 122.0(2) . . ?
N1 C44 C45 115.8(2) . . ?
C43 C44 C45 122.1(2) . . ?
N2 C45 C46 122.2(2) . . ?
N2 C45 C44 115.0(2) . . ?
C46 C45 C44 122.7(2) . . ?
C47 C46 C45 117.4(2) . . ?
C46 C47 C48 122.0(2) . . ?
C46 C47 N4 119.1(2) . . ?
C48 C47 N4 118.8(2) . . ?
C47 C48 C49 116.7(2) . . ?
N2 C49 C48 123.4(2) . . ?
O3 N3 O2 124.3(2) . . ?
O3 N3 C42 118.0(2) . . ?
O2 N3 C42 117.6(2) . . ?
O5 N4 O4 124.7(2) . . ?
O5 N4 C47 117.7(2) . . ?
O4 N4 C47 117.6(2) . . ?
C6 O1 C13 116.15(17) . . ?
Cl1 C1S Cl2 112.08(18) . . ?
F2 B1 F4 112.7(3) . . ?
F2 B1 F3 108.2(3) . . ?
F4 B1 F3 107.3(3) . . ?
F2 B1 F1 111.2(2) . . ?
F4 B1 F1 108.2(3) . . ?
F3 B1 F1 109.1(2) . . ?

_refine_diff_density_max         1.540
_refine_diff_density_min         -0.897
_refine_diff_density_rms         0.064

_shelxl_version_number           2013-4


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: slow diffusion of diethyl ether into a solution of the complexes in dichloromethane under aerobic conditions'
####################################################################### 
# 
# 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_mvc71_0m
_database_code_depnum_ccdc_archive 'CCDC 1522133'
_audit_update_record             
;
2016-12-12 deposited with the CCDC.
2017-04-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C51 H44 B Cu F4 N2 O P2'
_chemical_formula_weight         913.17

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

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

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

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

_cell_length_a                   11.5671(15)
_cell_length_b                   12.8076(16)
_cell_length_c                   16.809(2)
_cell_angle_alpha                80.990(6)
_cell_angle_beta                 72.435(6)
_cell_angle_gamma                71.587(6)
_cell_volume                     2247.4(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9875
_cell_measurement_theta_min      2.15
_cell_measurement_theta_max      25.15

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_F_000             944
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.24
_exptl_absorpt_coefficient_mu    0.614
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.892
_exptl_absorpt_correction_T_max  0.932
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            118835
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.274
_diffrn_reflns_theta_max         29.038
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11920
_reflns_number_gt                9678
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    CrystalMaker
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1473P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.016(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         11920
_refine_ls_number_parameters     560
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0450
_refine_ls_wR_factor_ref         0.1742
_refine_ls_wR_factor_gt          0.1523
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_restrained_S_all      0.959
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.81735(2) 0.77695(2) 0.81032(2) 0.03534(10) Uani 1 1 d . . . . .
N1 N 0.93956(14) 0.78286(14) 0.87651(10) 0.0370(3) Uani 1 1 d . . . . .
N2 N 0.68768(15) 0.84138(14) 0.91931(10) 0.0385(3) Uani 1 1 d . . . . .
P1 P 0.79939(5) 0.60269(4) 0.82058(3) 0.03642(13) Uani 1 1 d . . . . .
P2 P 0.87257(4) 0.86280(4) 0.68381(3) 0.03141(12) Uani 1 1 d . . . . .
C1 C 0.94383(17) 0.49738(15) 0.77383(12) 0.0375(4) Uani 1 1 d . . . . .
C2 C 0.9849(2) 0.39246(17) 0.81231(14) 0.0453(5) Uani 1 1 d . . . . .
H2A H 0.9346 0.3711 0.8629 0.054 Uiso 1 1 calc R U . . .
C3 C 1.1010(2) 0.31982(17) 0.77510(15) 0.0497(5) Uani 1 1 d . . . . .
H3A H 1.1268 0.2499 0.8007 0.060 Uiso 1 1 calc R U . . .
C4 C 1.1784(2) 0.35061(16) 0.70027(15) 0.0451(5) Uani 1 1 d . . . . .
H4A H 1.2562 0.3016 0.6768 0.054 Uiso 1 1 calc R U . . .
C5 C 1.14042(17) 0.45489(16) 0.65973(13) 0.0376(4) Uani 1 1 d . . . . .
C6 C 1.02255(16) 0.52475(15) 0.69746(12) 0.0344(4) Uani 1 1 d . . . . .
C7 C 1.21633(17) 0.49794(16) 0.57741(13) 0.0391(4) Uani 1 1 d . . . . .
C8 C 1.19662(16) 0.61931(15) 0.58714(12) 0.0351(4) Uani 1 1 d . . . . .
C9 C 1.28837(17) 0.67611(18) 0.55857(13) 0.0421(4) Uani 1 1 d . . . . .
H9A H 1.3717 0.6379 0.5339 0.050 Uiso 1 1 calc R U . . .
C10 C 1.25741(19) 0.78744(18) 0.56638(14) 0.0462(5) Uani 1 1 d . . . . .
H10A H 1.3205 0.8230 0.5483 0.055 Uiso 1 1 calc R U . . .
C11 C 1.13283(18) 0.84802(16) 0.60105(12) 0.0398(4) Uani 1 1 d . . . . .
H11A H 1.1130 0.9238 0.6041 0.048 Uiso 1 1 calc R U . . .
C12 C 1.03791(16) 0.79494(14) 0.63117(11) 0.0323(3) Uani 1 1 d . . . . .
C13 C 1.07415(15) 0.68126(15) 0.62489(11) 0.0314(3) Uani 1 1 d . . . . .
C14 C 1.1629(2) 0.4898(2) 0.50556(15) 0.0541(6) Uani 1 1 d . . . . .
H14A H 1.0750 0.5307 0.5175 0.081 Uiso 1 1 calc R U . . .
H14B H 1.1718 0.4139 0.5003 0.081 Uiso 1 1 calc R U . . .
H14C H 1.2086 0.5198 0.4542 0.081 Uiso 1 1 calc R U . . .
C15 C 1.35738(19) 0.4311(2) 0.55607(17) 0.0556(6) Uani 1 1 d . . . . .
H15A H 1.3929 0.4351 0.5999 0.083 Uiso 1 1 calc R U . . .
H15B H 1.4020 0.4612 0.5043 0.083 Uiso 1 1 calc R U . . .
H15C H 1.3650 0.3555 0.5507 0.083 Uiso 1 1 calc R U . . .
C16 C 0.7626(2) 0.5514(2) 0.93102(14) 0.0536(6) Uani 1 1 d . . . . .
C17 C 0.6631(4) 0.5111(6) 0.9696(3) 0.177(3) Uani 1 1 d . . . . .
H17A H 0.6120 0.5025 0.9391 0.213 Uiso 1 1 calc R U . . .
C18 C 0.6375(5) 0.4819(9) 1.0568(3) 0.244(5) Uani 1 1 d . . . . .
H18A H 0.5719 0.4507 1.0832 0.293 Uiso 1 1 calc R U . . .
C19 C 0.7098(4) 0.4997(6) 1.1024(2) 0.146(3) Uani 1 1 d . . . . .
H19A H 0.6882 0.4869 1.1603 0.176 Uiso 1 1 calc R U . . .
C20 C 0.8092(4) 0.5347(3) 1.06429(19) 0.0905(12) Uani 1 1 d . . . . .
H20A H 0.8613 0.5421 1.0945 0.109 Uiso 1 1 calc R U . . .
C21 C 0.8362(3) 0.5607(2) 0.97802(16) 0.0703(8) Uani 1 1 d . . . . .
H21A H 0.9069 0.5852 0.9517 0.084 Uiso 1 1 calc R U . . .
C22 C 0.68153(18) 0.58174(16) 0.77798(13) 0.0399(4) Uani 1 1 d . . . . .
C23 C 0.5855(2) 0.67312(19) 0.76174(16) 0.0522(5) Uani 1 1 d . . . . .
H23A H 0.5809 0.7424 0.7750 0.063 Uiso 1 1 calc R U . . .
C24 C 0.4965(3) 0.6624(2) 0.72612(18) 0.0627(6) Uani 1 1 d . . . . .
H24A H 0.4323 0.7240 0.7163 0.075 Uiso 1 1 calc R U . . .
C25 C 0.5032(3) 0.5614(3) 0.70556(17) 0.0617(6) Uani 1 1 d . . . . .
H25A H 0.4451 0.5545 0.6801 0.074 Uiso 1 1 calc R U . . .
C26 C 0.5959(3) 0.4697(2) 0.72246(19) 0.0676(7) Uani 1 1 d . . . . .
H26A H 0.5988 0.4007 0.7096 0.081 Uiso 1 1 calc R U . . .
C27 C 0.6849(2) 0.4792(2) 0.75844(17) 0.0577(6) Uani 1 1 d . . . . .
H27A H 0.7472 0.4167 0.7695 0.069 Uiso 1 1 calc R U . . .
C28 C 0.87440(18) 1.00534(15) 0.68072(12) 0.0369(4) Uani 1 1 d . . . . .
C29 C 0.9312(2) 1.03117(18) 0.73432(15) 0.0519(5) Uani 1 1 d . . . . .
H29A H 0.9630 0.9770 0.7722 0.062 Uiso 1 1 calc R U . . .
C30 C 0.9407(3) 1.1372(2) 0.73160(16) 0.0588(6) Uani 1 1 d . . . . .
H30A H 0.9801 1.1531 0.7670 0.071 Uiso 1 1 calc R U . . .
C31 C 0.8924(3) 1.21841(18) 0.67712(15) 0.0559(6) Uani 1 1 d . . . . .
H31A H 0.8995 1.2892 0.6751 0.067 Uiso 1 1 calc R U . . .
C32 C 0.8336(3) 1.19465(19) 0.62560(16) 0.0556(6) Uani 1 1 d . . . . .
H32A H 0.7997 1.2501 0.5892 0.067 Uiso 1 1 calc R U . . .
C33 C 0.8239(2) 1.08903(17) 0.62687(13) 0.0453(5) Uani 1 1 d . . . . .
H33A H 0.7835 1.0743 0.5916 0.054 Uiso 1 1 calc R U . . .
C34 C 0.78830(17) 0.86695(14) 0.60677(11) 0.0341(4) Uani 1 1 d . . . . .
C35 C 0.65711(19) 0.89272(19) 0.63327(14) 0.0462(5) Uani 1 1 d . . . . .
H35A H 0.6151 0.9064 0.6889 0.055 Uiso 1 1 calc R U . . .
C36 C 0.5886(2) 0.8981(2) 0.57689(17) 0.0603(6) Uani 1 1 d . . . . .
H36A H 0.5008 0.9154 0.5949 0.072 Uiso 1 1 calc R U . . .
C37 C 0.6503(2) 0.8778(2) 0.49409(16) 0.0580(6) Uani 1 1 d . . . . .
H37A H 0.6043 0.8800 0.4567 0.070 Uiso 1 1 calc R U . . .
C38 C 0.7794(2) 0.8545(2) 0.46712(15) 0.0587(6) Uani 1 1 d . . . . .
H38A H 0.8206 0.8428 0.4111 0.070 Uiso 1 1 calc R U . . .
C39 C 0.8489(2) 0.8482(2) 0.52304(13) 0.0477(5) Uani 1 1 d . . . . .
H39A H 0.9366 0.8313 0.5044 0.057 Uiso 1 1 calc R U . . .
C40 C 1.06602(19) 0.7644(2) 0.84863(14) 0.0495(5) Uani 1 1 d . . . . .
H40A H 1.1073 0.7363 0.7964 0.059 Uiso 1 1 calc R U . . .
C41 C 1.1363(2) 0.7848(2) 0.89336(15) 0.0575(6) Uani 1 1 d . . . . .
H41A H 1.2233 0.7715 0.8712 0.069 Uiso 1 1 calc R U . . .
C42 C 1.0782(2) 0.8254(2) 0.97197(15) 0.0544(6) Uani 1 1 d . . . . .
C43 C 0.9475(2) 0.84441(19) 1.00188(13) 0.0460(5) Uani 1 1 d . . . . .
H43A H 0.9048 0.8720 1.0541 0.055 Uiso 1 1 calc R U . . .
C44 C 0.88132(17) 0.82177(16) 0.95292(11) 0.0352(4) Uani 1 1 d . . . . .
C45 C 0.74174(17) 0.84002(15) 0.98084(12) 0.0360(4) Uani 1 1 d . . . . .
C46 C 0.6719(2) 0.84999(19) 1.06405(12) 0.0450(5) Uani 1 1 d . . . . .
H46A H 0.7119 0.8495 1.1046 0.054 Uiso 1 1 calc R U . . .
C47 C 0.5440(2) 0.8606(2) 1.08713(15) 0.0534(5) Uani 1 1 d . . . . .
C48 C 0.4892(2) 0.8638(2) 1.02338(16) 0.0587(6) Uani 1 1 d . . . . .
H48A H 0.4030 0.8720 1.0359 0.070 Uiso 1 1 calc R U . . .
C49 C 0.56170(19) 0.8550(2) 0.94214(15) 0.0510(5) Uani 1 1 d . . . . .
H49A H 0.5222 0.8586 0.9007 0.061 Uiso 1 1 calc R U . . .
C50 C 1.1529(3) 0.8509(3) 1.0219(2) 0.0816(10) Uani 1 1 d . . . . .
H50A H 1.0971 0.8784 1.0741 0.122 Uiso 1 1 calc R U . . .
H50B H 1.1930 0.9056 0.9911 0.122 Uiso 1 1 calc R U . . .
H50C H 1.2162 0.7850 1.0325 0.122 Uiso 1 1 calc R U . . .
C51 C 0.4677(3) 0.8675(3) 1.17725(17) 0.0786(9) Uani 1 1 d . . . . .
H51A H 0.3810 0.8748 1.1810 0.118 Uiso 1 1 calc R U . . .
H51B H 0.4723 0.9305 1.1992 0.118 Uiso 1 1 calc R U . . .
H51C H 0.5009 0.8018 1.2090 0.118 Uiso 1 1 calc R U . . .
O1 O 0.98050(11) 0.62774(10) 0.65892(8) 0.0337(3) Uani 1 1 d . . . . .
B1 B 0.7084(3) 0.0080(2) 0.23216(17) 0.0502(6) Uani 1 1 d . . . . .
F1 F 0.82134(16) -0.03252(15) 0.17417(11) 0.0790(5) Uani 1 1 d . . . . .
F3 F 0.72299(19) 0.06989(17) 0.28569(12) 0.0883(6) Uani 1 1 d . . . . .
F2 F 0.62179(18) 0.07331(16) 0.19166(13) 0.0894(6) Uani 1 1 d . . . . .
F4 F 0.6672(2) -0.08031(17) 0.27605(14) 0.0917(6) 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 N1 2.0700(16) . ?
Cu1 N2 2.0784(16) . ?
Cu1 P2 2.2429(6) . ?
Cu1 P1 2.2814(6) . ?
N1 C40 1.348(2) . ?
N1 C44 1.348(2) . ?
N2 C49 1.351(3) . ?
N2 C45 1.356(2) . ?
P1 C22 1.823(2) . ?
P1 C1 1.8287(19) . ?
P1 C16 1.837(2) . ?
P2 C28 1.825(2) . ?
P2 C34 1.8270(18) . ?
P2 C12 1.8345(18) . ?
C1 C6 1.398(3) . ?
C1 C2 1.400(3) . ?
C2 C3 1.395(3) . ?
C3 C4 1.388(3) . ?
C4 C5 1.402(3) . ?
C5 C6 1.395(2) . ?
C5 C7 1.524(3) . ?
C6 O1 1.383(2) . ?
C7 C8 1.526(3) . ?
C7 C14 1.543(3) . ?
C7 C15 1.544(3) . ?
C8 C13 1.394(2) . ?
C8 C9 1.399(3) . ?
C9 C10 1.374(3) . ?
C10 C11 1.395(3) . ?
C11 C12 1.397(3) . ?
C12 C13 1.394(2) . ?
C13 O1 1.394(2) . ?
C16 C17 1.354(4) . ?
C16 C21 1.364(4) . ?
C17 C18 1.419(6) . ?
C18 C19 1.379(9) . ?
C19 C20 1.313(6) . ?
C20 C21 1.397(4) . ?
C22 C27 1.389(3) . ?
C22 C23 1.393(3) . ?
C23 C24 1.387(3) . ?
C24 C25 1.363(4) . ?
C25 C26 1.377(4) . ?
C26 C27 1.386(4) . ?
C28 C33 1.389(3) . ?
C28 C29 1.393(3) . ?
C29 C30 1.389(3) . ?
C30 C31 1.370(4) . ?
C31 C32 1.369(4) . ?
C32 C33 1.389(3) . ?
C34 C35 1.390(3) . ?
C34 C39 1.391(3) . ?
C35 C36 1.389(3) . ?
C36 C37 1.382(4) . ?
C37 C38 1.369(4) . ?
C38 C39 1.389(3) . ?
C40 C41 1.364(3) . ?
C41 C42 1.388(4) . ?
C42 C43 1.395(3) . ?
C42 C50 1.503(3) . ?
C43 C44 1.394(3) . ?
C44 C45 1.490(3) . ?
C45 C46 1.391(3) . ?
C46 C47 1.379(3) . ?
C47 C48 1.389(3) . ?
C47 C51 1.506(3) . ?
C48 C49 1.370(3) . ?
B1 F3 1.366(3) . ?
B1 F2 1.367(3) . ?
B1 F1 1.374(3) . ?
B1 F4 1.385(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
N1 Cu1 N2 79.88(6) . . ?
N1 Cu1 P2 107.54(5) . . ?
N2 Cu1 P2 129.17(5) . . ?
N1 Cu1 P1 110.52(5) . . ?
N2 Cu1 P1 102.45(5) . . ?
P2 Cu1 P1 119.71(2) . . ?
C40 N1 C44 117.76(17) . . ?
C40 N1 Cu1 127.59(14) . . ?
C44 N1 Cu1 114.20(12) . . ?
C49 N2 C45 116.95(17) . . ?
C49 N2 Cu1 127.03(14) . . ?
C45 N2 Cu1 113.41(12) . . ?
C22 P1 C1 103.31(9) . . ?
C22 P1 C16 106.14(11) . . ?
C1 P1 C16 102.43(10) . . ?
C22 P1 Cu1 118.03(7) . . ?
C1 P1 Cu1 115.75(6) . . ?
C16 P1 Cu1 109.68(9) . . ?
C28 P2 C34 103.56(8) . . ?
C28 P2 C12 101.81(9) . . ?
C34 P2 C12 103.51(8) . . ?
C28 P2 Cu1 117.13(6) . . ?
C34 P2 Cu1 119.16(6) . . ?
C12 P2 Cu1 109.54(6) . . ?
C6 C1 C2 117.49(17) . . ?
C6 C1 P1 118.48(14) . . ?
C2 C1 P1 123.91(15) . . ?
C3 C2 C1 120.2(2) . . ?
C4 C3 C2 120.83(19) . . ?
C3 C4 C5 120.59(18) . . ?
C6 C5 C4 117.26(19) . . ?
C6 C5 C7 117.21(17) . . ?
C4 C5 C7 125.53(17) . . ?
O1 C6 C5 119.18(17) . . ?
O1 C6 C1 117.27(15) . . ?
C5 C6 C1 123.55(17) . . ?
C5 C7 C8 105.91(15) . . ?
C5 C7 C14 109.64(17) . . ?
C8 C7 C14 108.79(17) . . ?
C5 C7 C15 112.00(18) . . ?
C8 C7 C15 112.53(17) . . ?
C14 C7 C15 107.91(18) . . ?
C13 C8 C9 116.47(17) . . ?
C13 C8 C7 117.09(16) . . ?
C9 C8 C7 126.38(16) . . ?
C10 C9 C8 121.07(17) . . ?
C9 C10 C11 121.04(18) . . ?
C10 C11 C12 120.05(18) . . ?
C13 C12 C11 117.06(16) . . ?
C13 C12 P2 118.23(13) . . ?
C11 C12 P2 124.59(14) . . ?
C12 C13 O1 116.89(14) . . ?
C12 C13 C8 124.19(16) . . ?
O1 C13 C8 118.92(16) . . ?
C17 C16 C21 118.1(3) . . ?
C17 C16 P1 124.1(3) . . ?
C21 C16 P1 117.6(2) . . ?
C16 C17 C18 119.5(5) . . ?
C19 C18 C17 120.0(5) . . ?
C20 C19 C18 120.2(4) . . ?
C19 C20 C21 119.5(4) . . ?
C16 C21 C20 122.5(3) . . ?
C27 C22 C23 118.1(2) . . ?
C27 C22 P1 123.13(17) . . ?
C23 C22 P1 118.69(16) . . ?
C24 C23 C22 121.0(2) . . ?
C25 C24 C23 120.0(2) . . ?
C24 C25 C26 120.0(2) . . ?
C25 C26 C27 120.6(3) . . ?
C26 C27 C22 120.3(2) . . ?
C33 C28 C29 118.30(19) . . ?
C33 C28 P2 123.47(16) . . ?
C29 C28 P2 118.23(15) . . ?
C30 C29 C28 120.5(2) . . ?
C31 C30 C29 120.5(2) . . ?
C32 C31 C30 119.5(2) . . ?
C31 C32 C33 121.0(2) . . ?
C32 C33 C28 120.2(2) . . ?
C35 C34 C39 118.86(18) . . ?
C35 C34 P2 117.99(14) . . ?
C39 C34 P2 123.13(15) . . ?
C36 C35 C34 120.2(2) . . ?
C37 C36 C35 120.2(2) . . ?
C38 C37 C36 119.9(2) . . ?
C37 C38 C39 120.3(2) . . ?
C38 C39 C34 120.4(2) . . ?
N1 C40 C41 123.1(2) . . ?
C40 C41 C42 120.1(2) . . ?
C41 C42 C43 117.5(2) . . ?
C41 C42 C50 121.2(2) . . ?
C43 C42 C50 121.3(2) . . ?
C44 C43 C42 119.5(2) . . ?
N1 C44 C43 122.02(18) . . ?
N1 C44 C45 115.53(16) . . ?
C43 C44 C45 122.45(18) . . ?
N2 C45 C46 121.93(18) . . ?
N2 C45 C44 114.94(16) . . ?
C46 C45 C44 123.08(17) . . ?
C47 C46 C45 120.7(2) . . ?
C46 C47 C48 116.8(2) . . ?
C46 C47 C51 121.5(2) . . ?
C48 C47 C51 121.7(2) . . ?
C49 C48 C47 120.3(2) . . ?
N2 C49 C48 123.2(2) . . ?
C6 O1 C13 113.80(13) . . ?
F3 B1 F2 108.7(2) . . ?
F3 B1 F1 110.5(2) . . ?
F2 B1 F1 109.1(2) . . ?
F3 B1 F4 110.2(2) . . ?
F2 B1 F4 110.0(2) . . ?
F1 B1 F4 108.4(2) . . ?

_refine_diff_density_max         0.823
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.155

_shelxl_version_number           2013-4


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: slow diffusion of diethyl ether into a solution of the complexes in dichloromethane under aerobic conditions'
####################################################################### 
# 
# 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_MVC54
_database_code_depnum_ccdc_archive 'CCDC 1522135'
_audit_update_record             
;
2016-12-12 deposited with the CCDC.
2017-04-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C49 H40 B Cu F4 N2 O P2'
_chemical_formula_weight         885.12

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   10.5556(8)
_cell_length_b                   21.7911(16)
_cell_length_c                   19.1037(14)
_cell_angle_alpha                90
_cell_angle_beta                 96.636(4)
_cell_angle_gamma                90
_cell_volume                     4364.8(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9089
_cell_measurement_theta_min      2.15
_cell_measurement_theta_max      23.96

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_F_000             1824
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.30
_exptl_absorpt_coefficient_mu    0.630
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.773
_exptl_absorpt_correction_T_max  0.831
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            187774
_diffrn_reflns_av_unetI/netI     0.0169
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.423
_diffrn_reflns_theta_max         24.659
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.936
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.936
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.936
_reflns_number_total             7391
_reflns_number_gt                6437
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    CrystalMaker
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0951P)²+3.5043P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7391
_refine_ls_number_parameters     541
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0445
_refine_ls_wR_factor_ref         0.1480
_refine_ls_wR_factor_gt          0.1365
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.14836(3) 0.24996(2) 0.51129(2) 0.03470(14) Uani 1 1 d . . . . .
P1 P 0.19273(6) 0.17063(3) 0.58747(4) 0.03272(18) Uani 1 1 d . . . . .
P2 P 0.32723(6) 0.29567(3) 0.47602(4) 0.03224(18) Uani 1 1 d . . . . .
N1 N 0.0104(2) 0.21471(12) 0.43067(13) 0.0434(6) Uani 1 1 d . . . . .
N2 N 0.0030(2) 0.31400(12) 0.51328(14) 0.0444(6) Uani 1 1 d . . . . .
C1 C 0.2232(2) 0.10200(12) 0.53573(14) 0.0330(6) Uani 1 1 d . . . . .
C2 C 0.1587(3) 0.04593(13) 0.53943(17) 0.0430(7) Uani 1 1 d . . . . .
H2A H 0.1061 0.0395 0.5746 0.052 Uiso 1 1 calc R U . . .
C3 C 0.1736(3) 0.00023(14) 0.49083(19) 0.0495(7) Uani 1 1 d . . . . .
H3A H 0.1304 -0.0367 0.4935 0.059 Uiso 1 1 calc R U . . .
C4 C 0.2519(3) 0.00873(13) 0.43831(17) 0.0466(7) Uani 1 1 d . . . . .
H4A H 0.2588 -0.0224 0.4056 0.056 Uiso 1 1 calc R U . . .
C5 C 0.3210(3) 0.06315(12) 0.43326(14) 0.0367(6) Uani 1 1 d . . . . .
C6 C 0.3044(2) 0.10791(11) 0.48341(14) 0.0316(5) Uani 1 1 d . . . . .
C7 C 0.4158(3) 0.07433(13) 0.37967(16) 0.0432(7) Uani 1 1 d . . . . .
C8 C 0.4175(3) 0.14345(13) 0.36393(14) 0.0366(6) Uani 1 1 d . . . . .
C9 C 0.4468(3) 0.16857(14) 0.30034(15) 0.0450(7) Uani 1 1 d . . . . .
H9A H 0.4651 0.1426 0.2642 0.054 Uiso 1 1 calc R U . . .
C10 C 0.4490(3) 0.23201(16) 0.29048(17) 0.0510(8) Uani 1 1 d . . . . .
H10A H 0.4706 0.2479 0.2482 0.061 Uiso 1 1 calc R U . . .
C11 C 0.4194(3) 0.27171(14) 0.34298(16) 0.0449(7) Uani 1 1 d . . . . .
H11A H 0.4196 0.3139 0.3353 0.054 Uiso 1 1 calc R U . . .
C12 C 0.3890(3) 0.24870(11) 0.40754(15) 0.0348(6) Uani 1 1 d . . . . .
C13 C 0.3922(2) 0.18474(12) 0.41633(14) 0.0331(6) Uani 1 1 d . . . . .
C14 C 0.3796(5) 0.03744(18) 0.3120(2) 0.0777(13) Uani 1 1 d . . . . .
H14A H 0.2962 0.0495 0.2912 0.117 Uiso 1 1 calc R U . . .
H14B H 0.3793 -0.0055 0.3231 0.117 Uiso 1 1 calc R U . . .
H14C H 0.4405 0.0452 0.2795 0.117 Uiso 1 1 calc R U . . .
C15 C 0.5500(3) 0.05507(17) 0.4140(2) 0.0645(10) Uani 1 1 d . . . . .
H15A H 0.5718 0.0783 0.4564 0.097 Uiso 1 1 calc R U . . .
H15B H 0.6114 0.0629 0.3818 0.097 Uiso 1 1 calc R U . . .
H15C H 0.5498 0.0121 0.4252 0.097 Uiso 1 1 calc R U . . .
C16 C 0.0684(3) 0.14397(13) 0.64004(15) 0.0388(6) Uani 1 1 d . . . . .
C21 C 0.0949(3) 0.10668(16) 0.69926(18) 0.0550(8) Uani 1 1 d . . . . .
H21A H 0.1787 0.0955 0.7143 0.066 Uiso 1 1 calc R U . . .
C20 C -0.0032(4) 0.08616(17) 0.73602(19) 0.0605(9) Uani 1 1 d . . . . .
H20A H 0.0148 0.0609 0.7751 0.073 Uiso 1 1 calc R U . . .
C19 C -0.1273(3) 0.10336(16) 0.71446(19) 0.0559(8) Uani 1 1 d . . . . .
H19A H -0.1926 0.0901 0.7395 0.067 Uiso 1 1 calc R U . . .
C18 C -0.1550(3) 0.13998(16) 0.6563(2) 0.0569(9) Uani 1 1 d . . . . .
H18A H -0.2391 0.1511 0.6418 0.068 Uiso 1 1 calc R U . . .
C17 C -0.0574(3) 0.16059(14) 0.61875(17) 0.0466(7) Uani 1 1 d . . . . .
H17A H -0.0765 0.1855 0.5794 0.056 Uiso 1 1 calc R U . . .
C22 C 0.3335(3) 0.17675(13) 0.65226(14) 0.0356(6) Uani 1 1 d . . . . .
C23 C 0.3585(3) 0.23266(15) 0.68623(17) 0.0484(7) Uani 1 1 d . . . . .
H23A H 0.3042 0.2658 0.6753 0.058 Uiso 1 1 calc R U . . .
C24 C 0.4637(4) 0.23938(17) 0.73622(19) 0.0584(9) Uani 1 1 d . . . . .
H24A H 0.4798 0.2770 0.7585 0.070 Uiso 1 1 calc R U . . .
C25 C 0.5446(4) 0.19056(19) 0.75296(19) 0.0621(9) Uani 1 1 d . . . . .
H25A H 0.6162 0.1954 0.7858 0.074 Uiso 1 1 calc R U . . .
C26 C 0.5190(3) 0.13490(19) 0.7211(2) 0.0657(10) Uani 1 1 d . . . . .
H26A H 0.5724 0.1017 0.7334 0.079 Uiso 1 1 calc R U . . .
C27 C 0.4149(3) 0.12727(15) 0.67069(18) 0.0510(8) Uani 1 1 d . . . . .
H27A H 0.3992 0.0893 0.6492 0.061 Uiso 1 1 calc R U . . .
C28 C 0.3118(3) 0.37250(12) 0.43583(14) 0.0366(6) Uani 1 1 d . . . . .
C29 C 0.1924(3) 0.39111(13) 0.40428(15) 0.0424(7) Uani 1 1 d . . . . .
H29A H 0.1234 0.3645 0.4031 0.051 Uiso 1 1 calc R U . . .
C30 C 0.1755(4) 0.44939(15) 0.37436(17) 0.0549(8) Uani 1 1 d . . . . .
H30A H 0.0955 0.4614 0.3533 0.066 Uiso 1 1 calc R U . . .
C31 C 0.2772(4) 0.48893(14) 0.37604(18) 0.0599(9) Uani 1 1 d . . . . .
H31A H 0.2653 0.5280 0.3567 0.072 Uiso 1 1 calc R U . . .
C32 C 0.3974(4) 0.47118(15) 0.40627(19) 0.0604(9) Uani 1 1 d . . . . .
H32A H 0.4660 0.4980 0.4066 0.072 Uiso 1 1 calc R U . . .
C33 C 0.4150(3) 0.41304(14) 0.43617(17) 0.0498(8) Uani 1 1 d . . . . .
H33A H 0.4956 0.4011 0.4564 0.060 Uiso 1 1 calc R U . . .
C34 C 0.4634(3) 0.30783(12) 0.54282(15) 0.0373(6) Uani 1 1 d . . . . .
C35 C 0.4490(3) 0.35220(14) 0.59453(17) 0.0481(7) Uani 1 1 d . . . . .
H35A H 0.3718 0.3728 0.5943 0.058 Uiso 1 1 calc R U . . .
C36 C 0.5492(4) 0.36556(16) 0.64610(19) 0.0616(9) Uani 1 1 d . . . . .
H36A H 0.5389 0.3951 0.6802 0.074 Uiso 1 1 calc R U . . .
C37 C 0.6638(4) 0.33508(18) 0.6468(2) 0.0704(11) Uani 1 1 d . . . . .
H37A H 0.7309 0.3441 0.6812 0.084 Uiso 1 1 calc R U . . .
C38 C 0.6789(3) 0.29141(19) 0.5967(2) 0.0699(11) Uani 1 1 d . . . . .
H38A H 0.7565 0.2710 0.5974 0.084 Uiso 1 1 calc R U . . .
C39 C 0.5796(3) 0.27713(15) 0.54463(19) 0.0512(8) Uani 1 1 d . . . . .
H39A H 0.5908 0.2472 0.5112 0.061 Uiso 1 1 calc R U . . .
C40 C 0.0088(3) 0.15971(15) 0.39874(17) 0.0543(8) Uani 1 1 d . . . . .
H40A H 0.0834 0.1366 0.4037 0.065 Uiso 1 1 calc R U . . .
C41 C -0.0971(4) 0.13541(19) 0.3589(2) 0.0717(11) Uani 1 1 d . . . . .
H41A H -0.0942 0.0969 0.3382 0.086 Uiso 1 1 calc R U . . .
C42 C -0.2071(4) 0.1700(2) 0.3509(2) 0.0780(12) Uani 1 1 d . . . . .
H42A H -0.2799 0.1552 0.3241 0.094 Uiso 1 1 calc R U . . .
C43 C -0.2084(3) 0.2267(2) 0.3828(2) 0.0710(11) Uani 1 1 d . . . . .
H43A H -0.2822 0.2504 0.3779 0.085 Uiso 1 1 calc R U . . .
C44 C -0.0984(3) 0.24842(15) 0.42261(18) 0.0472(8) Uani 1 1 d . . . . .
C45 C -0.0909(3) 0.30849(16) 0.45892(18) 0.0503(8) Uani 1 1 d . . . . .
C46 C -0.1715(4) 0.3579(2) 0.4383(2) 0.0776(12) Uani 1 1 d . . . . .
H46A H -0.2350 0.3537 0.4006 0.093 Uiso 1 1 calc R U . . .
C47 C -0.1565(5) 0.4126(2) 0.4740(3) 0.0933(16) Uani 1 1 d . . . . .
H47A H -0.2087 0.4459 0.4603 0.112 Uiso 1 1 calc R U . . .
C48 C -0.0635(5) 0.4175(2) 0.5301(3) 0.0841(14) Uani 1 1 d . . . . .
H48A H -0.0530 0.4538 0.5556 0.101 Uiso 1 1 calc R U . . .
C49 C 0.0151(4) 0.36740(16) 0.5484(2) 0.0605(9) Uani 1 1 d . . . . .
H49A H 0.0783 0.3711 0.5863 0.073 Uiso 1 1 calc R U . . .
O1 O 0.36829(18) 0.16397(8) 0.48230(9) 0.0342(4) Uani 1 1 d . . . . .
F4 F 0.7463(6) 0.0241(2) 0.2685(2) 0.182(2) Uani 1 1 d . . . . .
F3 F 0.6919(6) 0.1000(2) 0.2002(2) 0.201(3) Uani 1 1 d . . . . .
B1 B 0.7114(5) 0.0377(3) 0.2012(3) 0.0758(13) Uani 1 1 d . . . . .
F2 F 0.7859(7) 0.0263(3) 0.1561(4) 0.257(4) Uani 1 1 d . . . . .
F1 F 0.6087(7) 0.0117(5) 0.1842(4) 0.334(6) 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 N2 2.077(2) . ?
Cu1 N1 2.137(2) . ?
Cu1 P1 2.2734(7) . ?
Cu1 P2 2.3033(8) . ?
P1 C22 1.826(3) . ?
P1 C16 1.836(3) . ?
P1 C1 1.841(3) . ?
P2 C34 1.828(3) . ?
P2 C12 1.839(3) . ?
P2 C28 1.841(3) . ?
N1 C40 1.344(4) . ?
N1 C44 1.357(4) . ?
N2 C49 1.342(4) . ?
N2 C45 1.356(4) . ?
C1 C6 1.396(4) . ?
C1 C2 1.404(4) . ?
C2 C3 1.383(4) . ?
C3 C4 1.384(5) . ?
C4 C5 1.401(4) . ?
C5 C6 1.392(4) . ?
C5 C7 1.532(4) . ?
C6 O1 1.397(3) . ?
C7 C14 1.532(5) . ?
C7 C8 1.536(4) . ?
C7 C15 1.549(5) . ?
C8 C13 1.394(4) . ?
C8 C9 1.399(4) . ?
C9 C10 1.396(5) . ?
C10 C11 1.387(5) . ?
C11 C12 1.402(4) . ?
C12 C13 1.404(4) . ?
C13 O1 1.389(3) . ?
C16 C17 1.391(4) . ?
C16 C21 1.395(4) . ?
C21 C20 1.391(5) . ?
C20 C19 1.379(5) . ?
C19 C18 1.372(5) . ?
C18 C17 1.396(5) . ?
C22 C23 1.391(4) . ?
C22 C27 1.398(4) . ?
C23 C24 1.386(5) . ?
C24 C25 1.378(6) . ?
C25 C26 1.370(5) . ?
C26 C27 1.384(5) . ?
C28 C29 1.393(4) . ?
C28 C33 1.402(4) . ?
C29 C30 1.396(4) . ?
C30 C31 1.374(5) . ?
C31 C32 1.387(5) . ?
C32 C33 1.393(5) . ?
C34 C39 1.394(4) . ?
C34 C35 1.403(4) . ?
C35 C36 1.391(5) . ?
C36 C37 1.379(6) . ?
C37 C38 1.372(6) . ?
C38 C39 1.394(5) . ?
C40 C41 1.383(5) . ?
C41 C42 1.378(6) . ?
C42 C43 1.380(6) . ?
C43 C44 1.394(5) . ?
C44 C45 1.479(5) . ?
C45 C46 1.400(5) . ?
C46 C47 1.374(7) . ?
C47 C48 1.372(7) . ?
C48 C49 1.390(5) . ?
F4 B1 1.331(6) . ?
F3 B1 1.373(7) . ?
B1 F1 1.232(7) . ?
B1 F2 1.256(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
N2 Cu1 N1 79.12(10) . . ?
N2 Cu1 P1 126.66(7) . . ?
N1 Cu1 P1 105.13(7) . . ?
N2 Cu1 P2 110.30(7) . . ?
N1 Cu1 P2 117.27(7) . . ?
P1 Cu1 P2 113.63(3) . . ?
C22 P1 C16 103.27(13) . . ?
C22 P1 C1 104.15(12) . . ?
C16 P1 C1 102.51(12) . . ?
C22 P1 Cu1 118.02(9) . . ?
C16 P1 Cu1 118.90(9) . . ?
C1 P1 Cu1 108.05(9) . . ?
C34 P2 C12 105.21(13) . . ?
C34 P2 C28 100.59(13) . . ?
C12 P2 C28 103.36(12) . . ?
C34 P2 Cu1 117.62(9) . . ?
C12 P2 Cu1 109.73(9) . . ?
C28 P2 Cu1 118.63(9) . . ?
C40 N1 C44 117.8(3) . . ?
C40 N1 Cu1 128.2(2) . . ?
C44 N1 Cu1 112.6(2) . . ?
C49 N2 C45 118.6(3) . . ?
C49 N2 Cu1 124.3(2) . . ?
C45 N2 Cu1 113.8(2) . . ?
C6 C1 C2 117.2(2) . . ?
C6 C1 P1 117.98(19) . . ?
C2 C1 P1 124.3(2) . . ?
C3 C2 C1 120.0(3) . . ?
C2 C3 C4 120.9(3) . . ?
C3 C4 C5 121.5(3) . . ?
C6 C5 C4 116.0(3) . . ?
C6 C5 C7 119.5(2) . . ?
C4 C5 C7 124.5(2) . . ?
C5 C6 C1 124.4(2) . . ?
C5 C6 O1 120.2(2) . . ?
C1 C6 O1 115.4(2) . . ?
C5 C7 C14 111.2(3) . . ?
C5 C7 C8 108.1(2) . . ?
C14 C7 C8 110.9(3) . . ?
C5 C7 C15 108.1(3) . . ?
C14 C7 C15 110.0(3) . . ?
C8 C7 C15 108.5(3) . . ?
C13 C8 C9 116.8(3) . . ?
C13 C8 C7 119.0(2) . . ?
C9 C8 C7 124.2(3) . . ?
C10 C9 C8 120.9(3) . . ?
C11 C10 C9 120.8(3) . . ?
C10 C11 C12 120.4(3) . . ?
C11 C12 C13 117.1(3) . . ?
C11 C12 P2 124.2(2) . . ?
C13 C12 P2 118.2(2) . . ?
O1 C13 C8 120.7(2) . . ?
O1 C13 C12 115.3(2) . . ?
C8 C13 C12 124.0(3) . . ?
C17 C16 C21 118.9(3) . . ?
C17 C16 P1 118.4(2) . . ?
C21 C16 P1 122.6(2) . . ?
C20 C21 C16 120.4(3) . . ?
C19 C20 C21 119.9(3) . . ?
C18 C19 C20 120.4(3) . . ?
C19 C18 C17 120.1(3) . . ?
C16 C17 C18 120.2(3) . . ?
C23 C22 C27 118.7(3) . . ?
C23 C22 P1 118.4(2) . . ?
C27 C22 P1 122.9(2) . . ?
C24 C23 C22 120.5(3) . . ?
C25 C24 C23 120.3(3) . . ?
C26 C25 C24 119.7(3) . . ?
C25 C26 C27 121.0(3) . . ?
C26 C27 C22 119.9(3) . . ?
C29 C28 C33 118.8(3) . . ?
C29 C28 P2 118.5(2) . . ?
C33 C28 P2 122.7(2) . . ?
C28 C29 C30 120.6(3) . . ?
C31 C30 C29 119.9(3) . . ?
C30 C31 C32 120.6(3) . . ?
C31 C32 C33 119.8(3) . . ?
C32 C33 C28 120.3(3) . . ?
C39 C34 C35 118.7(3) . . ?
C39 C34 P2 124.5(2) . . ?
C35 C34 P2 116.8(2) . . ?
C36 C35 C34 120.5(3) . . ?
C37 C36 C35 120.0(4) . . ?
C38 C37 C36 120.0(3) . . ?
C37 C38 C39 120.9(4) . . ?
C34 C39 C38 119.8(3) . . ?
N1 C40 C41 123.9(4) . . ?
C42 C41 C40 118.0(4) . . ?
C41 C42 C43 119.4(3) . . ?
C42 C43 C44 119.7(4) . . ?
N1 C44 C43 121.2(3) . . ?
N1 C44 C45 115.3(3) . . ?
C43 C44 C45 123.5(3) . . ?
N2 C45 C46 120.9(4) . . ?
N2 C45 C44 115.6(3) . . ?
C46 C45 C44 123.4(3) . . ?
C47 C46 C45 119.8(4) . . ?
C48 C47 C46 119.1(4) . . ?
C47 C48 C49 119.2(4) . . ?
N2 C49 C48 122.4(4) . . ?
C13 O1 C6 115.95(19) . . ?
F1 B1 F2 109.3(7) . . ?
F1 B1 F4 106.8(6) . . ?
F2 B1 F4 119.5(7) . . ?
F1 B1 F3 109.0(7) . . ?
F2 B1 F3 106.9(6) . . ?
F4 B1 F3 104.9(5) . . ?

_refine_diff_density_max         1.307
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.122

_shelxl_version_number           2013-4


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: slow diffusion of diethyl ether into a solution of the complexes in dichloromethane under aerobic conditions'
