# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_sblmm180131
_database_code_depnum_ccdc_archive 'CCDC 1984727'
loop_
_audit_author_name
_audit_author_address
'Lydia Karmazin'
;CNRS
France
;
_audit_update_record             
;
2020-02-18 deposited with the CCDC.	2020-06-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H60 N4 O4 Zn, 2(B F4)'
_chemical_formula_sum            'C42 H60 B2 F8 N4 O4 Zn'
_chemical_formula_weight         923.93

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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                   12.5375(3)
_cell_length_b                   21.6425(6)
_cell_length_c                   18.0088(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.428(2)
_cell_angle_gamma                90
_cell_volume                     4877.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    7279
_cell_measurement_theta_min      3.20
_cell_measurement_theta_max      51.74

_exptl_crystal_description       rod
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_F_000             1936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.319
_shelx_estimated_absorpt_T_min   0.778
_shelx_estimated_absorpt_T_max   0.858
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5810
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Cu-ImuS microfocus tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            61559
_diffrn_reflns_av_unetI/netI     0.0737
_diffrn_reflns_av_R_equivalents  0.1384
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.196
_diffrn_reflns_theta_max         67.032
_diffrn_reflns_theta_full        67.032
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             8630
_reflns_number_gt                5359
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_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)+(0.0967P)²+14.6362P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8630
_refine_ls_number_parameters     551
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1363
_refine_ls_R_factor_gt           0.0883
_refine_ls_wR_factor_ref         0.2464
_refine_ls_wR_factor_gt          0.2152
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_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
C1 C 0.4392(5) 0.7230(3) 0.8446(3) 0.0449(14) Uani 1 1 d . . . . .
C2 C 0.4257(6) 0.6959(3) 0.9648(4) 0.0627(18) Uani 1 1 d . . . . .
H2A H 0.3845 0.7175 1.0022 0.075 Uiso 1 1 calc R U . . .
H2B H 0.4826 0.6710 0.9909 0.075 Uiso 1 1 calc R U . . .
C3 C 0.3518(5) 0.6548(3) 0.9132(3) 0.0526(16) Uani 1 1 d . . . . .
H3 H 0.2759 0.6652 0.9221 0.063 Uiso 1 1 calc R U . . .
C4 C 0.3664(6) 0.5848(3) 0.9212(4) 0.0665(19) Uani 1 1 d . . . . .
H4 H 0.3194 0.5640 0.8819 0.080 Uiso 1 1 calc R U . . .
C5 C 0.4804(6) 0.5636(4) 0.9135(5) 0.077(2) Uani 1 1 d . . . . .
H5A H 0.5055 0.5784 0.8661 0.116 Uiso 1 1 calc R U . . .
H5B H 0.4832 0.5183 0.9147 0.116 Uiso 1 1 calc R U . . .
H5C H 0.5263 0.5802 0.9547 0.116 Uiso 1 1 calc R U . . .
C6 C 0.3289(9) 0.5661(5) 0.9978(5) 0.107(3) Uani 1 1 d . . . . .
H6A H 0.3443 0.5223 1.0067 0.161 Uiso 1 1 calc R U . . .
H6B H 0.2518 0.5732 0.9990 0.161 Uiso 1 1 calc R U . . .
H6C H 0.3666 0.5910 1.0365 0.161 Uiso 1 1 calc R U . . .
C7 C 0.4594(5) 0.7430(3) 0.7075(3) 0.0455(14) Uani 1 1 d . . . . .
C8 C 0.4703(6) 0.7586(3) 0.5843(4) 0.0614(18) Uani 1 1 d . . . . .
H8A H 0.5310 0.7545 0.5519 0.074 Uiso 1 1 calc R U . . .
H8B H 0.4175 0.7877 0.5610 0.074 Uiso 1 1 calc R U . . .
C9 C 0.4192(5) 0.6957(3) 0.5974(3) 0.0487(15) Uani 1 1 d . . . . .
H9 H 0.4733 0.6630 0.5887 0.058 Uiso 1 1 calc R U . . .
C10 C 0.3191(5) 0.6817(3) 0.5488(3) 0.0504(15) Uani 1 1 d . . . . .
H10 H 0.2915 0.6404 0.5636 0.060 Uiso 1 1 calc R U . . .
C11 C 0.2295(6) 0.7292(4) 0.5549(4) 0.0670(19) Uani 1 1 d . . . . .
H11A H 0.2472 0.7669 0.5281 0.101 Uiso 1 1 calc R U . . .
H11B H 0.2216 0.7391 0.6074 0.101 Uiso 1 1 calc R U . . .
H11C H 0.1623 0.7121 0.5332 0.101 Uiso 1 1 calc R U . . .
C12 C 0.3535(6) 0.6770(4) 0.4686(4) 0.069(2) Uani 1 1 d . . . . .
H12A H 0.2922 0.6647 0.4357 0.104 Uiso 1 1 calc R U . . .
H12B H 0.4103 0.6461 0.4662 0.104 Uiso 1 1 calc R U . . .
H12C H 0.3800 0.7172 0.4529 0.104 Uiso 1 1 calc R U . . .
C13 C 0.4812(5) 0.7647(3) 0.7862(3) 0.0472(14) Uani 1 1 d . . . . .
C14 C 0.4277(5) 0.8290(3) 0.7940(4) 0.0554(16) Uani 1 1 d . . . . .
H14A H 0.4637 0.8593 0.7637 0.083 Uiso 1 1 calc R U . . .
H14B H 0.4336 0.8419 0.8462 0.083 Uiso 1 1 calc R U . . .
H14C H 0.3521 0.8264 0.7769 0.083 Uiso 1 1 calc R U . . .
C15 C 0.6052(5) 0.7696(3) 0.8006(4) 0.0600(18) Uani 1 1 d . . . . .
H15A H 0.6336 0.7977 0.7631 0.072 Uiso 1 1 calc R U . . .
H15B H 0.6212 0.7881 0.8502 0.072 Uiso 1 1 calc R U . . .
C16 C 0.6616(5) 0.7086(3) 0.7971(4) 0.0600(18) Uani 1 1 d . . . . .
C17 C 0.6876(6) 0.6832(4) 0.7294(4) 0.0660(19) Uani 1 1 d . . . . .
H17 H 0.6717 0.7056 0.6847 0.079 Uiso 1 1 calc R U . . .
C18 C 0.7365(6) 0.6256(4) 0.7263(5) 0.077(2) Uani 1 1 d . . . . .
H18 H 0.7521 0.6084 0.6796 0.092 Uiso 1 1 calc R U . . .
C19 C 0.7620(6) 0.5937(4) 0.7901(6) 0.085(3) Uani 1 1 d . . . . .
H19 H 0.7953 0.5544 0.7877 0.102 Uiso 1 1 calc R U . . .
C20 C 0.7396(6) 0.6186(5) 0.8589(6) 0.086(3) Uani 1 1 d . . . . .
H20 H 0.7590 0.5969 0.9035 0.103 Uiso 1 1 calc R U . . .
C21 C 0.6887(6) 0.6755(4) 0.8613(5) 0.076(2) Uani 1 1 d . . . . .
H21 H 0.6720 0.6921 0.9081 0.091 Uiso 1 1 calc R U . . .
C22 C 0.2247(5) 0.5211(3) 0.7123(3) 0.0492(15) Uani 1 1 d . . . . .
C23 C 0.3479(5) 0.4462(3) 0.7038(4) 0.0595(17) Uani 1 1 d . . . . .
H23A H 0.3668 0.4320 0.6540 0.071 Uiso 1 1 calc R U . . .
H23B H 0.3681 0.4138 0.7408 0.071 Uiso 1 1 calc R U . . .
C24 C 0.4037(5) 0.5078(3) 0.7243(4) 0.0562(16) Uani 1 1 d . . . . .
H24 H 0.4338 0.5050 0.7769 0.067 Uiso 1 1 calc R U . . .
C25 C 0.4923(6) 0.5256(3) 0.6757(4) 0.0641(19) Uani 1 1 d . . . . .
H25 H 0.5165 0.5679 0.6912 0.077 Uiso 1 1 calc R U . . .
C26 C 0.4599(7) 0.5283(3) 0.5940(4) 0.074(2) Uani 1 1 d . . . . .
H26A H 0.5165 0.5485 0.5675 0.112 Uiso 1 1 calc R U . . .
H26B H 0.3935 0.5520 0.5865 0.112 Uiso 1 1 calc R U . . .
H26C H 0.4488 0.4863 0.5748 0.112 Uiso 1 1 calc R U . . .
C27 C 0.5873(7) 0.4816(4) 0.6916(6) 0.099(3) Uani 1 1 d . . . . .
H27A H 0.5692 0.4405 0.6717 0.149 Uiso 1 1 calc R U . . .
H27B H 0.6033 0.4788 0.7454 0.149 Uiso 1 1 calc R U . . .
H27C H 0.6499 0.4975 0.6677 0.149 Uiso 1 1 calc R U . . .
C28 C 0.0928(5) 0.6091(3) 0.7134(3) 0.0466(14) Uani 1 1 d . . . . .
C29 C -0.0141(6) 0.6924(3) 0.6997(4) 0.0639(19) Uani 1 1 d . . . . .
H29A H -0.0727 0.7084 0.7288 0.077 Uiso 1 1 calc R U . . .
H29B H -0.0241 0.7076 0.6479 0.077 Uiso 1 1 calc R U . . .
C30 C 0.0948(5) 0.7116(3) 0.7349(3) 0.0468(14) Uani 1 1 d . . . . .
H30 H 0.1260 0.7446 0.7040 0.056 Uiso 1 1 calc R U . . .
C31 C 0.0941(5) 0.7334(3) 0.8157(4) 0.0531(16) Uani 1 1 d . . . . .
H31 H 0.1697 0.7418 0.8337 0.064 Uiso 1 1 calc R U . . .
C32 C 0.0323(6) 0.7948(3) 0.8174(5) 0.073(2) Uani 1 1 d . . . . .
H32A H 0.0551 0.8220 0.7779 0.109 Uiso 1 1 calc R U . . .
H32B H 0.0468 0.8149 0.8658 0.109 Uiso 1 1 calc R U . . .
H32C H -0.0445 0.7866 0.8098 0.109 Uiso 1 1 calc R U . . .
C33 C 0.0486(6) 0.6848(3) 0.8675(4) 0.0625(18) Uani 1 1 d . . . . .
H33A H -0.0268 0.6774 0.8527 0.094 Uiso 1 1 calc R U . . .
H33B H 0.0549 0.6999 0.9189 0.094 Uiso 1 1 calc R U . . .
H33C H 0.0888 0.6462 0.8640 0.094 Uiso 1 1 calc R U . . .
C34 C 0.1108(5) 0.5402(3) 0.7136(4) 0.0496(15) Uani 1 1 d . . . . .
C35 C 0.0682(5) 0.5139(3) 0.7887(4) 0.0630(18) Uani 1 1 d . . . . .
H35A H 0.0746 0.4688 0.7893 0.094 Uiso 1 1 calc R U . . .
H35B H -0.0069 0.5255 0.7921 0.094 Uiso 1 1 calc R U . . .
H35C H 0.1106 0.5312 0.8312 0.094 Uiso 1 1 calc R U . . .
C36 C 0.0481(6) 0.5105(3) 0.6474(4) 0.0625(18) Uani 1 1 d . . . . .
H36A H 0.0534 0.4650 0.6519 0.075 Uiso 1 1 calc R U . . .
H36B H -0.0282 0.5219 0.6490 0.075 Uiso 1 1 calc R U . . .
C37 C 0.0875(6) 0.5299(3) 0.5737(4) 0.0612(18) Uani 1 1 d . . . . .
C38 C 0.1632(6) 0.4936(4) 0.5384(4) 0.074(2) Uani 1 1 d . . . . .
H38 H 0.1893 0.4570 0.5622 0.089 Uiso 1 1 calc R U . . .
C39 C 0.2003(8) 0.5095(5) 0.4708(5) 0.089(3) Uani 1 1 d . . . . .
H39 H 0.2515 0.4842 0.4486 0.106 Uiso 1 1 calc R U . . .
C40 C 0.1637(9) 0.5611(6) 0.4362(5) 0.100(3) Uani 1 1 d . . . . .
H40 H 0.1897 0.5721 0.3895 0.121 Uiso 1 1 calc R U . . .
C41 C 0.0889(9) 0.5982(4) 0.4675(5) 0.090(3) Uani 1 1 d . . . . .
H41 H 0.0635 0.6346 0.4427 0.109 Uiso 1 1 calc R U . . .
C42 C 0.0502(7) 0.5814(4) 0.5375(5) 0.081(2) Uani 1 1 d . . . . .
H42 H -0.0020 0.6064 0.5591 0.097 Uiso 1 1 calc R U . . .
N1 N 0.3747(4) 0.6763(2) 0.8372(3) 0.0483(12) Uani 1 1 d . . . . .
N2 N 0.4026(4) 0.6981(2) 0.6799(3) 0.0453(12) Uani 1 1 d . . . . .
N3 N 0.3116(4) 0.5529(2) 0.7212(3) 0.0450(12) Uani 1 1 d . . . . .
N4 N 0.1585(4) 0.6532(2) 0.7286(3) 0.0426(11) Uani 1 1 d . . . . .
O1 O 0.4708(4) 0.7399(2) 0.9135(2) 0.0583(12) Uani 1 1 d . . . . .
O2 O 0.5071(4) 0.7795(2) 0.6591(2) 0.0572(11) Uani 1 1 d . . . . .
O3 O 0.2353(4) 0.46023(18) 0.7042(3) 0.0584(12) Uani 1 1 d . . . . .
O4 O -0.0097(3) 0.6246(2) 0.7020(3) 0.0595(12) Uani 1 1 d . . . . .
B1 B 0.7310(8) 0.6750(5) 0.5017(6) 0.078(3) Uani 1 1 d . . . . .
B2 B 0.3015(16) 0.3911(7) 0.8901(8) 0.126(3) Uani 1 1 d . . . . .
F1 F 0.6962(5) 0.7353(3) 0.5062(4) 0.134(2) Uani 1 1 d . . . . .
F2 F 0.6498(5) 0.6376(3) 0.5161(5) 0.151(3) Uani 1 1 d . . . . .
F3 F 0.8160(5) 0.6671(3) 0.5491(3) 0.128(2) Uani 1 1 d . . . . .
F4 F 0.7604(5) 0.6677(4) 0.4315(3) 0.137(2) Uani 1 1 d . . . . .
F5 F 0.2947(5) 0.4497(2) 0.8679(3) 0.115(2) Uani 1 1 d . . . . .
F6 F 0.2623(14) 0.3477(7) 0.8302(9) 0.126(3) Uani 0.5 1 d . . P A 1
F7 F 0.2766(12) 0.3838(7) 0.9630(8) 0.126(3) Uani 0.5 1 d . . P A 1
F8 F 0.4078(12) 0.3756(5) 0.8804(7) 0.126(3) Uani 0.5 1 d . . P A 1
F6B F 0.3175(13) 0.3473(7) 0.8398(9) 0.126(3) Uani 0.5 1 d . . P A 2
F7B F 0.3438(13) 0.3746(7) 0.9537(8) 0.126(3) Uani 0.5 1 d . . P A 2
F8B F 0.1972(13) 0.3685(6) 0.8665(7) 0.126(3) Uani 0.5 1 d . . P A 2
Zn1 Zn 0.31614(6) 0.64291(3) 0.74076(4) 0.0417(2) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.296(7) . ?
C1 O1 1.331(7) . ?
C1 C13 1.505(8) . ?
C2 O1 1.465(8) . ?
C2 C3 1.553(9) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 N1 1.489(8) . ?
C3 C4 1.532(9) . ?
C3 H3 1.0000 . ?
C4 C5 1.517(10) . ?
C4 C6 1.538(11) . ?
C4 H4 1.0000 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 N2 1.285(7) . ?
C7 O2 1.343(7) . ?
C7 C13 1.503(8) . ?
C8 O2 1.469(8) . ?
C8 C9 1.527(9) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 N2 1.514(7) . ?
C9 C10 1.518(8) . ?
C9 H9 1.0000 . ?
C10 C11 1.533(9) . ?
C10 C12 1.534(9) . ?
C10 H10 1.0000 . ?
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 C14 1.556(8) . ?
C13 C15 1.564(8) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.501(10) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C21 1.385(10) . ?
C16 C17 1.393(10) . ?
C17 C18 1.393(11) . ?
C17 H17 0.9500 . ?
C18 C19 1.361(12) . ?
C18 H18 0.9500 . ?
C19 C20 1.395(12) . ?
C19 H19 0.9500 . ?
C20 C21 1.388(12) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 N3 1.290(8) . ?
C22 O3 1.332(7) . ?
C22 C34 1.489(9) . ?
C23 O3 1.445(8) . ?
C23 C24 1.540(9) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.504(9) . ?
C24 N3 1.512(8) . ?
C24 H24 1.0000 . ?
C25 C26 1.504(11) . ?
C25 C27 1.538(10) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 N4 1.280(7) . ?
C28 O4 1.332(7) . ?
C28 C34 1.508(8) . ?
C29 O4 1.470(8) . ?
C29 C30 1.527(9) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 N4 1.502(7) . ?
C30 C31 1.531(9) . ?
C30 H30 1.0000 . ?
C31 C33 1.538(9) . ?
C31 C32 1.540(9) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C36 1.529(9) . ?
C34 C35 1.589(9) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.504(10) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C42 1.360(10) . ?
C37 C38 1.412(11) . ?
C38 C39 1.372(11) . ?
C38 H38 0.9500 . ?
C39 C40 1.346(14) . ?
C39 H39 0.9500 . ?
C40 C41 1.382(14) . ?
C40 H40 0.9500 . ?
C41 C42 1.424(12) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
N1 Zn1 1.982(5) . ?
N2 Zn1 1.987(5) . ?
N3 Zn1 1.980(5) . ?
N4 Zn1 1.988(5) . ?
B1 F3 1.336(11) . ?
B1 F2 1.339(11) . ?
B1 F4 1.346(11) . ?
B1 F1 1.381(11) . ?
B2 F7B 1.284(19) . ?
B2 F5 1.331(15) . ?
B2 F6B 1.33(2) . ?
B2 F7 1.38(2) . ?
B2 F8 1.40(2) . ?
B2 F8B 1.44(2) . ?
B2 F6 1.49(2) . ?
F6B F8B 1.67(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 O1 117.4(6) . . ?
N1 C1 C13 129.6(5) . . ?
O1 C1 C13 112.9(5) . . ?
O1 C2 C3 103.5(5) . . ?
O1 C2 H2A 111.1 . . ?
C3 C2 H2A 111.1 . . ?
O1 C2 H2B 111.1 . . ?
C3 C2 H2B 111.1 . . ?
H2A C2 H2B 109.0 . . ?
N1 C3 C4 111.5(5) . . ?
N1 C3 C2 103.3(5) . . ?
C4 C3 C2 116.5(6) . . ?
N1 C3 H3 108.4 . . ?
C4 C3 H3 108.4 . . ?
C2 C3 H3 108.4 . . ?
C5 C4 C3 113.6(6) . . ?
C5 C4 C6 110.0(7) . . ?
C3 C4 C6 107.6(7) . . ?
C5 C4 H4 108.5 . . ?
C3 C4 H4 108.5 . . ?
C6 C4 H4 108.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 O2 116.8(5) . . ?
N2 C7 C13 131.8(5) . . ?
O2 C7 C13 111.4(5) . . ?
O2 C8 C9 104.2(5) . . ?
O2 C8 H8A 110.9 . . ?
C9 C8 H8A 110.9 . . ?
O2 C8 H8B 110.9 . . ?
C9 C8 H8B 110.9 . . ?
H8A C8 H8B 108.9 . . ?
N2 C9 C10 114.6(5) . . ?
N2 C9 C8 101.8(5) . . ?
C10 C9 C8 115.4(6) . . ?
N2 C9 H9 108.2 . . ?
C10 C9 H9 108.2 . . ?
C8 C9 H9 108.2 . . ?
C9 C10 C11 114.1(5) . . ?
C9 C10 C12 106.7(5) . . ?
C11 C10 C12 111.2(6) . . ?
C9 C10 H10 108.2 . . ?
C11 C10 H10 108.2 . . ?
C12 C10 H10 108.2 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C7 C13 C1 114.9(5) . . ?
C7 C13 C14 108.1(5) . . ?
C1 C13 C14 107.6(5) . . ?
C7 C13 C15 107.5(5) . . ?
C1 C13 C15 108.1(5) . . ?
C14 C13 C15 110.7(5) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C13 113.6(5) . . ?
C16 C15 H15A 108.8 . . ?
C13 C15 H15A 108.8 . . ?
C16 C15 H15B 108.8 . . ?
C13 C15 H15B 108.8 . . ?
H15A C15 H15B 107.7 . . ?
C21 C16 C17 117.9(7) . . ?
C21 C16 C15 120.9(7) . . ?
C17 C16 C15 121.2(7) . . ?
C18 C17 C16 121.0(8) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C19 C18 C17 120.0(8) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 120.3(8) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C21 C20 C19 119.2(9) . . ?
C21 C20 H20 120.4 . . ?
C19 C20 H20 120.4 . . ?
C16 C21 C20 121.4(8) . . ?
C16 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
N3 C22 O3 116.9(6) . . ?
N3 C22 C34 130.8(5) . . ?
O3 C22 C34 112.2(5) . . ?
O3 C23 C24 104.3(5) . . ?
O3 C23 H23A 110.9 . . ?
C24 C23 H23A 110.9 . . ?
O3 C23 H23B 110.9 . . ?
C24 C23 H23B 110.9 . . ?
H23A C23 H23B 108.9 . . ?
C25 C24 N3 113.7(5) . . ?
C25 C24 C23 115.0(6) . . ?
N3 C24 C23 102.4(5) . . ?
C25 C24 H24 108.5 . . ?
N3 C24 H24 108.5 . . ?
C23 C24 H24 108.5 . . ?
C26 C25 C24 114.5(6) . . ?
C26 C25 C27 111.5(7) . . ?
C24 C25 C27 108.9(7) . . ?
C26 C25 H25 107.2 . . ?
C24 C25 H25 107.2 . . ?
C27 C25 H25 107.2 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N4 C28 O4 116.6(5) . . ?
N4 C28 C34 130.0(6) . . ?
O4 C28 C34 113.1(5) . . ?
O4 C29 C30 103.2(5) . . ?
O4 C29 H29A 111.1 . . ?
C30 C29 H29A 111.1 . . ?
O4 C29 H29B 111.1 . . ?
C30 C29 H29B 111.1 . . ?
H29A C29 H29B 109.1 . . ?
N4 C30 C29 101.9(5) . . ?
N4 C30 C31 111.3(5) . . ?
C29 C30 C31 115.0(5) . . ?
N4 C30 H30 109.4 . . ?
C29 C30 H30 109.4 . . ?
C31 C30 H30 109.4 . . ?
C30 C31 C33 112.9(5) . . ?
C30 C31 C32 108.5(6) . . ?
C33 C31 C32 111.8(5) . . ?
C30 C31 H31 107.8 . . ?
C33 C31 H31 107.8 . . ?
C32 C31 H31 107.8 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C22 C34 C28 114.7(5) . . ?
C22 C34 C36 108.6(5) . . ?
C28 C34 C36 110.1(6) . . ?
C22 C34 C35 106.6(5) . . ?
C28 C34 C35 107.4(5) . . ?
C36 C34 C35 109.3(5) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C34 113.0(6) . . ?
C37 C36 H36A 109.0 . . ?
C34 C36 H36A 109.0 . . ?
C37 C36 H36B 109.0 . . ?
C34 C36 H36B 109.0 . . ?
H36A C36 H36B 107.8 . . ?
C42 C37 C38 117.5(8) . . ?
C42 C37 C36 122.0(8) . . ?
C38 C37 C36 120.5(7) . . ?
C39 C38 C37 122.1(9) . . ?
C39 C38 H38 118.9 . . ?
C37 C38 H38 118.9 . . ?
C40 C39 C38 119.7(10) . . ?
C40 C39 H39 120.2 . . ?
C38 C39 H39 120.2 . . ?
C39 C40 C41 121.0(10) . . ?
C39 C40 H40 119.5 . . ?
C41 C40 H40 119.5 . . ?
C40 C41 C42 119.2(9) . . ?
C40 C41 H41 120.4 . . ?
C42 C41 H41 120.4 . . ?
C37 C42 C41 120.5(9) . . ?
C37 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
C1 N1 C3 107.6(5) . . ?
C1 N1 Zn1 124.8(4) . . ?
C3 N1 Zn1 127.5(4) . . ?
C7 N2 C9 107.5(5) . . ?
C7 N2 Zn1 123.3(4) . . ?
C9 N2 Zn1 129.2(4) . . ?
C22 N3 C24 107.3(5) . . ?
C22 N3 Zn1 124.2(4) . . ?
C24 N3 Zn1 128.0(4) . . ?
C28 N4 C30 107.8(5) . . ?
C28 N4 Zn1 124.2(4) . . ?
C30 N4 Zn1 128.0(4) . . ?
C1 O1 C2 107.7(5) . . ?
C7 O2 C8 106.6(5) . . ?
C22 O3 C23 108.2(5) . . ?
C28 O4 C29 106.8(5) . . ?
F3 B1 F2 112.7(8) . . ?
F3 B1 F4 109.4(8) . . ?
F2 B1 F4 111.4(10) . . ?
F3 B1 F1 109.1(10) . . ?
F2 B1 F1 108.3(8) . . ?
F4 B1 F1 105.8(8) . . ?
F7B B2 F5 123.3(14) . . ?
F7B B2 F6B 109.6(15) . . ?
F5 B2 F6B 118.8(14) . . ?
F5 B2 F7 112.5(14) . . ?
F5 B2 F8 103.6(15) . . ?
F7 B2 F8 111.4(13) . . ?
F7B B2 F8B 119.3(17) . . ?
F5 B2 F8B 101.3(12) . . ?
F6B B2 F8B 74.2(12) . . ?
F5 B2 F6 111.7(11) . . ?
F7 B2 F6 122.2(16) . . ?
F8 B2 F6 91.9(14) . . ?
B2 F6B F8B 55.7(11) . . ?
B2 F8B F6B 50.1(9) . . ?
N3 Zn1 N1 121.3(2) . . ?
N3 Zn1 N2 120.33(19) . . ?
N1 Zn1 N2 94.5(2) . . ?
N3 Zn1 N4 94.17(19) . . ?
N1 Zn1 N4 111.7(2) . . ?
N2 Zn1 N4 116.3(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C2 C3 N1 6.6(7) . . . . ?
O1 C2 C3 C4 129.2(6) . . . . ?
N1 C3 C4 C5 64.2(8) . . . . ?
C2 C3 C4 C5 -54.0(8) . . . . ?
N1 C3 C4 C6 -173.7(6) . . . . ?
C2 C3 C4 C6 68.1(8) . . . . ?
O2 C8 C9 N2 17.2(6) . . . . ?
O2 C8 C9 C10 141.9(5) . . . . ?
N2 C9 C10 C11 60.5(7) . . . . ?
C8 C9 C10 C11 -57.3(7) . . . . ?
N2 C9 C10 C12 -176.3(5) . . . . ?
C8 C9 C10 C12 65.9(7) . . . . ?
N2 C7 C13 C1 7.5(10) . . . . ?
O2 C7 C13 C1 -174.6(5) . . . . ?
N2 C7 C13 C14 -112.6(7) . . . . ?
O2 C7 C13 C14 65.3(6) . . . . ?
N2 C7 C13 C15 127.8(7) . . . . ?
O2 C7 C13 C15 -54.2(7) . . . . ?
N1 C1 C13 C7 -10.8(9) . . . . ?
O1 C1 C13 C7 172.6(5) . . . . ?
N1 C1 C13 C14 109.5(7) . . . . ?
O1 C1 C13 C14 -67.1(6) . . . . ?
N1 C1 C13 C15 -130.9(7) . . . . ?
O1 C1 C13 C15 52.5(7) . . . . ?
C7 C13 C15 C16 -64.6(7) . . . . ?
C1 C13 C15 C16 59.9(7) . . . . ?
C14 C13 C15 C16 177.5(6) . . . . ?
C13 C15 C16 C21 -96.5(8) . . . . ?
C13 C15 C16 C17 82.9(8) . . . . ?
C21 C16 C17 C18 1.8(11) . . . . ?
C15 C16 C17 C18 -177.6(6) . . . . ?
C16 C17 C18 C19 -1.6(11) . . . . ?
C17 C18 C19 C20 -0.1(12) . . . . ?
C18 C19 C20 C21 1.6(12) . . . . ?
C17 C16 C21 C20 -0.3(11) . . . . ?
C15 C16 C21 C20 179.1(7) . . . . ?
C19 C20 C21 C16 -1.3(12) . . . . ?
O3 C23 C24 C25 -133.1(6) . . . . ?
O3 C23 C24 N3 -9.2(7) . . . . ?
N3 C24 C25 C26 -62.1(8) . . . . ?
C23 C24 C25 C26 55.4(8) . . . . ?
N3 C24 C25 C27 172.3(6) . . . . ?
C23 C24 C25 C27 -70.2(8) . . . . ?
O4 C29 C30 N4 18.3(6) . . . . ?
O4 C29 C30 C31 -102.2(6) . . . . ?
N4 C30 C31 C33 -58.1(7) . . . . ?
C29 C30 C31 C33 57.1(7) . . . . ?
N4 C30 C31 C32 177.3(5) . . . . ?
C29 C30 C31 C32 -67.4(7) . . . . ?
N3 C22 C34 C28 11.0(10) . . . . ?
O3 C22 C34 C28 -173.0(5) . . . . ?
N3 C22 C34 C36 134.6(7) . . . . ?
O3 C22 C34 C36 -49.4(7) . . . . ?
N3 C22 C34 C35 -107.7(8) . . . . ?
O3 C22 C34 C35 68.3(7) . . . . ?
N4 C28 C34 C22 -17.5(10) . . . . ?
O4 C28 C34 C22 169.4(5) . . . . ?
N4 C28 C34 C36 -140.3(7) . . . . ?
O4 C28 C34 C36 46.6(7) . . . . ?
N4 C28 C34 C35 100.8(8) . . . . ?
O4 C28 C34 C35 -72.3(7) . . . . ?
C22 C34 C36 C37 -60.6(7) . . . . ?
C28 C34 C36 C37 65.7(7) . . . . ?
C35 C34 C36 C37 -176.6(6) . . . . ?
C34 C36 C37 C42 -87.6(8) . . . . ?
C34 C36 C37 C38 94.2(8) . . . . ?
C42 C37 C38 C39 1.2(11) . . . . ?
C36 C37 C38 C39 179.4(7) . . . . ?
C37 C38 C39 C40 -0.3(13) . . . . ?
C38 C39 C40 C41 -0.3(13) . . . . ?
C39 C40 C41 C42 -0.1(13) . . . . ?
C38 C37 C42 C41 -1.5(11) . . . . ?
C36 C37 C42 C41 -179.7(6) . . . . ?
C40 C41 C42 C37 1.0(12) . . . . ?
O1 C1 N1 C3 1.3(7) . . . . ?
C13 C1 N1 C3 -175.2(6) . . . . ?
O1 C1 N1 Zn1 179.7(4) . . . . ?
C13 C1 N1 Zn1 3.2(9) . . . . ?
C4 C3 N1 C1 -130.9(6) . . . . ?
C2 C3 N1 C1 -5.0(7) . . . . ?
C4 C3 N1 Zn1 50.8(7) . . . . ?
C2 C3 N1 Zn1 176.7(4) . . . . ?
O2 C7 N2 C9 7.2(7) . . . . ?
C13 C7 N2 C9 -175.0(6) . . . . ?
O2 C7 N2 Zn1 -174.9(4) . . . . ?
C13 C7 N2 Zn1 2.9(10) . . . . ?
C10 C9 N2 C7 -140.5(6) . . . . ?
C8 C9 N2 C7 -15.2(7) . . . . ?
C10 C9 N2 Zn1 41.8(8) . . . . ?
C8 C9 N2 Zn1 167.1(4) . . . . ?
O3 C22 N3 C24 -3.4(7) . . . . ?
C34 C22 N3 C24 172.5(7) . . . . ?
O3 C22 N3 Zn1 -175.9(4) . . . . ?
C34 C22 N3 Zn1 0.0(10) . . . . ?
C25 C24 N3 C22 132.5(6) . . . . ?
C23 C24 N3 C22 7.8(7) . . . . ?
C25 C24 N3 Zn1 -55.3(7) . . . . ?
C23 C24 N3 Zn1 -180.0(4) . . . . ?
O4 C28 N4 C30 4.3(7) . . . . ?
C34 C28 N4 C30 -168.6(6) . . . . ?
O4 C28 N4 Zn1 -175.5(4) . . . . ?
C34 C28 N4 Zn1 11.6(9) . . . . ?
C29 C30 N4 C28 -14.5(7) . . . . ?
C31 C30 N4 C28 108.6(6) . . . . ?
C29 C30 N4 Zn1 165.4(4) . . . . ?
C31 C30 N4 Zn1 -71.6(6) . . . . ?
N1 C1 O1 C2 3.4(7) . . . . ?
C13 C1 O1 C2 -179.6(5) . . . . ?
C3 C2 O1 C1 -6.1(7) . . . . ?
N2 C7 O2 C8 4.8(8) . . . . ?
C13 C7 O2 C8 -173.5(5) . . . . ?
C9 C8 O2 C7 -14.2(7) . . . . ?
N3 C22 O3 C23 -3.1(8) . . . . ?
C34 C22 O3 C23 -179.8(5) . . . . ?
C24 C23 O3 C22 7.9(7) . . . . ?
N4 C28 O4 C29 8.5(8) . . . . ?
C34 C28 O4 C29 -177.4(5) . . . . ?
C30 C29 O4 C28 -16.9(7) . . . . ?
F7B B2 F6B F8B 116.0(19) . . . . ?
F5 B2 F6B F8B -94.4(16) . . . . ?
F7B B2 F8B F6B -104.0(19) . . . . ?
F5 B2 F8B F6B 117.0(15) . . . . ?

_refine_diff_density_max         0.969
_refine_diff_density_min         -0.764
_refine_diff_density_rms         0.078

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.000 326 79 ' '
2 0.500 0.000 0.500 326 79 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
 The residual electron density was assigned to half a molecule
 of dichloromethane and half a molecule of the diethyl ether
 solvent [158/4 = 40 e per asymetric unit; half a molecule of
 CH2Cl2 and half a molecule of C4H10O would give 42e].
;



####################################################################### 
# 
# 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_sblmm171213
_database_code_depnum_ccdc_archive 'CCDC 1984728'
loop_
_audit_author_name
_audit_author_address
'Lydia Karmazin'
;CNRS
France
;
_audit_update_record             
;
2020-02-18 deposited with the CCDC.	2020-06-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H60 Cu N4 O4, 2(B F4), C H2 Cl2'
_chemical_formula_sum            'C43 H62 B2 Cl2 Cu F8 N4 O4'
_chemical_formula_weight         1007.02

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'
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                   11.9804(2)
_cell_length_b                   14.2208(3)
_cell_length_c                   14.3883(3)
_cell_angle_alpha                82.8470(10)
_cell_angle_beta                 81.6010(10)
_cell_angle_gamma                83.0380(10)
_cell_volume                     2392.89(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    47472
_cell_measurement_theta_min      0.998
_cell_measurement_theta_max      27.485

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_F_000             1050
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.380
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.644
_shelx_estimated_absorpt_T_min   0.739
_shelx_estimated_absorpt_T_max   0.882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.72597
_exptl_absorpt_correction_T_max  0.91434
_exptl_absorpt_process_details   'MULscanABS in PLATON (Spek, 2003)'
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            69465
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_av_R_equivalents  0.0750
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.439
_diffrn_reflns_theta_max         27.459
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10963
_reflns_number_gt                8754
_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       'Collect (Nonius B.V., 1998)'
_computing_cell_refinement       'Denzo (Otwinowski & Minor, 1997)'
_computing_data_reduction        'Denzo (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'

_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)+(0.0889P)²+1.9702P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10963
_refine_ls_number_parameters     587
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0576
_refine_ls_wR_factor_ref         0.1689
_refine_ls_wR_factor_gt          0.1511
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_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
C1 C 0.9028(2) 0.03810(19) 0.2790(2) 0.0295(6) Uani 1 1 d . . . . .
H1 H 0.9754 0.0635 0.2849 0.035 Uiso 1 1 calc R U . . .
C2 C 0.9277(3) -0.0399(2) 0.2128(2) 0.0494(9) Uani 1 1 d . . . . .
H2A H 1.0065 -0.0415 0.1804 0.059 Uiso 1 1 calc R U . . .
H2B H 0.9160 -0.1031 0.2479 0.059 Uiso 1 1 calc R U . . .
C3 C 0.8028(3) 0.0765(2) 0.1567(2) 0.0343(6) Uani 1 1 d . . . . .
C4 C 0.8447(4) 0.0070(3) 0.3770(3) 0.0533(10) Uani 1 1 d . . . . .
H4 H 0.8257 0.0644 0.4123 0.064 Uiso 1 1 calc R U . . .
C5 C 0.7340(4) -0.0366(4) 0.3738(5) 0.100(2) Uani 1 1 d . . . . .
H5A H 0.6825 0.0099 0.3403 0.150 Uiso 1 1 calc R U . . .
H5B H 0.6980 -0.0535 0.4384 0.150 Uiso 1 1 calc R U . . .
H5C H 0.7511 -0.0939 0.3408 0.150 Uiso 1 1 calc R U . . .
C6 C 0.9282(5) -0.0646(3) 0.4299(3) 0.0721(13) Uani 1 1 d . . . . .
H6A H 0.9386 -0.1252 0.4023 0.108 Uiso 1 1 calc R U . . .
H6B H 0.8973 -0.0751 0.4968 0.108 Uiso 1 1 calc R U . . .
H6C H 1.0014 -0.0388 0.4240 0.108 Uiso 1 1 calc R U . . .
C7 C 0.7251(3) 0.1167(2) 0.0844(2) 0.0356(7) Uani 1 1 d . . . . .
C8 C 0.6862(2) 0.2212(2) 0.0892(2) 0.0312(6) Uani 1 1 d . . . . .
C9 C 0.5893(3) 0.3581(2) 0.0364(2) 0.0390(7) Uani 1 1 d . . . . .
H9A H 0.5056 0.3635 0.0514 0.047 Uiso 1 1 calc R U . . .
H9B H 0.6106 0.4052 -0.0180 0.047 Uiso 1 1 calc R U . . .
C10 C 0.6448(2) 0.3733(2) 0.1228(2) 0.0300(6) Uani 1 1 d . . . . .
H10 H 0.5840 0.3947 0.1734 0.036 Uiso 1 1 calc R U . . .
C11 C 0.7347(2) 0.4429(2) 0.1052(2) 0.0314(6) Uani 1 1 d . . . . .
H11 H 0.7704 0.4394 0.1644 0.038 Uiso 1 1 calc R U . . .
C12 C 0.8286(3) 0.4201(2) 0.0253(2) 0.0392(7) Uani 1 1 d . . . . .
H12A H 0.7971 0.4290 -0.0347 0.059 Uiso 1 1 calc R U . . .
H12B H 0.8612 0.3538 0.0371 0.059 Uiso 1 1 calc R U . . .
H12C H 0.8878 0.4626 0.0221 0.059 Uiso 1 1 calc R U . . .
C13 C 0.6774(3) 0.5443(2) 0.0862(2) 0.0414(7) Uani 1 1 d . . . . .
H13A H 0.7330 0.5900 0.0841 0.062 Uiso 1 1 calc R U . . .
H13B H 0.6151 0.5564 0.1369 0.062 Uiso 1 1 calc R U . . .
H13C H 0.6475 0.5514 0.0256 0.062 Uiso 1 1 calc R U . . .
C14 C 0.7871(3) 0.1028(2) -0.0167(2) 0.0378(7) Uani 1 1 d . . . . .
H14A H 0.8175 0.0350 -0.0183 0.045 Uiso 1 1 calc R U . . .
H14B H 0.7310 0.1174 -0.0620 0.045 Uiso 1 1 calc R U . . .
C15 C 0.8842(3) 0.1644(2) -0.0494(2) 0.0390(7) Uani 1 1 d . . . . .
C16 C 0.9829(3) 0.1507(3) -0.0078(2) 0.0452(8) Uani 1 1 d . . . . .
H16 H 0.9904 0.1018 0.0430 0.054 Uiso 1 1 calc R U . . .
C17 C 1.0705(3) 0.2064(3) -0.0386(3) 0.0576(10) Uani 1 1 d . . . . .
H17 H 1.1375 0.1962 -0.0091 0.069 Uiso 1 1 calc R U . . .
C18 C 1.0597(4) 0.2779(3) -0.1136(3) 0.0624(11) Uani 1 1 d . . . . .
H18 H 1.1190 0.3172 -0.1348 0.075 Uiso 1 1 calc R U . . .
C19 C 0.9621(4) 0.2914(3) -0.1570(3) 0.0551(10) Uani 1 1 d . . . . .
H19 H 0.9551 0.3391 -0.2088 0.066 Uiso 1 1 calc R U . . .
C20 C 0.8746(3) 0.2351(2) -0.1247(2) 0.0450(8) Uani 1 1 d . . . . .
H20 H 0.8076 0.2450 -0.1542 0.054 Uiso 1 1 calc R U . . .
C21 C 0.6188(3) 0.0613(2) 0.1024(3) 0.0468(8) Uani 1 1 d . . . . .
H21A H 0.5815 0.0664 0.1671 0.070 Uiso 1 1 calc R U . . .
H21B H 0.6418 -0.0059 0.0937 0.070 Uiso 1 1 calc R U . . .
H21C H 0.5661 0.0885 0.0577 0.070 Uiso 1 1 calc R U . . .
C22 C 0.5250(2) 0.2941(2) 0.3581(2) 0.0315(6) Uani 1 1 d . . . . .
H22 H 0.5054 0.3362 0.3005 0.038 Uiso 1 1 calc R U . . .
C23 C 0.4736(3) 0.3425(3) 0.4458(2) 0.0424(8) Uani 1 1 d . . . . .
H23A H 0.4436 0.4094 0.4283 0.051 Uiso 1 1 calc R U . . .
H23B H 0.4116 0.3080 0.4824 0.051 Uiso 1 1 calc R U . . .
C24 C 0.6626(2) 0.3130(2) 0.4428(2) 0.0302(6) Uani 1 1 d . . . . .
C25 C 0.4901(3) 0.1956(3) 0.3545(3) 0.0552(10) Uani 1 1 d . . . . .
H25 H 0.5391 0.1668 0.3007 0.066 Uiso 1 1 calc R U . . .
C26 C 0.5072(4) 0.1288(3) 0.4468(4) 0.0920(19) Uani 1 1 d . . . . .
H26A H 0.4589 0.1551 0.5005 0.138 Uiso 1 1 calc R U . . .
H26B H 0.5869 0.1240 0.4572 0.138 Uiso 1 1 calc R U . . .
H26C H 0.4867 0.0654 0.4409 0.138 Uiso 1 1 calc R U . . .
C27 C 0.3674(4) 0.2046(5) 0.3348(6) 0.110(2) Uani 1 1 d . . . . .
H27A H 0.3192 0.2418 0.3812 0.165 Uiso 1 1 calc R U . . .
H27B H 0.3421 0.1410 0.3395 0.165 Uiso 1 1 calc R U . . .
H27C H 0.3621 0.2369 0.2711 0.165 Uiso 1 1 calc R U . . .
C28 C 0.7697(2) 0.3152(2) 0.4849(2) 0.0325(6) Uani 1 1 d . . . . .
C29 C 0.8756(2) 0.2987(2) 0.4156(2) 0.0285(6) Uani 1 1 d . . . . .
C30 C 1.0655(2) 0.2857(2) 0.3772(2) 0.0344(6) Uani 1 1 d . . . . .
H30A H 1.1082 0.2270 0.4039 0.041 Uiso 1 1 calc R U . . .
H30B H 1.1178 0.3355 0.3583 0.041 Uiso 1 1 calc R U . . .
C31 C 1.0100(2) 0.26632(19) 0.2929(2) 0.0270(6) Uani 1 1 d . . . . .
H31 H 1.0397 0.2015 0.2745 0.032 Uiso 1 1 calc R U . . .
C32 C 1.0239(2) 0.3401(2) 0.2062(2) 0.0321(6) Uani 1 1 d . . . . .
H32 H 0.9728 0.3265 0.1616 0.039 Uiso 1 1 calc R U . . .
C33 C 1.1462(3) 0.3269(3) 0.1562(2) 0.0446(8) Uani 1 1 d . . . . .
H33A H 1.1517 0.3656 0.0947 0.067 Uiso 1 1 calc R U . . .
H33B H 1.1671 0.2596 0.1469 0.067 Uiso 1 1 calc R U . . .
H33C H 1.1978 0.3470 0.1950 0.067 Uiso 1 1 calc R U . . .
C34 C 0.9905(3) 0.4429(2) 0.2284(3) 0.0417(7) Uani 1 1 d . . . . .
H34A H 0.9137 0.4484 0.2632 0.063 Uiso 1 1 calc R U . . .
H34B H 0.9923 0.4854 0.1692 0.063 Uiso 1 1 calc R U . . .
H34C H 1.0440 0.4606 0.2669 0.063 Uiso 1 1 calc R U . . .
C35 C 0.7668(3) 0.4117(2) 0.5263(2) 0.0390(7) Uani 1 1 d . . . . .
H35A H 0.6963 0.4203 0.5712 0.047 Uiso 1 1 calc R U . . .
H35B H 0.8314 0.4074 0.5629 0.047 Uiso 1 1 calc R U . . .
C36 C 0.7721(3) 0.4996(2) 0.4556(2) 0.0374(7) Uani 1 1 d . . . . .
C37 C 0.6923(3) 0.5269(2) 0.3927(2) 0.0415(7) Uani 1 1 d . . . . .
H37 H 0.6344 0.4872 0.3912 0.050 Uiso 1 1 calc R U . . .
C38 C 0.6960(3) 0.6105(3) 0.3329(3) 0.0489(8) Uani 1 1 d . . . . .
H38 H 0.6418 0.6274 0.2900 0.059 Uiso 1 1 calc R U . . .
C39 C 0.7788(4) 0.6696(3) 0.3354(3) 0.0561(10) Uani 1 1 d . . . . .
H39 H 0.7812 0.7277 0.2950 0.067 Uiso 1 1 calc R U . . .
C40 C 0.8583(4) 0.6435(3) 0.3975(3) 0.0617(11) Uani 1 1 d . . . . .
H40 H 0.9157 0.6836 0.3992 0.074 Uiso 1 1 calc R U . . .
C41 C 0.8546(3) 0.5605(3) 0.4561(3) 0.0527(9) Uani 1 1 d . . . . .
H41 H 0.9097 0.5438 0.4982 0.063 Uiso 1 1 calc R U . . .
C42 C 0.7735(3) 0.2336(3) 0.5675(2) 0.0446(8) Uani 1 1 d . . . . .
H42A H 0.7089 0.2455 0.6164 0.067 Uiso 1 1 calc R U . . .
H42B H 0.8444 0.2313 0.5946 0.067 Uiso 1 1 calc R U . . .
H42C H 0.7696 0.1726 0.5437 0.067 Uiso 1 1 calc R U . . .
C43 C 0.4702(5) 0.8121(5) 0.1934(5) 0.102(2) Uani 1 1 d . . . . .
H43A H 0.4328 0.7527 0.2091 0.123 Uiso 1 1 calc R U . . .
H43B H 0.4130 0.8637 0.1727 0.123 Uiso 1 1 calc R U . . .
B1 B 0.2175(4) 0.0195(4) 0.2352(4) 0.0606(12) Uani 1 1 d . . . . .
B2 B 0.3523(3) 0.5155(3) 0.2410(3) 0.0427(9) Uani 1 1 d . . . . .
N1 N 0.83039(19) 0.11350(16) 0.22562(16) 0.0268(5) Uani 1 1 d . . . . .
N2 N 0.69391(19) 0.27413(16) 0.15339(17) 0.0279(5) Uani 1 1 d . . . . .
N3 N 0.64932(18) 0.29020(16) 0.36148(16) 0.0266(5) Uani 1 1 d . . . . .
N4 N 0.88750(18) 0.26667(16) 0.33504(16) 0.0259(5) Uani 1 1 d . . . . .
O1 O 0.8459(2) -0.01277(15) 0.14500(17) 0.0469(6) Uani 1 1 d . . . . .
O2 O 0.63438(19) 0.26134(15) 0.01627(16) 0.0389(5) Uani 1 1 d . . . . .
O3 O 0.56874(17) 0.33819(17) 0.49982(15) 0.0401(5) Uani 1 1 d . . . . .
O4 O 0.96964(17) 0.31806(16) 0.44588(15) 0.0372(5) Uani 1 1 d . . . . .
F1 F 0.1807(2) 0.0587(2) 0.3198(2) 0.0765(8) Uani 1 1 d . . . . .
F2 F 0.3314(2) 0.0263(3) 0.2073(3) 0.1018(11) Uani 1 1 d . . . . .
F3 F 0.1983(3) -0.07564(17) 0.2461(2) 0.0821(8) Uani 1 1 d . . . . .
F4 F 0.1547(2) 0.06917(19) 0.1684(2) 0.0778(7) Uani 1 1 d . . . . .
F5 F 0.4479(2) 0.52096(19) 0.28225(17) 0.0652(6) Uani 1 1 d . . . . .
F6 F 0.38446(19) 0.47254(19) 0.15846(15) 0.0628(6) Uani 1 1 d . . . . .
F7 F 0.3005(3) 0.6036(2) 0.2227(3) 0.1190(14) Uani 1 1 d . . . . .
F8 F 0.2842(2) 0.4585(2) 0.30461(17) 0.0767(8) Uani 1 1 d . . . . .
Cu1 Cu 0.76806(2) 0.23834(2) 0.26675(2) 0.02293(11) Uani 1 1 d . . . . .
Cl1 Cl 0.51871(14) 0.84079(13) 0.29579(13) 0.1057(5) Uani 1 1 d . . . . .
Cl2 Cl 0.57934(13) 0.79696(10) 0.10143(14) 0.0981(5) 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
C1 N1 1.502(3) . ?
C1 C4 1.517(4) . ?
C1 C2 1.525(4) . ?
C1 H1 1.0000 . ?
C2 O1 1.468(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 N1 1.280(4) . ?
C3 O1 1.332(3) . ?
C3 C7 1.510(4) . ?
C4 C5 1.539(7) . ?
C4 C6 1.548(6) . ?
C4 H4 1.0000 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.509(4) . ?
C7 C21 1.550(4) . ?
C7 C14 1.558(4) . ?
C8 N2 1.282(4) . ?
C8 O2 1.330(3) . ?
C9 O2 1.463(4) . ?
C9 C10 1.541(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 N2 1.500(3) . ?
C10 C11 1.523(4) . ?
C10 H10 1.0000 . ?
C11 C12 1.523(4) . ?
C11 C13 1.530(4) . ?
C11 H11 1.0000 . ?
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 1.525(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.384(5) . ?
C15 C20 1.391(5) . ?
C16 C17 1.381(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.397(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.387(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.386(5) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 N3 1.491(3) . ?
C22 C25 1.518(5) . ?
C22 C23 1.527(4) . ?
C22 H22 1.0000 . ?
C23 O3 1.461(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 N3 1.289(4) . ?
C24 O3 1.331(3) . ?
C24 C28 1.502(4) . ?
C25 C27 1.524(6) . ?
C25 C26 1.558(7) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.508(4) . ?
C28 C42 1.556(4) . ?
C28 C35 1.558(4) . ?
C29 N4 1.280(4) . ?
C29 O4 1.335(3) . ?
C30 O4 1.470(4) . ?
C30 C31 1.533(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 N4 1.504(3) . ?
C31 C32 1.530(4) . ?
C31 H31 1.0000 . ?
C32 C34 1.528(4) . ?
C32 C33 1.536(4) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.511(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C41 1.393(5) . ?
C36 C37 1.400(5) . ?
C37 C38 1.379(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.383(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.386(6) . ?
C39 H39 0.9500 . ?
C40 C41 1.364(6) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 Cl2 1.734(7) . ?
C43 Cl1 1.769(6) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
B1 F2 1.376(6) . ?
B1 F4 1.380(6) . ?
B1 F3 1.385(6) . ?
B1 F1 1.393(6) . ?
B2 F7 1.343(5) . ?
B2 F5 1.378(5) . ?
B2 F8 1.384(5) . ?
B2 F6 1.386(4) . ?
N1 Cu1 1.967(2) . ?
N2 Cu1 1.953(2) . ?
N3 Cu1 1.963(2) . ?
N4 Cu1 1.956(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C4 112.4(2) . . ?
N1 C1 C2 102.4(2) . . ?
C4 C1 C2 114.7(3) . . ?
N1 C1 H1 109.0 . . ?
C4 C1 H1 109.0 . . ?
C2 C1 H1 109.0 . . ?
O1 C2 C1 103.9(2) . . ?
O1 C2 H2A 111.0 . . ?
C1 C2 H2A 111.0 . . ?
O1 C2 H2B 111.0 . . ?
C1 C2 H2B 111.0 . . ?
H2A C2 H2B 109.0 . . ?
N1 C3 O1 117.3(3) . . ?
N1 C3 C7 130.6(3) . . ?
O1 C3 C7 112.1(3) . . ?
C1 C4 C5 112.2(4) . . ?
C1 C4 C6 109.1(3) . . ?
C5 C4 C6 110.9(4) . . ?
C1 C4 H4 108.2 . . ?
C5 C4 H4 108.2 . . ?
C6 C4 H4 108.2 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 C3 112.9(2) . . ?
C8 C7 C21 108.3(3) . . ?
C3 C7 C21 108.6(3) . . ?
C8 C7 C14 108.9(3) . . ?
C3 C7 C14 109.6(3) . . ?
C21 C7 C14 108.6(3) . . ?
N2 C8 O2 117.1(3) . . ?
N2 C8 C7 129.5(3) . . ?
O2 C8 C7 113.4(2) . . ?
O2 C9 C10 104.1(2) . . ?
O2 C9 H9A 110.9 . . ?
C10 C9 H9A 110.9 . . ?
O2 C9 H9B 110.9 . . ?
C10 C9 H9B 110.9 . . ?
H9A C9 H9B 109.0 . . ?
N2 C10 C11 111.6(2) . . ?
N2 C10 C9 101.9(2) . . ?
C11 C10 C9 116.3(3) . . ?
N2 C10 H10 108.9 . . ?
C11 C10 H10 108.9 . . ?
C9 C10 H10 108.9 . . ?
C12 C11 C10 113.3(3) . . ?
C12 C11 C13 110.8(3) . . ?
C10 C11 C13 109.2(2) . . ?
C12 C11 H11 107.8 . . ?
C10 C11 H11 107.8 . . ?
C13 C11 H11 107.8 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C7 114.4(2) . . ?
C15 C14 H14A 108.7 . . ?
C7 C14 H14A 108.7 . . ?
C15 C14 H14B 108.7 . . ?
C7 C14 H14B 108.7 . . ?
H14A C14 H14B 107.6 . . ?
C16 C15 C20 118.8(3) . . ?
C16 C15 C14 122.0(3) . . ?
C20 C15 C14 119.2(3) . . ?
C17 C16 C15 121.4(4) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C16 C17 C18 119.3(4) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
C19 C18 C17 119.9(4) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C20 C19 C18 120.0(4) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C15 120.6(4) . . ?
C19 C20 H20 119.7 . . ?
C15 C20 H20 119.7 . . ?
C7 C21 H21A 109.5 . . ?
C7 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C7 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N3 C22 C25 111.3(2) . . ?
N3 C22 C23 102.7(2) . . ?
C25 C22 C23 115.5(3) . . ?
N3 C22 H22 109.0 . . ?
C25 C22 H22 109.0 . . ?
C23 C22 H22 109.0 . . ?
O3 C23 C22 103.8(2) . . ?
O3 C23 H23A 111.0 . . ?
C22 C23 H23A 111.0 . . ?
O3 C23 H23B 111.0 . . ?
C22 C23 H23B 111.0 . . ?
H23A C23 H23B 109.0 . . ?
N3 C24 O3 116.7(3) . . ?
N3 C24 C28 129.7(3) . . ?
O3 C24 C28 113.6(2) . . ?
C22 C25 C27 109.4(3) . . ?
C22 C25 C26 111.8(4) . . ?
C27 C25 C26 111.4(4) . . ?
C22 C25 H25 108.0 . . ?
C27 C25 H25 108.0 . . ?
C26 C25 H25 108.0 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 C29 113.1(2) . . ?
C24 C28 C42 107.6(3) . . ?
C29 C28 C42 107.7(2) . . ?
C24 C28 C35 109.6(2) . . ?
C29 C28 C35 110.4(2) . . ?
C42 C28 C35 108.2(3) . . ?
N4 C29 O4 116.9(2) . . ?
N4 C29 C28 129.3(3) . . ?
O4 C29 C28 113.7(2) . . ?
O4 C30 C31 104.3(2) . . ?
O4 C30 H30A 110.9 . . ?
C31 C30 H30A 110.9 . . ?
O4 C30 H30B 110.9 . . ?
C31 C30 H30B 110.9 . . ?
H30A C30 H30B 108.9 . . ?
N4 C31 C32 110.9(2) . . ?
N4 C31 C30 101.7(2) . . ?
C32 C31 C30 115.2(2) . . ?
N4 C31 H31 109.6 . . ?
C32 C31 H31 109.6 . . ?
C30 C31 H31 109.6 . . ?
C34 C32 C31 113.8(3) . . ?
C34 C32 C33 111.2(3) . . ?
C31 C32 C33 109.3(2) . . ?
C34 C32 H32 107.4 . . ?
C31 C32 H32 107.4 . . ?
C33 C32 H32 107.4 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C28 116.3(2) . . ?
C36 C35 H35A 108.2 . . ?
C28 C35 H35A 108.2 . . ?
C36 C35 H35B 108.2 . . ?
C28 C35 H35B 108.2 . . ?
H35A C35 H35B 107.4 . . ?
C41 C36 C37 117.4(3) . . ?
C41 C36 C35 119.6(3) . . ?
C37 C36 C35 122.9(3) . . ?
C38 C37 C36 121.3(3) . . ?
C38 C37 H37 119.4 . . ?
C36 C37 H37 119.4 . . ?
C37 C38 C39 119.9(4) . . ?
C37 C38 H38 120.1 . . ?
C39 C38 H38 120.1 . . ?
C38 C39 C40 119.5(4) . . ?
C38 C39 H39 120.3 . . ?
C40 C39 H39 120.3 . . ?
C41 C40 C39 120.4(4) . . ?
C41 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?
C40 C41 C36 121.6(4) . . ?
C40 C41 H41 119.2 . . ?
C36 C41 H41 119.2 . . ?
C28 C42 H42A 109.5 . . ?
C28 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C28 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Cl2 C43 Cl1 112.3(3) . . ?
Cl2 C43 H43A 109.1 . . ?
Cl1 C43 H43A 109.1 . . ?
Cl2 C43 H43B 109.1 . . ?
Cl1 C43 H43B 109.1 . . ?
H43A C43 H43B 107.9 . . ?
F2 B1 F4 110.4(4) . . ?
F2 B1 F3 109.0(4) . . ?
F4 B1 F3 109.5(4) . . ?
F2 B1 F1 111.3(4) . . ?
F4 B1 F1 107.1(4) . . ?
F3 B1 F1 109.7(4) . . ?
F7 B2 F5 109.2(4) . . ?
F7 B2 F8 112.0(3) . . ?
F5 B2 F8 106.5(3) . . ?
F7 B2 F6 110.7(3) . . ?
F5 B2 F6 108.8(3) . . ?
F8 B2 F6 109.5(3) . . ?
C3 N1 C1 107.5(2) . . ?
C3 N1 Cu1 125.9(2) . . ?
C1 N1 Cu1 125.85(18) . . ?
C8 N2 C10 108.2(2) . . ?
C8 N2 Cu1 127.3(2) . . ?
C10 N2 Cu1 124.37(18) . . ?
C24 N3 C22 107.7(2) . . ?
C24 N3 Cu1 126.84(19) . . ?
C22 N3 Cu1 124.75(18) . . ?
C29 N4 C31 108.4(2) . . ?
C29 N4 Cu1 127.58(19) . . ?
C31 N4 Cu1 123.59(18) . . ?
C3 O1 C2 106.6(2) . . ?
C8 O2 C9 107.1(2) . . ?
C24 O3 C23 107.1(2) . . ?
C29 O4 C30 106.7(2) . . ?
N2 Cu1 N4 144.55(10) . . ?
N2 Cu1 N3 99.80(10) . . ?
N4 Cu1 N3 91.51(9) . . ?
N2 Cu1 N1 92.13(9) . . ?
N4 Cu1 N1 101.44(9) . . ?
N3 Cu1 N1 138.42(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 O1 -14.2(3) . . . . ?
C4 C1 C2 O1 107.9(3) . . . . ?
N1 C1 C4 C5 61.2(4) . . . . ?
C2 C1 C4 C5 -55.3(4) . . . . ?
N1 C1 C4 C6 -175.6(3) . . . . ?
C2 C1 C4 C6 67.9(4) . . . . ?
N1 C3 C7 C8 8.1(5) . . . . ?
O1 C3 C7 C8 -173.3(3) . . . . ?
N1 C3 C7 C21 -111.9(4) . . . . ?
O1 C3 C7 C21 66.7(3) . . . . ?
N1 C3 C7 C14 129.6(3) . . . . ?
O1 C3 C7 C14 -51.8(3) . . . . ?
C3 C7 C8 N2 -12.8(5) . . . . ?
C21 C7 C8 N2 107.4(4) . . . . ?
C14 C7 C8 N2 -134.7(3) . . . . ?
C3 C7 C8 O2 169.0(3) . . . . ?
C21 C7 C8 O2 -70.8(3) . . . . ?
C14 C7 C8 O2 47.1(3) . . . . ?
O2 C9 C10 N2 -12.3(3) . . . . ?
O2 C9 C10 C11 109.3(3) . . . . ?
N2 C10 C11 C12 62.9(3) . . . . ?
C9 C10 C11 C12 -53.5(3) . . . . ?
N2 C10 C11 C13 -173.1(2) . . . . ?
C9 C10 C11 C13 70.6(3) . . . . ?
C8 C7 C14 C15 54.3(3) . . . . ?
C3 C7 C14 C15 -69.6(3) . . . . ?
C21 C7 C14 C15 171.9(3) . . . . ?
C7 C14 C15 C16 67.5(4) . . . . ?
C7 C14 C15 C20 -113.9(3) . . . . ?
C20 C15 C16 C17 0.9(5) . . . . ?
C14 C15 C16 C17 179.5(3) . . . . ?
C15 C16 C17 C18 -0.3(5) . . . . ?
C16 C17 C18 C19 -0.8(6) . . . . ?
C17 C18 C19 C20 1.2(6) . . . . ?
C18 C19 C20 C15 -0.6(5) . . . . ?
C16 C15 C20 C19 -0.5(5) . . . . ?
C14 C15 C20 C19 -179.1(3) . . . . ?
N3 C22 C23 O3 -13.8(3) . . . . ?
C25 C22 C23 O3 107.5(3) . . . . ?
N3 C22 C25 C27 -170.7(4) . . . . ?
C23 C22 C25 C27 72.7(5) . . . . ?
N3 C22 C25 C26 65.3(4) . . . . ?
C23 C22 C25 C26 -51.2(4) . . . . ?
N3 C24 C28 C29 7.8(5) . . . . ?
O3 C24 C28 C29 -172.7(2) . . . . ?
N3 C24 C28 C42 -111.1(3) . . . . ?
O3 C24 C28 C42 68.4(3) . . . . ?
N3 C24 C28 C35 131.5(3) . . . . ?
O3 C24 C28 C35 -49.0(3) . . . . ?
C24 C28 C29 N4 -14.4(4) . . . . ?
C42 C28 C29 N4 104.4(3) . . . . ?
C35 C28 C29 N4 -137.6(3) . . . . ?
C24 C28 C29 O4 168.0(2) . . . . ?
C42 C28 C29 O4 -73.2(3) . . . . ?
C35 C28 C29 O4 44.8(3) . . . . ?
O4 C30 C31 N4 -13.8(3) . . . . ?
O4 C30 C31 C32 106.2(3) . . . . ?
N4 C31 C32 C34 63.9(3) . . . . ?
C30 C31 C32 C34 -50.9(3) . . . . ?
N4 C31 C32 C33 -171.1(2) . . . . ?
C30 C31 C32 C33 74.1(3) . . . . ?
C24 C28 C35 C36 -67.5(3) . . . . ?
C29 C28 C35 C36 57.8(3) . . . . ?
C42 C28 C35 C36 175.5(3) . . . . ?
C28 C35 C36 C41 -126.1(3) . . . . ?
C28 C35 C36 C37 58.4(4) . . . . ?
C41 C36 C37 C38 0.6(5) . . . . ?
C35 C36 C37 C38 176.2(3) . . . . ?
C36 C37 C38 C39 -0.9(5) . . . . ?
C37 C38 C39 C40 0.8(6) . . . . ?
C38 C39 C40 C41 -0.5(6) . . . . ?
C39 C40 C41 C36 0.2(7) . . . . ?
C37 C36 C41 C40 -0.2(5) . . . . ?
C35 C36 C41 C40 -176.0(4) . . . . ?
O1 C3 N1 C1 -3.2(4) . . . . ?
C7 C3 N1 C1 175.3(3) . . . . ?
O1 C3 N1 Cu1 -173.6(2) . . . . ?
C7 C3 N1 Cu1 4.9(5) . . . . ?
C4 C1 N1 C3 -112.5(3) . . . . ?
C2 C1 N1 C3 11.1(3) . . . . ?
C4 C1 N1 Cu1 57.8(3) . . . . ?
C2 C1 N1 Cu1 -178.5(2) . . . . ?
O2 C8 N2 C10 -3.3(4) . . . . ?
C7 C8 N2 C10 178.6(3) . . . . ?
O2 C8 N2 Cu1 -178.12(19) . . . . ?
C7 C8 N2 Cu1 3.8(5) . . . . ?
C11 C10 N2 C8 -115.0(3) . . . . ?
C9 C10 N2 C8 9.8(3) . . . . ?
C11 C10 N2 Cu1 60.1(3) . . . . ?
C9 C10 N2 Cu1 -175.13(19) . . . . ?
O3 C24 N3 C22 -3.3(3) . . . . ?
C28 C24 N3 C22 176.2(3) . . . . ?
O3 C24 N3 Cu1 -173.62(19) . . . . ?
C28 C24 N3 Cu1 5.9(5) . . . . ?
C25 C22 N3 C24 -113.3(3) . . . . ?
C23 C22 N3 C24 10.8(3) . . . . ?
C25 C22 N3 Cu1 57.2(3) . . . . ?
C23 C22 N3 Cu1 -178.6(2) . . . . ?
O4 C29 N4 C31 -3.9(3) . . . . ?
C28 C29 N4 C31 178.6(3) . . . . ?
O4 C29 N4 Cu1 -176.11(18) . . . . ?
C28 C29 N4 Cu1 6.4(4) . . . . ?
C32 C31 N4 C29 -111.8(3) . . . . ?
C30 C31 N4 C29 11.2(3) . . . . ?
C32 C31 N4 Cu1 60.8(3) . . . . ?
C30 C31 N4 Cu1 -176.21(18) . . . . ?
N1 C3 O1 C2 -6.7(4) . . . . ?
C7 C3 O1 C2 174.5(3) . . . . ?
C1 C2 O1 C3 13.1(4) . . . . ?
N2 C8 O2 C9 -5.4(4) . . . . ?
C7 C8 O2 C9 173.0(3) . . . . ?
C10 C9 O2 C8 11.2(3) . . . . ?
N3 C24 O3 C23 -6.3(4) . . . . ?
C28 C24 O3 C23 174.1(3) . . . . ?
C22 C23 O3 C24 12.6(3) . . . . ?
N4 C29 O4 C30 -5.8(3) . . . . ?
C28 C29 O4 C30 172.1(2) . . . . ?
C31 C30 O4 C29 12.4(3) . . . . ?

_refine_diff_density_max         0.889
_refine_diff_density_min         -0.831
_refine_diff_density_rms         0.151

