# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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. 
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data_Complex_3b
_database_code_depnum_ccdc_archive 'CCDC 1998191'
loop_
_audit_author_name
_audit_author_address
'Francisco Molina Gonzalez'
;CIQSO
Spain
;
_audit_update_record             
;
2020-05-14 deposited with the CCDC.	2020-09-18 downloaded from the CCDC.
;
_audit_creation_date             2019-07-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C49 H56 B Cu N8, 1.41(C H2 Cl2), 0.29(C5 H10)'
_chemical_formula_sum            'C51.88 H61.77 B Cl2.82 Cu N8'
_chemical_formula_weight         971.80
_exptl_crystal_recrystallization_method 
'Crystallized from a mixture of dichloromethane and petroleum ether by cooling'
_chemical_melting_point          ?
_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_diffrn_ambient_temperature      100.0
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.7138(6)
_cell_length_b                   11.8974(6)
_cell_length_c                   18.4498(10)
_cell_angle_alpha                83.494(3)
_cell_angle_beta                 88.272(3)
_cell_angle_gamma                82.151(3)
_cell_volume                     2530.5(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9628
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      26.79
_cell_measurement_theta_min      2.22
_shelx_estimated_absorpt_T_max   0.982
_shelx_estimated_absorpt_T_min   0.811
_exptl_absorpt_coefficient_mu    0.624
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6454
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. 
wR2(int) was 0.1431 before and 0.0613 after correction. 
The Ratio of minimum to maximum transmission is 0.8658. 
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1022
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0913
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            99549
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.021
_diffrn_reflns_theta_min         2.222
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Bruker D8 Quest'
_diffrn_measurement_device_type  'Bruker CHi Fixed D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed x-ray tube'
_diffrn_source_type              'Incoatec I/mS high brilliance'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7793
_reflns_number_total             9988
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker Apex3, 2017'
_computing_data_collection       'Bruker Apex3, 2017'
_computing_data_reduction        'SAINT v8.38A (Bruker, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.786
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     645
_refine_ls_number_reflns         9988
_refine_ls_number_restraints     140
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0437
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0399P)²+3.3791P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0989
_refine_ls_wR_factor_ref         0.1101
_refine_special_details          
;
Solvent molecules of dichloromethane and cyclopentane from petroleum ether
are disordered competing for the same void but the cyclopentane is disordered
through inversion center at 50%.
This positional disorder was refined using a split atom model
(PART 1  0.411(3) for dichloromethane 
and PART -2 (SOF 10.5) 0.295(2) for cyclopentane).

Restraints (SADI, SIMU, RIGU, ISOR) and contraints (DFIX) 
are applied in order to enhance the solvent models.

All H atoms were refined using a riding model, with a common U restrained
to be 1.2 (1.5 for methyl groups) times the equivalent isotropic displacement
parameter of the parent atom. 

Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl4-C51 = Cl3-C51
 1.771 with sigma of 0.01
 Cl4-Cl3
 2.916 with sigma of 0.03
 C52-C53 \\sim C53-C54 \\sim C54-C55 \\sim C55-C56 \\sim C56-C52
 with sigma of 0.02
 C52-C54 \\sim C53-C55 \\sim C54-C56 \\sim C55-C52 \\sim C56-C53
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Cl3 \\sim Cl4 \\sim C51: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
C52 \\sim C53 \\sim C54 \\sim C55 \\sim C56: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08
Uanis(C56) \\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C55)
\\sim Ueq, Uanis(C53) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.01
4. Rigid body (RIGU) restrains
 Cl3, Cl4, C51
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C52, C53, C54, C55, C56
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(C54)=Sof(H54A)=
 Sof(H54B)=Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(C56)=Sof(H56A)=Sof(H56B)=0.5*(1-
 FVAR(2))
 Sof(Cl3)=Sof(Cl4)=Sof(C51)=Sof(H51A)=Sof(H51B)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C50(H50A,H50B), C51(H51A,H51B), C52(H52A,H52B), C53(H53A,H53B), C54(H54A,
 H54B), C55(H55A,H55B), C56(H56A,H56B)
6.b Aromatic/amide H refined with riding coordinates:
 N8(H8), C2(H2), C3(H3), C8(H8A), C11(H11), C14(H14), C15(H15), C20(H20),
 C23(H23), C26(H26), C27(H27), C32(H32), C35(H35), C38(H38), C39(H39), C44(H44),
  C47(H47)
6.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C7(H7A,H7B,H7C), C10(H10A,H10B,H10C), C13(H13A,H13B,H13C),
 C19(H19A,H19B,H19C), C22(H22A,H22B,H22C), C25(H25A,H25B,H25C), C31(H31A,H31B,
 H31C), C34(H34A,H34B,H34C), C37(H37A,H37B,H37C), C43(H43A,H43B,H43C), C46(H46A,
 H46B,H46C), C49(H49A,H49B,H49C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.35049(3) 0.70298(3) 0.27991(2) 0.01669(9) Uani 1 1 d . . . . .
N1 N 0.30311(18) 0.62026(17) 0.43093(11) 0.0177(4) Uani 1 1 d . . . . .
N2 N 0.35710(18) 0.70118(17) 0.39048(11) 0.0177(4) Uani 1 1 d . . . . .
N3 N 0.14326(17) 0.61025(17) 0.34324(11) 0.0170(4) Uani 1 1 d . . . . .
N4 N 0.17563(17) 0.68684(17) 0.28792(11) 0.0165(4) Uani 1 1 d . . . . .
N5 N 0.32492(17) 0.46881(17) 0.34522(11) 0.0162(4) Uani 1 1 d . . . . .
N6 N 0.38833(18) 0.52475(17) 0.29296(11) 0.0171(4) Uani 1 1 d . . . . .
N7 N 0.40587(17) 0.80529(17) 0.20197(11) 0.0161(4) Uani 1 1 d . . . . .
N8 N 0.48330(17) 0.87794(17) 0.20970(11) 0.0157(4) Uani 1 1 d . . . . .
H8 H 0.513459 0.885674 0.251673 0.019 Uiso 1 1 calc R . . . .
C1 C 0.1774(2) 0.4541(2) 0.45393(14) 0.0235(6) Uani 1 1 d . . . . .
H1A H 0.134235 0.404937 0.429229 0.035 Uiso 1 1 calc GR . . . .
H1B H 0.124761 0.499436 0.485111 0.035 Uiso 1 1 calc GR . . . .
H1C H 0.237279 0.406720 0.483926 0.035 Uiso 1 1 calc GR . . . .
C2 C 0.3277(3) 0.6192(2) 0.50185(14) 0.0254(6) Uani 1 1 d . . . . .
H2 H 0.300506 0.570355 0.540986 0.030 Uiso 1 1 calc R . . . .
C3 C 0.3985(3) 0.7005(2) 0.50835(15) 0.0275(6) Uani 1 1 d . . . . .
H3 H 0.429554 0.719013 0.551766 0.033 Uiso 1 1 calc R . . . .
C4 C 0.4148(2) 0.7500(2) 0.43676(14) 0.0193(5) Uani 1 1 d . . . . .
C5 C 0.4882(2) 0.8381(2) 0.40871(13) 0.0186(5) Uani 1 1 d . . . . .
C6 C 0.4500(2) 0.9548(2) 0.41240(14) 0.0206(5) Uani 1 1 d . . . . .
C7 C 0.3339(2) 0.9952(2) 0.44391(16) 0.0278(6) Uani 1 1 d . . . . .
H7A H 0.276642 1.009222 0.405130 0.042 Uiso 1 1 calc GR . . . .
H7B H 0.337378 1.066091 0.465645 0.042 Uiso 1 1 calc GR . . . .
H7C H 0.311841 0.936761 0.481497 0.042 Uiso 1 1 calc GR . . . .
C8 C 0.5223(2) 1.0337(2) 0.38592(14) 0.0230(6) Uani 1 1 d . . . . .
H8A H 0.496258 1.112514 0.387820 0.028 Uiso 1 1 calc R . . . .
C9 C 0.6310(2) 1.0021(2) 0.35677(14) 0.0228(6) Uani 1 1 d . . . . .
C10 C 0.7074(3) 1.0900(2) 0.32938(17) 0.0319(7) Uani 1 1 d . . . . .
H10A H 0.787512 1.053594 0.327490 0.048 Uiso 1 1 calc GR . . . .
H10B H 0.700866 1.149646 0.362384 0.048 Uiso 1 1 calc GR . . . .
H10C H 0.683564 1.124111 0.280395 0.048 Uiso 1 1 calc GR . . . .
C11 C 0.6668(2) 0.8868(2) 0.35366(14) 0.0219(6) Uani 1 1 d . . . . .
H11 H 0.740920 0.863441 0.333936 0.026 Uiso 1 1 calc R . . . .
C12 C 0.5969(2) 0.8042(2) 0.37866(14) 0.0200(5) Uani 1 1 d . . . . .
C13 C 0.6381(2) 0.6801(2) 0.37096(16) 0.0279(6) Uani 1 1 d . . . . .
H13A H 0.613153 0.632527 0.413791 0.042 Uiso 1 1 calc GR . . . .
H13B H 0.722469 0.668385 0.367173 0.042 Uiso 1 1 calc GR . . . .
H13C H 0.605579 0.658896 0.326938 0.042 Uiso 1 1 calc GR . . . .
C14 C 0.0280(2) 0.6147(2) 0.34401(15) 0.0245(6) Uani 1 1 d . . . . .
H14 H -0.015792 0.570187 0.377314 0.029 Uiso 1 1 calc R . . . .
C15 C -0.0162(2) 0.6946(2) 0.28847(15) 0.0266(6) Uani 1 1 d . . . . .
H15 H -0.094743 0.715255 0.275590 0.032 Uiso 1 1 calc R . . . .
C16 C 0.0796(2) 0.7388(2) 0.25508(14) 0.0187(5) Uani 1 1 d . . . . .
C17 C 0.0902(2) 0.8330(2) 0.19618(14) 0.0176(5) Uani 1 1 d . . . . .
C18 C 0.0844(2) 0.8165(2) 0.12241(14) 0.0178(5) Uani 1 1 d . . . . .
C19 C 0.0617(2) 0.7039(2) 0.10004(15) 0.0224(6) Uani 1 1 d . . . . .
H19A H 0.047864 0.712110 0.047457 0.034 Uiso 1 1 calc GR . . . .
H19B H -0.006288 0.680045 0.126543 0.034 Uiso 1 1 calc GR . . . .
H19C H 0.128633 0.646315 0.111536 0.034 Uiso 1 1 calc GR . . . .
C20 C 0.1054(2) 0.9052(2) 0.06916(14) 0.0186(5) Uani 1 1 d . . . . .
H20 H 0.101140 0.894540 0.019103 0.022 Uiso 1 1 calc R . . . .
C21 C 0.1324(2) 1.0082(2) 0.08771(14) 0.0182(5) Uani 1 1 d . . . . .
C22 C 0.1625(2) 1.0998(2) 0.02988(15) 0.0243(6) Uani 1 1 d . . . . .
H22A H 0.244093 1.083857 0.016125 0.037 Uiso 1 1 calc GR . . . .
H22B H 0.148079 1.174121 0.048937 0.037 Uiso 1 1 calc GR . . . .
H22C H 0.114918 1.100981 -0.013059 0.037 Uiso 1 1 calc GR . . . .
C23 C 0.1354(2) 1.0235(2) 0.16066(15) 0.0217(6) Uani 1 1 d . . . . .
H23 H 0.151663 1.094524 0.173866 0.026 Uiso 1 1 calc R . . . .
C24 C 0.1150(2) 0.9373(2) 0.21554(14) 0.0211(6) Uani 1 1 d . . . . .
C25 C 0.1210(3) 0.9580(3) 0.29430(16) 0.0369(8) Uani 1 1 d . . . . .
H25A H 0.188461 0.910429 0.316709 0.055 Uiso 1 1 calc GR . . . .
H25B H 0.050966 0.938322 0.320290 0.055 Uiso 1 1 calc GR . . . .
H25C H 0.127392 1.038629 0.297164 0.055 Uiso 1 1 calc GR . . . .
C26 C 0.3553(2) 0.3554(2) 0.34584(14) 0.0205(5) Uani 1 1 d . . . . .
H26 H 0.323904 0.298235 0.377409 0.025 Uiso 1 1 calc R . . . .
C27 C 0.4390(2) 0.3359(2) 0.29339(15) 0.0230(6) Uani 1 1 d . . . . .
H27 H 0.476063 0.264293 0.281103 0.028 Uiso 1 1 calc R . . . .
C28 C 0.4578(2) 0.4450(2) 0.26188(14) 0.0179(5) Uani 1 1 d . . . . .
C29 C 0.5403(2) 0.4797(2) 0.20360(13) 0.0166(5) Uani 1 1 d . . . . .
C30 C 0.6580(2) 0.4711(2) 0.21843(14) 0.0185(5) Uani 1 1 d . . . . .
C31 C 0.7054(2) 0.4210(2) 0.29225(15) 0.0238(6) Uani 1 1 d . . . . .
H31A H 0.726150 0.338312 0.292637 0.036 Uiso 1 1 calc GR . . . .
H31B H 0.646717 0.436707 0.330102 0.036 Uiso 1 1 calc GR . . . .
H31C H 0.773927 0.455582 0.301821 0.036 Uiso 1 1 calc GR . . . .
C32 C 0.7326(2) 0.5081(2) 0.16397(15) 0.0206(5) Uani 1 1 d . . . . .
H32 H 0.812051 0.503699 0.174582 0.025 Uiso 1 1 calc R . . . .
C33 C 0.6952(2) 0.5513(2) 0.09441(14) 0.0208(5) Uani 1 1 d . . . . .
C34 C 0.7782(2) 0.5872(3) 0.03559(16) 0.0293(6) Uani 1 1 d . . . . .
H34A H 0.842442 0.615405 0.057529 0.044 Uiso 1 1 calc GR . . . .
H34B H 0.738621 0.647983 0.001316 0.044 Uiso 1 1 calc GR . . . .
H34C H 0.807835 0.521690 0.009517 0.044 Uiso 1 1 calc GR . . . .
C35 C 0.5781(2) 0.5586(2) 0.08046(14) 0.0204(5) Uani 1 1 d . . . . .
H35 H 0.550936 0.587947 0.033146 0.024 Uiso 1 1 calc R . . . .
C36 C 0.4997(2) 0.5241(2) 0.13367(14) 0.0177(5) Uani 1 1 d . . . . .
C37 C 0.3739(2) 0.5332(2) 0.11634(14) 0.0212(6) Uani 1 1 d . . . . .
H37A H 0.351310 0.456487 0.118593 0.032 Uiso 1 1 calc GR . . . .
H37B H 0.360288 0.572795 0.067209 0.032 Uiso 1 1 calc GR . . . .
H37C H 0.328017 0.576143 0.151913 0.032 Uiso 1 1 calc GR . . . .
C38 C 0.3822(2) 0.8206(2) 0.13116(14) 0.0175(5) Uani 1 1 d . . . . .
H38 H 0.329885 0.781045 0.108920 0.021 Uiso 1 1 calc R . . . .
C39 C 0.4440(2) 0.9022(2) 0.09360(14) 0.0178(5) Uani 1 1 d . . . . .
H39 H 0.441550 0.928047 0.042954 0.021 Uiso 1 1 calc R . . . .
C40 C 0.5090(2) 0.9373(2) 0.14555(13) 0.0154(5) Uani 1 1 d . . . . .
C41 C 0.5979(2) 1.0152(2) 0.13998(13) 0.0158(5) Uani 1 1 d . . . . .
C42 C 0.5673(2) 1.1339(2) 0.12630(14) 0.0187(5) Uani 1 1 d . . . . .
C43 C 0.4429(2) 1.1862(2) 0.11734(17) 0.0275(6) Uani 1 1 d . . . . .
H43A H 0.417913 1.178893 0.068062 0.041 Uiso 1 1 calc GR . . . .
H43B H 0.435242 1.267161 0.124825 0.041 Uiso 1 1 calc GR . . . .
H43C H 0.394729 1.146534 0.153306 0.041 Uiso 1 1 calc GR . . . .
C44 C 0.6540(2) 1.2032(2) 0.12049(14) 0.0204(5) Uani 1 1 d . . . . .
H44 H 0.633826 1.283549 0.111159 0.025 Uiso 1 1 calc R . . . .
C45 C 0.7696(2) 1.1583(2) 0.12795(14) 0.0199(5) Uani 1 1 d . . . . .
C46 C 0.8625(2) 1.2348(2) 0.12358(17) 0.0290(6) Uani 1 1 d . . . . .
H46A H 0.875614 1.255323 0.172332 0.043 Uiso 1 1 calc GR . . . .
H46B H 0.838354 1.304270 0.090856 0.043 Uiso 1 1 calc GR . . . .
H46C H 0.933916 1.194696 0.104713 0.043 Uiso 1 1 calc GR . . . .
C47 C 0.7979(2) 1.0405(2) 0.14078(14) 0.0190(5) Uani 1 1 d . . . . .
H47 H 0.876601 1.008878 0.145448 0.023 Uiso 1 1 calc R . . . .
C48 C 0.7139(2) 0.9680(2) 0.14693(13) 0.0167(5) Uani 1 1 d . . . . .
C49 C 0.7477(2) 0.8402(2) 0.15807(15) 0.0209(5) Uani 1 1 d . . . . .
H49A H 0.721372 0.810301 0.206482 0.031 Uiso 1 1 calc GR . . . .
H49B H 0.831691 0.822422 0.154327 0.031 Uiso 1 1 calc GR . . . .
H49C H 0.711900 0.804879 0.120630 0.031 Uiso 1 1 calc GR . . . .
B1 B 0.2362(2) 0.5377(2) 0.39432(15) 0.0175(6) Uani 1 1 d . . . . .
Cl1 Cl 0.06112(8) 0.31734(8) 0.29013(5) 0.0468(2) Uani 1 1 d . . . . .
Cl2 Cl 0.09680(7) 0.38808(7) 0.13597(4) 0.0400(2) Uani 1 1 d . . . . .
C50 C 0.1257(3) 0.4108(3) 0.22547(17) 0.0390(8) Uani 1 1 d . . . . .
H50A H 0.096371 0.490700 0.233214 0.047 Uiso 1 1 calc R . . . .
H50B H 0.210139 0.399296 0.232597 0.047 Uiso 1 1 calc R . . . .
Cl3 Cl -0.09109(19) 0.8615(3) 0.45868(14) 0.0534(9) Uani 0.411(3) 1 d D U P A 1
Cl4 Cl 0.0779(2) 0.7801(4) 0.56916(15) 0.0848(14) Uani 0.411(3) 1 d D U P A 1
C51 C 0.0558(6) 0.8290(8) 0.4795(4) 0.040(2) Uani 0.411(3) 1 d D U P A 1
H51A H 0.092071 0.770239 0.448966 0.048 Uiso 0.411(3) 1 calc R . P A 1
H51B H 0.093736 0.898260 0.467332 0.048 Uiso 0.411(3) 1 calc R . P A 1
C52 C 0.0473(9) 0.7667(8) 0.5107(7) 0.041(3) Uani 0.2946(17) 1 d D U P A -2
H52A H 0.092694 0.764201 0.464686 0.050 Uiso 0.2946(17) 1 calc R . P A -2
H52B H 0.054463 0.691091 0.540006 0.050 Uiso 0.2946(17) 1 calc R . P A -2
C53 C -0.0615(11) 0.8194(11) 0.5030(9) 0.061(3) Uani 0.2946(17) 1 d D U P A -2
H53A H -0.099216 0.822777 0.551560 0.073 Uiso 0.2946(17) 1 calc R . P A -2
H53B H -0.105547 0.775190 0.474127 0.073 Uiso 0.2946(17) 1 calc R . P A -2
C54 C -0.0629(13) 0.9324(13) 0.4671(8) 0.072(4) Uani 0.2946(17) 1 d D U P A -2
H54A H -0.043574 0.932239 0.414511 0.087 Uiso 0.2946(17) 1 calc R . P A -2
H54B H -0.138255 0.979671 0.473204 0.087 Uiso 0.2946(17) 1 calc R . P A -2
C55 C 0.0253(15) 0.9692(11) 0.5060(10) 0.079(4) Uani 0.2946(17) 1 d D U P A -2
H55A H -0.005022 1.030055 0.536622 0.095 Uiso 0.2946(17) 1 calc R . P A -2
H55B H 0.087543 0.994815 0.473295 0.095 Uiso 0.2946(17) 1 calc R . P A -2
C56 C 0.0628(12) 0.8579(9) 0.5504(8) 0.052(3) Uani 0.2946(17) 1 d D U P A -2
H56A H 0.145036 0.853119 0.562963 0.062 Uiso 0.2946(17) 1 calc R . P A -2
H56B H 0.017095 0.852897 0.596397 0.062 Uiso 0.2946(17) 1 calc R . P A -2


_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 2.041(2) . ?
Cu1 N4 2.082(2) . ?
Cu1 N6 2.094(2) . ?
Cu1 N7 1.932(2) . ?
N1 N2 1.363(3) . ?
N1 C2 1.347(3) . ?
N1 B1 1.558(3) . ?
N2 C4 1.333(3) . ?
N3 N4 1.370(3) . ?
N3 C14 1.344(3) . ?
N3 B1 1.562(3) . ?
N4 C16 1.335(3) . ?
N5 N6 1.368(3) . ?
N5 C26 1.347(3) . ?
N5 B1 1.566(4) . ?
N6 C28 1.333(3) . ?
N7 N8 1.356(3) . ?
N7 C38 1.331(3) . ?
N8 H8 0.8800 . ?
N8 C40 1.356(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 B1 1.602(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.374(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.403(4) . ?
C4 C5 1.484(4) . ?
C5 C6 1.407(4) . ?
C5 C12 1.400(4) . ?
C6 C7 1.502(4) . ?
C6 C8 1.387(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9500 . ?
C8 C9 1.388(4) . ?
C9 C10 1.502(4) . ?
C9 C11 1.386(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11 0.9500 . ?
C11 C12 1.394(4) . ?
C12 C13 1.511(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14 0.9500 . ?
C14 C15 1.378(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.400(4) . ?
C16 C17 1.485(3) . ?
C17 C18 1.402(4) . ?
C17 C24 1.400(4) . ?
C18 C19 1.505(4) . ?
C18 C20 1.400(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20 0.9500 . ?
C20 C21 1.388(4) . ?
C21 C22 1.506(3) . ?
C21 C23 1.381(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23 0.9500 . ?
C23 C24 1.397(4) . ?
C24 C25 1.506(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26 0.9500 . ?
C26 C27 1.372(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.404(3) . ?
C28 C29 1.485(3) . ?
C29 C30 1.402(4) . ?
C29 C36 1.408(3) . ?
C30 C31 1.513(4) . ?
C30 C32 1.385(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32 0.9500 . ?
C32 C33 1.388(4) . ?
C33 C34 1.500(4) . ?
C33 C35 1.392(4) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35 0.9500 . ?
C35 C36 1.390(4) . ?
C36 C37 1.505(3) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38 0.9500 . ?
C38 C39 1.399(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.377(4) . ?
C40 C41 1.480(3) . ?
C41 C42 1.405(3) . ?
C41 C48 1.401(3) . ?
C42 C43 1.511(4) . ?
C42 C44 1.387(4) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44 0.9500 . ?
C44 C45 1.391(4) . ?
C45 C46 1.506(3) . ?
C45 C47 1.390(4) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47 0.9500 . ?
C47 C48 1.389(3) . ?
C48 C49 1.510(3) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
Cl1 C50 1.763(3) . ?
Cl2 C50 1.754(3) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
Cl3 C51 1.756(6) . ?
Cl4 C51 1.705(7) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.346(13) . ?
C52 C56 1.410(12) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.427(13) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.419(15) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.495(14) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?

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 N4 90.26(8) . . ?
N2 Cu1 N6 88.87(8) . . ?
N4 Cu1 N6 89.18(8) . . ?
N7 Cu1 N2 130.80(8) . . ?
N7 Cu1 N4 119.63(8) . . ?
N7 Cu1 N6 126.20(8) . . ?
N2 N1 B1 121.54(19) . . ?
C2 N1 N2 109.3(2) . . ?
C2 N1 B1 128.8(2) . . ?
N1 N2 Cu1 116.10(15) . . ?
C4 N2 Cu1 136.12(17) . . ?
C4 N2 N1 107.1(2) . . ?
N4 N3 B1 120.04(19) . . ?
C14 N3 N4 109.2(2) . . ?
C14 N3 B1 130.7(2) . . ?
N3 N4 Cu1 116.33(15) . . ?
C16 N4 Cu1 136.28(17) . . ?
C16 N4 N3 107.21(19) . . ?
N6 N5 B1 120.36(19) . . ?
C26 N5 N6 109.4(2) . . ?
C26 N5 B1 130.2(2) . . ?
N5 N6 Cu1 115.80(15) . . ?
C28 N6 Cu1 137.32(17) . . ?
C28 N6 N5 106.83(19) . . ?
N8 N7 Cu1 125.05(16) . . ?
C38 N7 Cu1 130.41(17) . . ?
C38 N7 N8 104.53(19) . . ?
N7 N8 H8 123.8 . . ?
C40 N8 N7 112.5(2) . . ?
C40 N8 H8 123.8 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
B1 C1 H1A 109.5 . . ?
B1 C1 H1B 109.5 . . ?
B1 C1 H1C 109.5 . . ?
N1 C2 H2 125.6 . . ?
N1 C2 C3 108.8(2) . . ?
C3 C2 H2 125.6 . . ?
C2 C3 H3 127.6 . . ?
C2 C3 C4 104.8(2) . . ?
C4 C3 H3 127.6 . . ?
N2 C4 C3 110.0(2) . . ?
N2 C4 C5 120.1(2) . . ?
C3 C4 C5 129.8(2) . . ?
C6 C5 C4 120.8(2) . . ?
C12 C5 C4 119.3(2) . . ?
C12 C5 C6 119.9(2) . . ?
C5 C6 C7 121.8(2) . . ?
C8 C6 C5 118.5(2) . . ?
C8 C6 C7 119.7(2) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 118.7 . . ?
C6 C8 C9 122.7(2) . . ?
C9 C8 H8A 118.7 . . ?
C8 C9 C10 121.2(2) . . ?
C11 C9 C8 117.7(2) . . ?
C11 C9 C10 121.1(3) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11 119.1 . . ?
C9 C11 C12 121.8(3) . . ?
C12 C11 H11 119.1 . . ?
C5 C12 C13 121.1(2) . . ?
C11 C12 C5 119.3(2) . . ?
C11 C12 C13 119.6(2) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N3 C14 H14 125.7 . . ?
N3 C14 C15 108.6(2) . . ?
C15 C14 H14 125.7 . . ?
C14 C15 H15 127.4 . . ?
C14 C15 C16 105.3(2) . . ?
C16 C15 H15 127.4 . . ?
N4 C16 C15 109.6(2) . . ?
N4 C16 C17 118.0(2) . . ?
C15 C16 C17 132.2(2) . . ?
C18 C17 C16 121.5(2) . . ?
C24 C17 C16 118.4(2) . . ?
C24 C17 C18 120.0(2) . . ?
C17 C18 C19 121.1(2) . . ?
C20 C18 C17 118.9(2) . . ?
C20 C18 C19 119.9(2) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20 119.2 . . ?
C21 C20 C18 121.6(2) . . ?
C21 C20 H20 119.2 . . ?
C20 C21 C22 121.0(2) . . ?
C23 C21 C20 118.5(2) . . ?
C23 C21 C22 120.4(2) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23 119.2 . . ?
C21 C23 C24 121.7(2) . . ?
C24 C23 H23 119.2 . . ?
C17 C24 C25 121.3(2) . . ?
C23 C24 C17 119.2(2) . . ?
C23 C24 C25 119.5(2) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N5 C26 H26 125.6 . . ?
N5 C26 C27 108.8(2) . . ?
C27 C26 H26 125.6 . . ?
C26 C27 H27 127.6 . . ?
C26 C27 C28 104.9(2) . . ?
C28 C27 H27 127.6 . . ?
N6 C28 C27 110.1(2) . . ?
N6 C28 C29 119.6(2) . . ?
C27 C28 C29 130.3(2) . . ?
C30 C29 C28 120.3(2) . . ?
C30 C29 C36 119.9(2) . . ?
C36 C29 C28 119.9(2) . . ?
C29 C30 C31 121.4(2) . . ?
C32 C30 C29 119.2(2) . . ?
C32 C30 C31 119.4(2) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32 118.9 . . ?
C30 C32 C33 122.2(2) . . ?
C33 C32 H32 118.9 . . ?
C32 C33 C34 121.2(2) . . ?
C32 C33 C35 117.9(2) . . ?
C35 C33 C34 120.9(2) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35 119.0 . . ?
C36 C35 C33 122.0(2) . . ?
C36 C35 H35 119.0 . . ?
C29 C36 C37 120.8(2) . . ?
C35 C36 C29 118.9(2) . . ?
C35 C36 C37 120.3(2) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N7 C38 H38 124.3 . . ?
N7 C38 C39 111.5(2) . . ?
C39 C38 H38 124.3 . . ?
C38 C39 H39 127.3 . . ?
C40 C39 C38 105.4(2) . . ?
C40 C39 H39 127.3 . . ?
N8 C40 C39 106.1(2) . . ?
N8 C40 C41 121.8(2) . . ?
C39 C40 C41 131.9(2) . . ?
C42 C41 C40 120.9(2) . . ?
C48 C41 C40 118.6(2) . . ?
C48 C41 C42 120.5(2) . . ?
C41 C42 C43 121.2(2) . . ?
C44 C42 C41 118.7(2) . . ?
C44 C42 C43 120.1(2) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44 119.1 . . ?
C42 C44 C45 121.8(2) . . ?
C45 C44 H44 119.1 . . ?
C44 C45 C46 121.2(2) . . ?
C47 C45 C44 118.5(2) . . ?
C47 C45 C46 120.3(2) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47 119.2 . . ?
C48 C47 C45 121.6(2) . . ?
C48 C47 H47 119.2 . . ?
C41 C48 C49 120.7(2) . . ?
C47 C48 C41 118.9(2) . . ?
C47 C48 C49 120.3(2) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N1 B1 N3 108.7(2) . . ?
N1 B1 N5 107.0(2) . . ?
N1 B1 C1 111.5(2) . . ?
N3 B1 N5 107.7(2) . . ?
N3 B1 C1 110.7(2) . . ?
N5 B1 C1 111.2(2) . . ?
Cl1 C50 H50A 109.3 . . ?
Cl1 C50 H50B 109.3 . . ?
Cl2 C50 Cl1 111.55(17) . . ?
Cl2 C50 H50A 109.3 . . ?
Cl2 C50 H50B 109.3 . . ?
H50A C50 H50B 108.0 . . ?
Cl3 C51 H51A 109.1 . . ?
Cl3 C51 H51B 109.1 . . ?
Cl4 C51 Cl3 112.6(4) . . ?
Cl4 C51 H51A 109.1 . . ?
Cl4 C51 H51B 109.1 . . ?
H51A C51 H51B 107.8 . . ?
H52A C52 H52B 111.6 . . ?
C53 C52 H52A 114.5 . . ?
C53 C52 H52B 114.5 . . ?
C53 C52 C56 84.7(9) . . ?
C56 C52 H52A 114.5 . . ?
C56 C52 H52B 114.5 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 C54 110.7(10) . . ?
H53A C53 H53B 108.1 . . ?
C54 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
C53 C54 H54A 111.8 . . ?
C53 C54 H54B 111.8 . . ?
H54A C54 H54B 109.6 . . ?
C55 C54 C53 99.7(10) . . ?
C55 C54 H54A 111.8 . . ?
C55 C54 H54B 111.8 . . ?
C54 C55 H55A 112.3 . . ?
C54 C55 H55B 112.3 . . ?
C54 C55 C56 97.3(9) . . ?
H55A C55 H55B 109.9 . . ?
C56 C55 H55A 112.3 . . ?
C56 C55 H55B 112.3 . . ?
C52 C56 C55 110.0(11) . . ?
C52 C56 H56A 109.7 . . ?
C52 C56 H56B 109.7 . . ?
C55 C56 H56A 109.7 . . ?
C55 C56 H56B 109.7 . . ?
H56A C56 H56B 108.2 . . ?

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
Cu1 N2 C4 C3 -169.4(2) . . . . ?
Cu1 N2 C4 C5 7.3(4) . . . . ?
Cu1 N4 C16 C15 -175.5(2) . . . . ?
Cu1 N4 C16 C17 0.9(4) . . . . ?
Cu1 N6 C28 C27 -176.74(19) . . . . ?
Cu1 N6 C28 C29 4.1(4) . . . . ?
Cu1 N7 N8 C40 178.25(16) . . . . ?
Cu1 N7 C38 C39 -178.53(17) . . . . ?
N1 N2 C4 C3 0.0(3) . . . . ?
N1 N2 C4 C5 176.7(2) . . . . ?
N1 C2 C3 C4 -0.1(3) . . . . ?
N2 N1 C2 C3 0.1(3) . . . . ?
N2 N1 B1 N3 -55.9(3) . . . . ?
N2 N1 B1 N5 60.1(3) . . . . ?
N2 N1 B1 C1 -178.1(2) . . . . ?
N2 C4 C5 C6 102.5(3) . . . . ?
N2 C4 C5 C12 -77.9(3) . . . . ?
N3 N4 C16 C15 -0.9(3) . . . . ?
N3 N4 C16 C17 175.5(2) . . . . ?
N3 C14 C15 C16 -0.8(3) . . . . ?
N4 N3 C14 C15 0.3(3) . . . . ?
N4 N3 B1 N1 57.8(3) . . . . ?
N4 N3 B1 N5 -57.8(3) . . . . ?
N4 N3 B1 C1 -179.5(2) . . . . ?
N4 C16 C17 C18 102.8(3) . . . . ?
N4 C16 C17 C24 -72.5(3) . . . . ?
N5 N6 C28 C27 0.7(3) . . . . ?
N5 N6 C28 C29 -178.5(2) . . . . ?
N5 C26 C27 C28 0.7(3) . . . . ?
N6 N5 C26 C27 -0.3(3) . . . . ?
N6 N5 B1 N1 -55.1(3) . . . . ?
N6 N5 B1 N3 61.6(3) . . . . ?
N6 N5 B1 C1 -177.1(2) . . . . ?
N6 C28 C29 C30 105.2(3) . . . . ?
N6 C28 C29 C36 -73.2(3) . . . . ?
N7 N8 C40 C39 0.7(3) . . . . ?
N7 N8 C40 C41 -175.4(2) . . . . ?
N7 C38 C39 C40 0.3(3) . . . . ?
N8 N7 C38 C39 0.1(3) . . . . ?
N8 C40 C41 C42 -111.0(3) . . . . ?
N8 C40 C41 C48 70.5(3) . . . . ?
C2 N1 N2 Cu1 171.78(17) . . . . ?
C2 N1 N2 C4 -0.1(3) . . . . ?
C2 N1 B1 N3 131.1(3) . . . . ?
C2 N1 B1 N5 -112.9(3) . . . . ?
C2 N1 B1 C1 8.9(4) . . . . ?
C2 C3 C4 N2 0.0(3) . . . . ?
C2 C3 C4 C5 -176.2(3) . . . . ?
C3 C4 C5 C6 -81.6(4) . . . . ?
C3 C4 C5 C12 98.0(3) . . . . ?
C4 C5 C6 C7 -0.6(4) . . . . ?
C4 C5 C6 C8 179.5(2) . . . . ?
C4 C5 C12 C11 -178.7(2) . . . . ?
C4 C5 C12 C13 3.0(4) . . . . ?
C5 C6 C8 C9 -0.8(4) . . . . ?
C6 C5 C12 C11 0.9(4) . . . . ?
C6 C5 C12 C13 -177.3(2) . . . . ?
C6 C8 C9 C10 -179.3(3) . . . . ?
C6 C8 C9 C11 0.8(4) . . . . ?
C7 C6 C8 C9 179.4(2) . . . . ?
C8 C9 C11 C12 0.1(4) . . . . ?
C9 C11 C12 C5 -0.9(4) . . . . ?
C9 C11 C12 C13 177.4(2) . . . . ?
C10 C9 C11 C12 -179.8(3) . . . . ?
C12 C5 C6 C7 179.8(2) . . . . ?
C12 C5 C6 C8 -0.1(4) . . . . ?
C14 N3 N4 Cu1 176.24(17) . . . . ?
C14 N3 N4 C16 0.4(3) . . . . ?
C14 N3 B1 N1 -120.2(3) . . . . ?
C14 N3 B1 N5 124.2(3) . . . . ?
C14 N3 B1 C1 2.5(4) . . . . ?
C14 C15 C16 N4 1.1(3) . . . . ?
C14 C15 C16 C17 -174.6(3) . . . . ?
C15 C16 C17 C18 -81.8(4) . . . . ?
C15 C16 C17 C24 102.9(4) . . . . ?
C16 C17 C18 C19 2.8(4) . . . . ?
C16 C17 C18 C20 -174.2(2) . . . . ?
C16 C17 C24 C23 174.4(2) . . . . ?
C16 C17 C24 C25 -5.1(4) . . . . ?
C17 C18 C20 C21 0.4(4) . . . . ?
C18 C17 C24 C23 -1.0(4) . . . . ?
C18 C17 C24 C25 179.5(3) . . . . ?
C18 C20 C21 C22 175.9(2) . . . . ?
C18 C20 C21 C23 -1.7(4) . . . . ?
C19 C18 C20 C21 -176.7(2) . . . . ?
C20 C21 C23 C24 1.7(4) . . . . ?
C21 C23 C24 C17 -0.4(4) . . . . ?
C21 C23 C24 C25 179.1(3) . . . . ?
C22 C21 C23 C24 -175.9(2) . . . . ?
C24 C17 C18 C19 178.0(2) . . . . ?
C24 C17 C18 C20 1.0(4) . . . . ?
C26 N5 N6 Cu1 177.82(16) . . . . ?
C26 N5 N6 C28 -0.2(3) . . . . ?
C26 N5 B1 N1 123.0(3) . . . . ?
C26 N5 B1 N3 -120.4(3) . . . . ?
C26 N5 B1 C1 1.0(4) . . . . ?
C26 C27 C28 N6 -0.8(3) . . . . ?
C26 C27 C28 C29 178.2(3) . . . . ?
C27 C28 C29 C30 -73.8(4) . . . . ?
C27 C28 C29 C36 107.9(3) . . . . ?
C28 C29 C30 C31 3.2(4) . . . . ?
C28 C29 C30 C32 -177.5(2) . . . . ?
C28 C29 C36 C35 178.5(2) . . . . ?
C28 C29 C36 C37 -2.2(4) . . . . ?
C29 C30 C32 C33 -1.4(4) . . . . ?
C30 C29 C36 C35 0.1(4) . . . . ?
C30 C29 C36 C37 179.5(2) . . . . ?
C30 C32 C33 C34 -177.9(2) . . . . ?
C30 C32 C33 C35 1.0(4) . . . . ?
C31 C30 C32 C33 177.8(2) . . . . ?
C32 C33 C35 C36 0.0(4) . . . . ?
C33 C35 C36 C29 -0.5(4) . . . . ?
C33 C35 C36 C37 -179.9(2) . . . . ?
C34 C33 C35 C36 178.9(2) . . . . ?
C36 C29 C30 C31 -178.4(2) . . . . ?
C36 C29 C30 C32 0.8(4) . . . . ?
C38 N7 N8 C40 -0.5(3) . . . . ?
C38 C39 C40 N8 -0.6(3) . . . . ?
C38 C39 C40 C41 174.9(2) . . . . ?
C39 C40 C41 C42 74.1(4) . . . . ?
C39 C40 C41 C48 -104.4(3) . . . . ?
C40 C41 C42 C43 0.4(4) . . . . ?
C40 C41 C42 C44 -179.1(2) . . . . ?
C40 C41 C48 C47 179.1(2) . . . . ?
C40 C41 C48 C49 1.5(4) . . . . ?
C41 C42 C44 C45 -0.1(4) . . . . ?
C42 C41 C48 C47 0.6(4) . . . . ?
C42 C41 C48 C49 -177.1(2) . . . . ?
C42 C44 C45 C46 -178.3(3) . . . . ?
C42 C44 C45 C47 0.7(4) . . . . ?
C43 C42 C44 C45 -179.6(3) . . . . ?
C44 C45 C47 C48 -0.7(4) . . . . ?
C45 C47 C48 C41 0.0(4) . . . . ?
C45 C47 C48 C49 177.7(2) . . . . ?
C46 C45 C47 C48 178.3(2) . . . . ?
C48 C41 C42 C43 178.9(2) . . . . ?
C48 C41 C42 C44 -0.6(4) . . . . ?
B1 N1 N2 Cu1 -2.4(3) . . . . ?
B1 N1 N2 C4 -174.3(2) . . . . ?
B1 N1 C2 C3 173.8(2) . . . . ?
B1 N3 N4 Cu1 -2.2(3) . . . . ?
B1 N3 N4 C16 -178.0(2) . . . . ?
B1 N3 C14 C15 178.5(3) . . . . ?
B1 N5 N6 Cu1 -3.8(3) . . . . ?
B1 N5 N6 C28 178.2(2) . . . . ?
B1 N5 C26 C27 -178.5(2) . . . . ?
C52 C53 C54 C55 -45.4(17) . . . . ?
C53 C52 C56 C55 -53.1(13) . . . . ?
C53 C54 C55 C56 5.6(15) . . . . ?
C54 C55 C56 C52 31.5(16) . . . . ?
C56 C52 C53 C54 59.1(14) . . . . ?

_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a 200 micro/m MITEGEN holder in perfluoroether oil'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Complex_1b
_database_code_depnum_ccdc_archive 'CCDC 1998192'
loop_
_audit_author_name
_audit_author_address
'Francisco Molina Gonzalez'
;CIQSO
Spain
;
_audit_update_record             
;
2020-05-14 deposited with the CCDC.	2020-09-18 downloaded from the CCDC.
;
_audit_creation_date             2017-05-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C44 H47 B Cu N7'
_chemical_formula_sum            'C44 H47 B Cu N7'
_chemical_properties_physical    'air-sensitive, moisture-sensitive'
_chemical_formula_weight         748.23
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
_chemical_absolute_configuration ad
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'
_exptl_crystal_recrystallization_method 
'The material was recrystallised from a mixture of DCM and hexane by cooling'
_chemical_melting_point          ?
_exptl_crystal_description       block
_exptl_crystal_colour            'clear greenish yellow'
_diffrn_ambient_temperature      100.00
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   16.4916(16)
_cell_length_b                   12.6597(12)
_cell_length_c                   19.3006(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4029.6(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9266
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.69
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.582
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6368
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.1217 before and 0.0740 after correction. 
The Ratio of minimum to maximum transmission is 0.8540. 
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1576
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0729
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            116860
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.732
_diffrn_reflns_theta_min         2.686
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Bruker D8 Quest'
_diffrn_measurement_device_type  'Bruker CHi Fixed D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed x-ray tube'
_diffrn_source_type              'Incoatec I/mS high brilliance'
_diffrn_special_details          ?
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        .
_reflns_Friedel_coverage         0.895
_reflns_Friedel_fraction_full    0.957
_reflns_Friedel_fraction_max     0.951
_reflns_number_gt                7440
_reflns_number_total             8342
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker Apex3, 2016'
_computing_data_collection       'Bruker Apex3, 2016'
_computing_data_reduction        'SAINT V8.38A (Apex3-Bruker, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2014)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.641
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details 
;
 Flack x determined using 3232 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.016(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     543
_refine_ls_number_reflns         8342
_refine_ls_number_restraints     167
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0378
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0290P)²+3.2300P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0822
_refine_ls_wR_factor_ref         0.0889
_refine_special_details          
;          
Benzonitrile ligand shows positional disorder 
and was refined in two conformations 
using a split atom model
(SOF for the main component: SOF for the main component: PART 1, 0.623(10))
Restraints (SADI, SIMU, RIGU, FLAT) and a constraint (C1-C7) are applied 
in order to enhance the model. 

All H atoms were refined using a riding model, with a common U restrained
to be 1.2 (1.5 for methyl groups) times the equivalent isotropic displacement
parameter of the parent atom. 

Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C1-C7
 1.46 with sigma of 0.01
 C1A-C7
 1.46 with sigma of 0.01
 C3-C4 \\sim C4-C5 \\sim C5-C6 \\sim C6-C1 \\sim C1-C2 \\sim C2-C3
 with sigma of 0.02
 C3-C1 \\sim C3-C1 \\sim C6-C4 \\sim C6-C2 \\sim C2-C4 \\sim C1-C5
 with sigma of 0.04
 C3A-C4A \\sim C4A-C5A \\sim C5A-C6A \\sim C6A-C1A \\sim C1A-C2A \\sim C2A-C3A
 with sigma of 0.02
 C3A-C1A \\sim C3A-C1A \\sim C6A-C4A \\sim C6A-C2A \\sim C2A-C4A \\sim C1A-C5A
 with sigma of 0.04
3. Restrained planarity
 C1, C2, C3, C4, C5, C6
 with sigma of 0.1
 C1A, C2A, C3A, C4A, C5A, C6A
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C1A \\sim C2A \\sim C3A \\sim C4A \\sim C5A \\sim C6A: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 C1, C2, C3, C4, C5, C6
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C1A, C2A, C3A, C4A, C5A, C6A
 with sigma for 1-2 distances of 0.0005 and sigma for 1-3 distances of 0.001
6. Others
 Sof(C1A)=Sof(C2A)=Sof(H2A)=Sof(C3A)=Sof(H3A)=Sof(C4A)=Sof(H4A)=Sof(C5A)=
 Sof(H5A)=Sof(C6A)=Sof(H6A)=1-FVAR(1)
 Sof(C1)=Sof(C2)=Sof(H2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4)=Sof(C5)=Sof(H5)=
 Sof(C6)=Sof(H6)=FVAR(1)
7.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C2A(H2A), C3(H3), C3A(H3A), C4(H4), C4A(H4A), C5(H5), C5A(H5A),
 C6(H6), C6A(H6A), C9(H9), C10(H10), C14(H14), C16(H16), C21(H21), C22(H22),
 C26(H26), C28(H28), C33(H33), C34(H34), C38(H38), C40(H40)
7.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C42(H42A,
 H42B,H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.74258(2) 0.51395(3) 0.47024(3) 0.02365(11) Uani 1 1 d . . . . .
N1 N 0.64147(19) 0.5080(2) 0.51182(17) 0.0283(7) Uani 1 1 d . . . . .
N2 N 0.89054(17) 0.6234(2) 0.43213(17) 0.0265(7) Uani 1 1 d . . . . .
N3 N 0.81661(16) 0.6419(2) 0.46279(18) 0.0251(6) Uani 1 1 d . . . . .
N4 N 0.90905(15) 0.4334(2) 0.46393(19) 0.0256(6) Uani 1 1 d . . . . .
N5 N 0.83918(17) 0.4227(2) 0.50162(17) 0.0251(6) Uani 1 1 d . . . . .
N6 N 0.84365(17) 0.4798(2) 0.34985(16) 0.0245(6) Uani 1 1 d . . . . .
N7 N 0.76449(17) 0.4743(2) 0.37009(16) 0.0236(6) Uani 1 1 d . . . . .
C1 C 0.4987(5) 0.5024(8) 0.5652(5) 0.0276(19) Uani 0.623(10) 1 d D U P A 1
C1A C 0.4956(8) 0.4733(13) 0.5588(8) 0.032(3) Uani 0.377(10) 1 d D U P A 2
C2 C 0.4789(4) 0.5607(8) 0.6223(4) 0.046(2) Uani 0.623(10) 1 d D U P A 1
H2 H 0.518625 0.601367 0.645925 0.055 Uiso 0.623(10) 1 calc R . P A 1
C2A C 0.4805(8) 0.4753(13) 0.6294(7) 0.057(4) Uani 0.377(10) 1 d D U P A 2
H2A H 0.523890 0.487060 0.660812 0.069 Uiso 0.377(10) 1 calc R . P A 2
C3 C 0.3997(4) 0.5587(8) 0.6446(4) 0.053(2) Uani 0.623(10) 1 d D U P A 1
H3 H 0.384499 0.598951 0.684077 0.064 Uiso 0.623(10) 1 calc R . P A 1
C3A C 0.4018(7) 0.4603(15) 0.6549(8) 0.070(4) Uani 0.377(10) 1 d D U P A 2
H3A H 0.391155 0.460774 0.703246 0.084 Uiso 0.377(10) 1 calc R . P A 2
C4 C 0.3421(5) 0.4993(7) 0.6107(5) 0.0441(19) Uani 0.623(10) 1 d D U P A 1
H4 H 0.287906 0.498394 0.627481 0.053 Uiso 0.623(10) 1 calc R . P A 1
C4A C 0.3408(9) 0.4449(15) 0.6082(7) 0.054(3) Uani 0.377(10) 1 d D U P A 2
H4A H 0.286824 0.435681 0.624282 0.065 Uiso 0.377(10) 1 calc R . P A 2
C5 C 0.3612(8) 0.4435(14) 0.5552(6) 0.044(3) Uani 0.623(10) 1 d D U P A 1
H5 H 0.321349 0.401692 0.532559 0.053 Uiso 0.623(10) 1 calc R . P A 1
C5A C 0.3563(12) 0.442(2) 0.5378(10) 0.039(3) Uani 0.377(10) 1 d D U P A 2
H5A H 0.312334 0.434979 0.506274 0.047 Uiso 0.377(10) 1 calc R . P A 2
C6 C 0.4408(7) 0.4468(14) 0.5300(6) 0.040(3) Uani 0.623(10) 1 d D U P A 1
H6 H 0.454615 0.410424 0.488627 0.048 Uiso 0.623(10) 1 calc R . P A 1
C6A C 0.4337(10) 0.4505(19) 0.5125(10) 0.028(3) Uani 0.377(10) 1 d D U P A 2
H6A H 0.444631 0.440809 0.464586 0.034 Uiso 0.377(10) 1 calc R . P A 2
C7 C 0.5782(2) 0.5009(3) 0.5351(2) 0.0317(9) Uani 1 1 d D . . . .
C8 C 0.9978(2) 0.5146(4) 0.3646(2) 0.0330(9) Uani 1 1 d . . . . .
H8A H 0.996926 0.565724 0.326461 0.050 Uiso 1 1 calc GR . . . .
H8B H 1.010121 0.444208 0.346339 0.050 Uiso 1 1 calc GR . . . .
H8C H 1.039451 0.535096 0.398233 0.050 Uiso 1 1 calc GR . . . .
C9 C 0.9377(2) 0.7092(3) 0.4413(2) 0.0379(10) Uani 1 1 d . . . . .
H9 H 0.992054 0.716349 0.425738 0.045 Uiso 1 1 calc R . . . .
C10 C 0.8949(2) 0.7840(3) 0.4764(3) 0.0435(10) Uani 1 1 d . . . . .
H10 H 0.912786 0.852559 0.489254 0.052 Uiso 1 1 calc R . . . .
C11 C 0.8189(2) 0.7387(3) 0.4898(2) 0.0302(9) Uani 1 1 d . . . . .
C12 C 0.7460(2) 0.7809(3) 0.5252(2) 0.0300(8) Uani 1 1 d . . . . .
C13 C 0.7007(2) 0.8618(3) 0.4944(2) 0.0345(9) Uani 1 1 d . . . . .
C14 C 0.6303(2) 0.8972(4) 0.5270(2) 0.0397(10) Uani 1 1 d . . . . .
H14 H 0.600212 0.953064 0.506450 0.048 Uiso 1 1 calc R . . . .
C15 C 0.6029(2) 0.8535(4) 0.5883(2) 0.0399(10) Uani 1 1 d . . . . .
C16 C 0.6490(3) 0.7744(4) 0.6184(2) 0.0391(10) Uani 1 1 d . . . . .
H16 H 0.631383 0.743987 0.660758 0.047 Uiso 1 1 calc R . . . .
C17 C 0.7207(2) 0.7380(3) 0.5882(2) 0.0336(9) Uani 1 1 d . . . . .
C18 C 0.7252(3) 0.9073(4) 0.4252(3) 0.0474(12) Uani 1 1 d . . . . .
H18A H 0.716673 0.854269 0.388902 0.071 Uiso 1 1 calc GR . . . .
H18B H 0.782571 0.927247 0.426496 0.071 Uiso 1 1 calc GR . . . .
H18C H 0.692155 0.969809 0.415222 0.071 Uiso 1 1 calc GR . . . .
C19 C 0.5240(3) 0.8905(5) 0.6205(3) 0.0580(14) Uani 1 1 d . . . . .
H19A H 0.527895 0.965983 0.631344 0.087 Uiso 1 1 calc GR . . . .
H19B H 0.513684 0.850689 0.663104 0.087 Uiso 1 1 calc GR . . . .
H19C H 0.479429 0.878919 0.587767 0.087 Uiso 1 1 calc GR . . . .
C20 C 0.7697(3) 0.6540(4) 0.6252(2) 0.0423(10) Uani 1 1 d . . . . .
H20A H 0.747575 0.643010 0.671793 0.063 Uiso 1 1 calc GR . . . .
H20B H 0.826334 0.676989 0.628786 0.063 Uiso 1 1 calc GR . . . .
H20C H 0.767032 0.587752 0.599095 0.063 Uiso 1 1 calc GR . . . .
C21 C 0.9665(2) 0.3700(3) 0.4905(2) 0.0321(9) Uani 1 1 d . . . . .
H21 H 1.020193 0.362695 0.473387 0.039 Uiso 1 1 calc R . . . .
C22 C 0.9345(2) 0.3175(3) 0.5467(2) 0.0334(9) Uani 1 1 d . . . . .
H22 H 0.961194 0.268116 0.575920 0.040 Uiso 1 1 calc R . . . .
C23 C 0.8540(2) 0.3528(3) 0.5514(2) 0.0266(8) Uani 1 1 d . . . . .
C24 C 0.7884(2) 0.3214(3) 0.6000(2) 0.0265(8) Uani 1 1 d . . . . .
C25 C 0.7950(2) 0.3424(3) 0.6706(2) 0.0331(9) Uani 1 1 d . . . . .
C26 C 0.7329(3) 0.3122(4) 0.7150(2) 0.0386(10) Uani 1 1 d . . . . .
H26 H 0.737274 0.327433 0.763080 0.046 Uiso 1 1 calc R . . . .
C27 C 0.6641(3) 0.2600(3) 0.6905(2) 0.0386(10) Uani 1 1 d . . . . .
C28 C 0.6585(2) 0.2393(3) 0.6208(2) 0.0340(10) Uani 1 1 d . . . . .
H28 H 0.611931 0.203565 0.603831 0.041 Uiso 1 1 calc R . . . .
C29 C 0.7190(2) 0.2690(3) 0.5742(2) 0.0283(8) Uani 1 1 d . . . . .
C30 C 0.8675(3) 0.3992(4) 0.7003(2) 0.0461(11) Uani 1 1 d . . . . .
H30A H 0.914021 0.351086 0.701580 0.069 Uiso 1 1 calc GR . . . .
H30B H 0.855043 0.423179 0.747398 0.069 Uiso 1 1 calc GR . . . .
H30C H 0.880572 0.460343 0.671208 0.069 Uiso 1 1 calc GR . . . .
C31 C 0.5969(3) 0.2281(4) 0.7397(3) 0.0553(13) Uani 1 1 d . . . . .
H31A H 0.555385 0.283472 0.740661 0.083 Uiso 1 1 calc GR . . . .
H31B H 0.619312 0.218604 0.786280 0.083 Uiso 1 1 calc GR . . . .
H31C H 0.572621 0.161723 0.723898 0.083 Uiso 1 1 calc GR . . . .
C32 C 0.7076(2) 0.2447(3) 0.4985(2) 0.0325(9) Uani 1 1 d . . . . .
H32A H 0.680456 0.176218 0.493489 0.049 Uiso 1 1 calc GR . . . .
H32B H 0.760603 0.242072 0.475616 0.049 Uiso 1 1 calc GR . . . .
H32C H 0.674320 0.299876 0.477095 0.049 Uiso 1 1 calc GR . . . .
C33 C 0.8498(2) 0.4456(4) 0.2841(2) 0.0362(9) Uani 1 1 d . . . . .
H33 H 0.898554 0.441155 0.258065 0.043 Uiso 1 1 calc R . . . .
C34 C 0.7742(3) 0.4183(4) 0.2608(2) 0.0400(10) Uani 1 1 d . . . . .
H34 H 0.760036 0.391792 0.216340 0.048 Uiso 1 1 calc R . . . .
C35 C 0.7224(2) 0.4380(3) 0.3166(2) 0.0276(8) Uani 1 1 d . . . . .
C36 C 0.6326(2) 0.4238(3) 0.3222(2) 0.0283(8) Uani 1 1 d . . . . .
C37 C 0.5992(2) 0.3228(3) 0.3187(2) 0.0351(9) Uani 1 1 d . . . . .
C38 C 0.5145(2) 0.3123(4) 0.3212(2) 0.0401(10) Uani 1 1 d . . . . .
H38 H 0.491228 0.243749 0.318417 0.048 Uiso 1 1 calc R . . . .
C39 C 0.4641(2) 0.3986(4) 0.3275(2) 0.0422(11) Uani 1 1 d . . . . .
C40 C 0.4984(3) 0.4978(4) 0.3320(3) 0.0420(11) Uani 1 1 d . . . . .
H40 H 0.463967 0.557503 0.336892 0.050 Uiso 1 1 calc R . . . .
C41 C 0.5828(2) 0.5129(3) 0.3294(2) 0.0341(9) Uani 1 1 d . . . . .
C42 C 0.6512(3) 0.2252(4) 0.3133(3) 0.0481(13) Uani 1 1 d . . . . .
H42A H 0.669972 0.216801 0.265452 0.072 Uiso 1 1 calc GR . . . .
H42B H 0.619381 0.163194 0.326853 0.072 Uiso 1 1 calc GR . . . .
H42C H 0.698103 0.232240 0.344158 0.072 Uiso 1 1 calc GR . . . .
C43 C 0.3726(3) 0.3837(5) 0.3301(3) 0.0615(15) Uani 1 1 d . . . . .
H43A H 0.358910 0.312296 0.314436 0.092 Uiso 1 1 calc GR . . . .
H43B H 0.346539 0.435654 0.299726 0.092 Uiso 1 1 calc GR . . . .
H43C H 0.353526 0.393688 0.377712 0.092 Uiso 1 1 calc GR . . . .
C44 C 0.6173(3) 0.6233(3) 0.3322(3) 0.0510(13) Uani 1 1 d . . . . .
H44A H 0.640448 0.636226 0.378169 0.077 Uiso 1 1 calc GR . . . .
H44B H 0.574011 0.674638 0.323236 0.077 Uiso 1 1 calc GR . . . .
H44C H 0.659682 0.630796 0.296976 0.077 Uiso 1 1 calc GR . . . .
B1 B 0.9110(2) 0.5128(3) 0.4018(2) 0.0235(8) 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 1.852(3) . ?
Cu1 N3 2.034(3) . ?
Cu1 N5 2.059(3) . ?
Cu1 N7 2.029(3) . ?
N1 C7 1.140(5) . ?
N2 N3 1.375(4) . ?
N2 C9 1.347(5) . ?
N2 B1 1.555(5) . ?
N3 C11 1.332(5) . ?
N4 N5 1.369(4) . ?
N4 C21 1.343(5) . ?
N4 B1 1.565(5) . ?
N5 C23 1.329(5) . ?
N6 N7 1.364(4) . ?
N6 C33 1.345(5) . ?
N6 B1 1.554(5) . ?
N7 C35 1.325(5) . ?
C1 C2 1.366(10) . ?
C1 C6 1.366(11) . ?
C1 C7 1.435(8) . ?
C1A C2A 1.385(15) . ?
C1A C6A 1.387(14) . ?
C1A C7 1.479(11) . ?
C2 H2 0.9500 . ?
C2 C3 1.375(8) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.401(14) . ?
C3 H3 0.9500 . ?
C3 C4 1.377(11) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.364(15) . ?
C4 H4 0.9500 . ?
C4 C5 1.322(13) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.383(17) . ?
C5 H5 0.9500 . ?
C5 C6 1.401(11) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.371(16) . ?
C6 H6 0.9500 . ?
C6A H6A 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8 B1 1.602(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.362(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.402(5) . ?
C11 C12 1.482(5) . ?
C12 C13 1.400(6) . ?
C12 C17 1.396(6) . ?
C13 C14 1.396(6) . ?
C13 C18 1.510(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.383(7) . ?
C15 C16 1.385(6) . ?
C15 C19 1.516(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.396(6) . ?
C17 C20 1.514(6) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21 0.9500 . ?
C21 C22 1.377(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.405(5) . ?
C23 C24 1.484(5) . ?
C24 C25 1.393(6) . ?
C24 C29 1.415(5) . ?
C25 C26 1.389(6) . ?
C25 C30 1.508(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.396(6) . ?
C27 C28 1.372(6) . ?
C27 C31 1.513(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.394(6) . ?
C29 C32 1.505(6) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33 0.9500 . ?
C33 C34 1.370(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.398(5) . ?
C35 C36 1.497(5) . ?
C36 C37 1.393(6) . ?
C36 C41 1.402(6) . ?
C37 C38 1.404(5) . ?
C37 C42 1.508(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.378(6) . ?
C39 C40 1.379(7) . ?
C39 C43 1.521(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.406(6) . ?
C41 C44 1.511(6) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N3 127.12(13) . . ?
N1 Cu1 N5 123.13(13) . . ?
N1 Cu1 N7 124.26(13) . . ?
N3 Cu1 N5 90.19(11) . . ?
N7 Cu1 N3 91.31(13) . . ?
N7 Cu1 N5 90.20(12) . . ?
C7 N1 Cu1 176.8(4) . . ?
N3 N2 B1 120.5(3) . . ?
C9 N2 N3 108.6(3) . . ?
C9 N2 B1 130.6(3) . . ?
N2 N3 Cu1 115.3(2) . . ?
C11 N3 Cu1 136.2(3) . . ?
C11 N3 N2 107.4(3) . . ?
N5 N4 B1 119.2(3) . . ?
C21 N4 N5 109.4(3) . . ?
C21 N4 B1 131.5(3) . . ?
N4 N5 Cu1 116.1(2) . . ?
C23 N5 Cu1 136.7(2) . . ?
C23 N5 N4 107.2(3) . . ?
N7 N6 B1 120.8(3) . . ?
C33 N6 N7 109.0(3) . . ?
C33 N6 B1 130.0(3) . . ?
N6 N7 Cu1 115.5(2) . . ?
C35 N7 Cu1 137.2(2) . . ?
C35 N7 N6 107.2(3) . . ?
C2 C1 C6 120.8(8) . . ?
C2 C1 C7 123.5(7) . . ?
C6 C1 C7 115.5(8) . . ?
C2A C1A C6A 120.3(11) . . ?
C2A C1A C7 117.7(11) . . ?
C6A C1A C7 121.9(13) . . ?
C1 C2 H2 121.0 . . ?
C1 C2 C3 118.0(7) . . ?
C3 C2 H2 121.0 . . ?
C1A C2A H2A 119.7 . . ?
C1A C2A C3A 120.6(11) . . ?
C3A C2A H2A 119.7 . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.1(7) . . ?
C4 C3 H3 119.4 . . ?
C2A C3A H3A 121.0 . . ?
C4A C3A C2A 118.1(12) . . ?
C4A C3A H3A 121.0 . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.8(8) . . ?
C5 C4 H4 119.6 . . ?
C3A C4A H4A 119.4 . . ?
C3A C4A C5A 121.1(14) . . ?
C5A C4A H4A 119.4 . . ?
C4 C5 H5 120.4 . . ?
C4 C5 C6 119.2(11) . . ?
C6 C5 H5 120.4 . . ?
C4A C5A H5A 119.3 . . ?
C6A C5A C4A 121.3(16) . . ?
C6A C5A H5A 119.3 . . ?
C1 C6 C5 119.8(10) . . ?
C1 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C1A C6A H6A 120.9 . . ?
C5A C6A C1A 118.2(14) . . ?
C5A C6A H6A 120.9 . . ?
N1 C7 C1 174.6(6) . . ?
N1 C7 C1A 169.7(7) . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
B1 C8 H8A 109.5 . . ?
B1 C8 H8B 109.5 . . ?
B1 C8 H8C 109.5 . . ?
N2 C9 H9 125.5 . . ?
N2 C9 C10 109.1(3) . . ?
C10 C9 H9 125.5 . . ?
C9 C10 H10 127.1 . . ?
C9 C10 C11 105.7(3) . . ?
C11 C10 H10 127.1 . . ?
N3 C11 C10 109.2(3) . . ?
N3 C11 C12 119.3(3) . . ?
C10 C11 C12 131.5(3) . . ?
C13 C12 C11 120.0(4) . . ?
C17 C12 C11 120.3(4) . . ?
C17 C12 C13 119.7(4) . . ?
C12 C13 C18 120.8(4) . . ?
C14 C13 C12 119.2(4) . . ?
C14 C13 C18 119.9(4) . . ?
C13 C14 H14 119.0 . . ?
C15 C14 C13 121.9(4) . . ?
C15 C14 H14 119.0 . . ?
C14 C15 C16 117.9(4) . . ?
C14 C15 C19 120.4(4) . . ?
C16 C15 C19 121.6(5) . . ?
C15 C16 H16 119.0 . . ?
C15 C16 C17 122.0(4) . . ?
C17 C16 H16 119.0 . . ?
C12 C17 C20 121.7(4) . . ?
C16 C17 C12 119.2(4) . . ?
C16 C17 C20 119.2(4) . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
C15 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N4 C21 H21 125.7 . . ?
N4 C21 C22 108.6(3) . . ?
C22 C21 H21 125.7 . . ?
C21 C22 H22 127.5 . . ?
C21 C22 C23 105.0(3) . . ?
C23 C22 H22 127.5 . . ?
N5 C23 C22 109.8(3) . . ?
N5 C23 C24 120.1(3) . . ?
C22 C23 C24 130.1(3) . . ?
C25 C24 C23 120.7(3) . . ?
C25 C24 C29 119.8(4) . . ?
C29 C24 C23 119.6(4) . . ?
C24 C25 C30 121.6(4) . . ?
C26 C25 C24 119.6(4) . . ?
C26 C25 C30 118.8(4) . . ?
C25 C26 H26 119.3 . . ?
C25 C26 C27 121.4(4) . . ?
C27 C26 H26 119.3 . . ?
C26 C27 C31 120.5(4) . . ?
C28 C27 C26 118.5(4) . . ?
C28 C27 C31 121.0(4) . . ?
C27 C28 H28 118.9 . . ?
C27 C28 C29 122.2(4) . . ?
C29 C28 H28 118.9 . . ?
C24 C29 C32 122.6(3) . . ?
C28 C29 C24 118.6(4) . . ?
C28 C29 C32 118.8(3) . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C31 H31A 109.5 . . ?
C27 C31 H31B 109.5 . . ?
C27 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N6 C33 H33 125.6 . . ?
N6 C33 C34 108.8(4) . . ?
C34 C33 H33 125.6 . . ?
C33 C34 H34 127.5 . . ?
C33 C34 C35 104.9(4) . . ?
C35 C34 H34 127.5 . . ?
N7 C35 C34 110.1(3) . . ?
N7 C35 C36 120.3(3) . . ?
C34 C35 C36 129.7(4) . . ?
C37 C36 C35 119.9(4) . . ?
C37 C36 C41 120.7(3) . . ?
C41 C36 C35 119.3(4) . . ?
C36 C37 C38 118.6(4) . . ?
C36 C37 C42 122.0(4) . . ?
C38 C37 C42 119.4(4) . . ?
C37 C38 H38 119.1 . . ?
C39 C38 C37 121.8(4) . . ?
C39 C38 H38 119.1 . . ?
C38 C39 C40 118.7(4) . . ?
C38 C39 C43 120.2(4) . . ?
C40 C39 C43 121.1(4) . . ?
C39 C40 H40 119.1 . . ?
C39 C40 C41 121.8(4) . . ?
C41 C40 H40 119.1 . . ?
C36 C41 C40 118.3(4) . . ?
C36 C41 C44 121.9(4) . . ?
C40 C41 C44 119.8(4) . . ?
C37 C42 H42A 109.5 . . ?
C37 C42 H42B 109.5 . . ?
C37 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C39 C43 H43A 109.5 . . ?
C39 C43 H43B 109.5 . . ?
C39 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N2 B1 N4 106.6(3) . . ?
N2 B1 C8 110.4(3) . . ?
N4 B1 C8 111.8(3) . . ?
N6 B1 N2 109.3(3) . . ?
N6 B1 N4 107.9(3) . . ?
N6 B1 C8 110.7(3) . . ?

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
Cu1 N3 C11 C10 167.4(3) . . . . ?
Cu1 N3 C11 C12 -14.0(6) . . . . ?
Cu1 N5 C23 C22 -179.0(3) . . . . ?
Cu1 N5 C23 C24 2.7(6) . . . . ?
Cu1 N7 C35 C34 -175.5(3) . . . . ?
Cu1 N7 C35 C36 4.4(6) . . . . ?
N2 N3 C11 C10 0.2(5) . . . . ?
N2 N3 C11 C12 178.8(3) . . . . ?
N2 C9 C10 C11 1.2(6) . . . . ?
N3 N2 C9 C10 -1.1(5) . . . . ?
N3 N2 B1 N4 -62.3(4) . . . . ?
N3 N2 B1 N6 54.1(4) . . . . ?
N3 N2 B1 C8 176.0(3) . . . . ?
N3 C11 C12 C13 -109.2(4) . . . . ?
N3 C11 C12 C17 68.8(5) . . . . ?
N4 N5 C23 C22 0.3(4) . . . . ?
N4 N5 C23 C24 -178.0(3) . . . . ?
N4 C21 C22 C23 0.6(4) . . . . ?
N5 N4 C21 C22 -0.5(4) . . . . ?
N5 N4 B1 N2 58.9(4) . . . . ?
N5 N4 B1 N6 -58.4(4) . . . . ?
N5 N4 B1 C8 179.6(3) . . . . ?
N5 C23 C24 C25 -117.2(4) . . . . ?
N5 C23 C24 C29 63.4(5) . . . . ?
N6 N7 C35 C34 0.6(5) . . . . ?
N6 N7 C35 C36 -179.5(3) . . . . ?
N6 C33 C34 C35 -0.1(5) . . . . ?
N7 N6 C33 C34 0.5(5) . . . . ?
N7 N6 B1 N2 -57.2(4) . . . . ?
N7 N6 B1 N4 58.3(4) . . . . ?
N7 N6 B1 C8 -179.1(3) . . . . ?
N7 C35 C36 C37 -114.6(4) . . . . ?
N7 C35 C36 C41 66.9(5) . . . . ?
C1 C2 C3 C4 0.4(13) . . . . ?
C1A C2A C3A C4A -1(2) . . . . ?
C2 C1 C6 C5 -4.3(19) . . . . ?
C2 C3 C4 C5 -0.9(16) . . . . ?
C2A C1A C6A C5A 7(3) . . . . ?
C2A C1A C7 N1 127(4) . . . . ?
C2A C3A C4A C5A 1(3) . . . . ?
C3 C4 C5 C6 -1.2(19) . . . . ?
C3A C4A C5A C6A 3(4) . . . . ?
C4 C5 C6 C1 4(2) . . . . ?
C4A C5A C6A C1A -7(3) . . . . ?
C6 C1 C2 C3 2.2(14) . . . . ?
C6A C1A C2A C3A -4(2) . . . . ?
C6A C1A C7 N1 -56(6) . . . . ?
C7 C1 C2 C3 177.5(8) . . . . ?
C7 C1 C6 C5 -179.9(11) . . . . ?
C7 C1A C2A C3A 173.7(14) . . . . ?
C7 C1A C6A C5A -169.7(18) . . . . ?
C9 N2 N3 Cu1 -169.7(3) . . . . ?
C9 N2 N3 C11 0.6(4) . . . . ?
C9 N2 B1 N4 109.5(4) . . . . ?
C9 N2 B1 N6 -134.1(4) . . . . ?
C9 N2 B1 C8 -12.2(6) . . . . ?
C9 C10 C11 N3 -0.8(5) . . . . ?
C9 C10 C11 C12 -179.2(4) . . . . ?
C10 C11 C12 C13 69.0(6) . . . . ?
C10 C11 C12 C17 -112.9(5) . . . . ?
C11 C12 C13 C14 177.1(3) . . . . ?
C11 C12 C13 C18 0.0(5) . . . . ?
C11 C12 C17 C16 -175.9(3) . . . . ?
C11 C12 C17 C20 5.0(6) . . . . ?
C12 C13 C14 C15 -1.1(6) . . . . ?
C13 C12 C17 C16 2.1(6) . . . . ?
C13 C12 C17 C20 -177.0(4) . . . . ?
C13 C14 C15 C16 1.9(6) . . . . ?
C13 C14 C15 C19 -177.2(4) . . . . ?
C14 C15 C16 C17 -0.7(6) . . . . ?
C15 C16 C17 C12 -1.3(6) . . . . ?
C15 C16 C17 C20 177.8(4) . . . . ?
C17 C12 C13 C14 -0.9(6) . . . . ?
C17 C12 C13 C18 -178.0(4) . . . . ?
C18 C13 C14 C15 176.0(4) . . . . ?
C19 C15 C16 C17 178.4(4) . . . . ?
C21 N4 N5 Cu1 179.6(2) . . . . ?
C21 N4 N5 C23 0.1(4) . . . . ?
C21 N4 B1 N2 -119.9(4) . . . . ?
C21 N4 B1 N6 122.8(4) . . . . ?
C21 N4 B1 C8 0.9(6) . . . . ?
C21 C22 C23 N5 -0.6(4) . . . . ?
C21 C22 C23 C24 177.5(4) . . . . ?
C22 C23 C24 C25 65.0(6) . . . . ?
C22 C23 C24 C29 -114.5(5) . . . . ?
C23 C24 C25 C26 -180.0(4) . . . . ?
C23 C24 C25 C30 1.2(6) . . . . ?
C23 C24 C29 C28 179.4(3) . . . . ?
C23 C24 C29 C32 -1.1(5) . . . . ?
C24 C25 C26 C27 0.8(7) . . . . ?
C25 C24 C29 C28 -0.1(5) . . . . ?
C25 C24 C29 C32 179.5(4) . . . . ?
C25 C26 C27 C28 -0.4(7) . . . . ?
C25 C26 C27 C31 -179.8(4) . . . . ?
C26 C27 C28 C29 -0.2(6) . . . . ?
C27 C28 C29 C24 0.5(6) . . . . ?
C27 C28 C29 C32 -179.1(4) . . . . ?
C29 C24 C25 C26 -0.5(6) . . . . ?
C29 C24 C25 C30 -179.3(4) . . . . ?
C30 C25 C26 C27 179.6(4) . . . . ?
C31 C27 C28 C29 179.2(4) . . . . ?
C33 N6 N7 Cu1 176.4(3) . . . . ?
C33 N6 N7 C35 -0.7(4) . . . . ?
C33 N6 B1 N2 128.4(4) . . . . ?
C33 N6 B1 N4 -116.1(4) . . . . ?
C33 N6 B1 C8 6.5(6) . . . . ?
C33 C34 C35 N7 -0.3(5) . . . . ?
C33 C34 C35 C36 179.8(4) . . . . ?
C34 C35 C36 C37 65.3(6) . . . . ?
C34 C35 C36 C41 -113.2(5) . . . . ?
C35 C36 C37 C38 -177.4(4) . . . . ?
C35 C36 C37 C42 3.6(6) . . . . ?
C35 C36 C41 C40 177.7(4) . . . . ?
C35 C36 C41 C44 -0.5(6) . . . . ?
C36 C37 C38 C39 -0.5(7) . . . . ?
C37 C36 C41 C40 -0.8(6) . . . . ?
C37 C36 C41 C44 -178.9(4) . . . . ?
C37 C38 C39 C40 -0.4(7) . . . . ?
C37 C38 C39 C43 -180.0(5) . . . . ?
C38 C39 C40 C41 0.7(8) . . . . ?
C39 C40 C41 C36 -0.1(7) . . . . ?
C39 C40 C41 C44 178.1(5) . . . . ?
C41 C36 C37 C38 1.1(6) . . . . ?
C41 C36 C37 C42 -177.9(4) . . . . ?
C42 C37 C38 C39 178.6(5) . . . . ?
C43 C39 C40 C41 -179.7(5) . . . . ?
B1 N2 N3 Cu1 3.7(4) . . . . ?
B1 N2 N3 C11 174.0(3) . . . . ?
B1 N2 C9 C10 -173.6(4) . . . . ?
B1 N4 N5 Cu1 0.6(4) . . . . ?
B1 N4 N5 C23 -178.9(3) . . . . ?
B1 N4 C21 C22 178.3(4) . . . . ?
B1 N6 N7 Cu1 0.9(4) . . . . ?
B1 N6 N7 C35 -176.1(3) . . . . ?
B1 N6 C33 C34 175.4(4) . . . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a 150 micro/m MITIGEN holder in perfluoroether oil'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2a
_database_code_depnum_ccdc_archive 'CCDC 1998369'
loop_
_audit_author_name
_audit_author_address
'Eleuterio Alvarez'
; Spanish National Research Council (CSIC) 
Spain
;
_audit_update_record             
;
2020-04-21 deposited with the CCDC.	2020-09-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C72 H80 B2 Cu3 N12 O4, C H2 Cl2'
_chemical_formula_sum            'C73 H82 B2 Cl2 Cu3 N12 O4'
_chemical_formula_weight         1474.64

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Cu Cu 0.3201 1.2651 '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                   12.7579(5)
_cell_length_b                   14.4057(6)
_cell_length_c                   21.7302(9)
_cell_angle_alpha                85.1730(10)
_cell_angle_beta                 74.8630(10)
_cell_angle_gamma                67.3260(10)
_cell_volume                     3556.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    3257
_cell_measurement_theta_min      2.76
_cell_measurement_theta_max      25.52

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_F_000             1534
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.021
_shelx_estimated_absorpt_T_min   0.784
_shelx_estimated_absorpt_T_max   0.822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6459
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   
;
TWINABS - Bruker AXS scaling for twinned crystals - Version 2008/4
;
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
;
 Bruker-Nonius X8kappa APEX II CCD area detector
;
_diffrn_measurement_method       'phi and omega scans with narrow frames'
_diffrn_detector_area_resol_mean 8.26
_diffrn_reflns_number            12396
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.532
_diffrn_reflns_theta_max         25.249
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measured_fraction_theta_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_point_group_measured_fraction_full 0.962
_reflns_number_total             12396
_reflns_number_gt                9720
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 _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. Completness statistics refer to single and 
 composite reflections containing twin component 1 only. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          'Refined as a 2-component twin.,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0778P)²+2.3045P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12396
_refine_ls_number_parameters     891
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0469
_refine_ls_wR_factor_ref         0.1359
_refine_ls_wR_factor_gt          0.1245
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.080
_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 0.25658(4) 0.86963(3) 0.47549(2) 0.02601(12) Uani 1 1 d D . . . .
Cu2 Cu 0.000000 1.000000 0.500000 0.02406(15) Uani 1 2 d DS . P . .
O1 O 0.1498(2) 1.00643(18) 0.49554(13) 0.0294(6) Uani 1 1 d . . . . .
O2 O 0.1031(2) 0.86201(18) 0.48881(13) 0.0297(6) Uani 1 1 d D . . . .
H2O H 0.1025(18) 0.8348(17) 0.4580(13) 0.036 Uiso 1 1 d D U . . .
N1 N 0.3967(3) 0.9099(2) 0.44084(15) 0.0284(7) Uani 1 1 d . . . . .
N2 N 0.5024(3) 0.8451(2) 0.45035(16) 0.0333(8) Uani 1 1 d . . . . .
N3 N 0.3240(3) 0.8226(2) 0.56936(15) 0.0303(7) Uani 1 1 d . . . . .
N4 N 0.4436(3) 0.7740(2) 0.55617(16) 0.0319(7) Uani 1 1 d . . . . .
N5 N 0.3546(3) 0.7249(2) 0.44770(14) 0.0256(7) Uani 1 1 d . . . . .
N6 N 0.4653(3) 0.6856(2) 0.45693(15) 0.0295(7) Uani 1 1 d . . . . .
C1 C 0.4131(3) 0.9921(3) 0.41396(19) 0.0300(8) Uani 1 1 d . . . . .
C2 C 0.5305(4) 0.9791(3) 0.4076(2) 0.0417(10) Uani 1 1 d . . . . .
H2 H 0.566583 1.025503 0.390547 0.050 Uiso 1 1 calc R U . . .
C3 C 0.5816(4) 0.8866(3) 0.4308(2) 0.0407(10) Uani 1 1 d . . . . .
H3 H 0.661274 0.856480 0.432633 0.049 Uiso 1 1 calc R U . . .
C4 C 0.3227(3) 1.0834(3) 0.39676(19) 0.0305(8) Uani 1 1 d . . . . .
C5 C 0.2183(3) 1.1342(3) 0.44214(19) 0.0302(9) Uani 1 1 d . . . . .
C6 C 0.1453(4) 1.2304(3) 0.4284(2) 0.0363(9) Uani 1 1 d . . . . .
H6 H 0.074360 1.264892 0.458988 0.044 Uiso 1 1 calc R U . . .
C7 C 0.1733(4) 1.2771(3) 0.3714(2) 0.0400(10) Uani 1 1 d . . . . .
C8 C 0.2737(4) 1.2235(3) 0.3262(2) 0.0398(10) Uani 1 1 d . . . . .
H8 H 0.292377 1.253686 0.286450 0.048 Uiso 1 1 calc R U . . .
C9 C 0.3483(4) 1.1270(3) 0.33685(19) 0.0330(9) Uani 1 1 d . . . . .
C10 C 0.1824(4) 1.0869(3) 0.50423(19) 0.0326(9) Uani 1 1 d . . . . .
H10A H 0.248381 1.061648 0.525007 0.039 Uiso 1 1 calc R U . . .
H10B H 0.115490 1.138525 0.532875 0.039 Uiso 1 1 calc R U . . .
C11 C 0.0965(5) 1.3818(3) 0.3586(3) 0.0574(13) Uani 1 1 d . . . . .
H11A H 0.139851 1.426248 0.353837 0.086 Uiso 1 1 calc R U . . .
H11B H 0.026703 1.405928 0.394248 0.086 Uiso 1 1 calc R U . . .
H11C H 0.072530 1.381578 0.319254 0.086 Uiso 1 1 calc R U . . .
C12 C 0.4534(4) 1.0734(4) 0.2836(2) 0.0460(11) Uani 1 1 d . . . . .
H12A H 0.437338 1.099810 0.242504 0.069 Uiso 1 1 calc R U . . .
H12B H 0.469216 1.001168 0.284846 0.069 Uiso 1 1 calc R U . . .
H12C H 0.521828 1.084385 0.288685 0.069 Uiso 1 1 calc R U . . .
C13 C 0.2871(3) 0.8314(3) 0.63284(18) 0.0300(8) Uani 1 1 d . . . . .
C14 C 0.3815(4) 0.7907(3) 0.6610(2) 0.0385(10) Uani 1 1 d . . . . .
H14 H 0.379156 0.788201 0.705181 0.046 Uiso 1 1 calc R U . . .
C15 C 0.4781(4) 0.7553(3) 0.6111(2) 0.0364(10) Uani 1 1 d . . . . .
H15 H 0.556720 0.722845 0.614475 0.044 Uiso 1 1 calc R U . . .
C16 C 0.1592(3) 0.8716(3) 0.66527(17) 0.0292(8) Uani 1 1 d . . . . .
C17 C 0.0924(4) 0.8164(3) 0.66099(18) 0.0327(9) Uani 1 1 d . . . . .
C18 C -0.0255(4) 0.8513(3) 0.69411(19) 0.0382(10) Uani 1 1 d . . . . .
H18 H -0.071601 0.814292 0.691088 0.046 Uiso 1 1 calc R U . . .
C19 C -0.0772(4) 0.9385(3) 0.73126(19) 0.0380(10) Uani 1 1 d . . . . .
C20 C -0.0089(4) 0.9920(3) 0.73464(19) 0.0370(10) Uani 1 1 d . . . . .
H20 H -0.043176 1.051523 0.760317 0.044 Uiso 1 1 calc R U . . .
C21 C 0.1073(4) 0.9612(3) 0.70175(19) 0.0347(9) Uani 1 1 d . . . . .
C22 C 0.1445(4) 0.7195(3) 0.6226(2) 0.0444(11) Uani 1 1 d . . . . .
H22A H 0.092427 0.682246 0.635461 0.067 Uiso 1 1 calc R U . . .
H22B H 0.221420 0.678658 0.630193 0.067 Uiso 1 1 calc R U . . .
H22C H 0.153381 0.734765 0.577134 0.067 Uiso 1 1 calc R U . . .
C23 C -0.2052(4) 0.9744(3) 0.7665(2) 0.0493(12) Uani 1 1 d . . . . .
H23A H -0.227130 1.037351 0.789554 0.074 Uiso 1 1 calc R U . . .
H23B H -0.218257 0.923265 0.796835 0.074 Uiso 1 1 calc R U . . .
H23C H -0.253189 0.985768 0.735895 0.074 Uiso 1 1 calc R U . . .
C24 C 0.1775(4) 1.0234(3) 0.7049(2) 0.0475(11) Uani 1 1 d . . . . .
H24A H 0.241160 0.984688 0.725133 0.071 Uiso 1 1 calc R U . . .
H24B H 0.126342 1.085100 0.729921 0.071 Uiso 1 1 calc R U . . .
H24C H 0.210638 1.040931 0.661638 0.071 Uiso 1 1 calc R U . . .
C25 C 0.3377(4) 0.6501(3) 0.42372(18) 0.0307(9) Uani 1 1 d . . . . .
C26 C 0.4394(4) 0.5625(3) 0.4181(2) 0.0381(10) Uani 1 1 d . . . . .
H26 H 0.452026 0.498080 0.402990 0.046 Uiso 1 1 calc R U . . .
C27 C 0.5159(4) 0.5888(3) 0.4385(2) 0.0377(10) Uani 1 1 d . . . . .
H27 H 0.593364 0.545309 0.439588 0.045 Uiso 1 1 calc R U . . .
C28 C 0.2280(4) 0.6620(3) 0.40738(19) 0.0330(9) Uani 1 1 d . . . . .
C29 C 0.1867(4) 0.7303(3) 0.35998(19) 0.0364(9) Uani 1 1 d . . . . .
C30 C 0.0850(4) 0.7365(3) 0.3452(2) 0.0449(11) Uani 1 1 d . . . . .
H30 H 0.058353 0.781320 0.312909 0.054 Uiso 1 1 calc R U . . .
C31 C 0.0211(4) 0.6801(3) 0.3755(2) 0.0489(12) Uani 1 1 d . . . . .
C32 C 0.0620(4) 0.6149(3) 0.4215(2) 0.0453(11) Uani 1 1 d . . . . .
H32 H 0.018229 0.576237 0.443134 0.054 Uiso 1 1 calc R U . . .
C33 C 0.1633(4) 0.6034(3) 0.4376(2) 0.0382(10) Uani 1 1 d . . . . .
C34 C 0.2502(4) 0.7974(4) 0.3278(2) 0.0496(12) Uani 1 1 d . . . . .
H34A H 0.235944 0.814438 0.285336 0.074 Uiso 1 1 calc R U . . .
H34B H 0.334509 0.762253 0.323835 0.074 Uiso 1 1 calc R U . . .
H34C H 0.221287 0.859221 0.353387 0.074 Uiso 1 1 calc R U . . .
C35 C -0.0898(5) 0.6878(4) 0.3585(3) 0.0705(17) Uani 1 1 d . . . . .
H35A H -0.074916 0.626239 0.335785 0.106 Uiso 1 1 calc R U . . .
H35B H -0.113807 0.745803 0.331140 0.106 Uiso 1 1 calc R U . . .
H35C H -0.152285 0.696218 0.397558 0.106 Uiso 1 1 calc R U . . .
C36 C 0.2020(5) 0.5291(3) 0.4885(2) 0.0525(12) Uani 1 1 d . . . . .
H36A H 0.138057 0.507295 0.510584 0.079 Uiso 1 1 calc R U . . .
H36B H 0.222079 0.561216 0.519302 0.079 Uiso 1 1 calc R U . . .
H36C H 0.270785 0.470529 0.468698 0.079 Uiso 1 1 calc R U . . .
B1 B 0.5137(4) 0.7483(3) 0.4872(2) 0.0337(10) Uani 1 1 d . U . . .
H1 H 0.598137 0.708489 0.485944 0.040 Uiso 1 1 calc R U . . .
Cu3 Cu 0.62397(4) 0.62504(3) 0.02824(2) 0.02880(13) Uani 1 1 d D . . . .
Cu4 Cu 0.500000 0.500000 0.000000 0.02737(16) Uani 1 2 d DS . P . .
O3 O 0.6518(2) 0.49038(18) 0.00501(13) 0.0338(6) Uani 1 1 d . . . . .
O4 O 0.4754(2) 0.6365(2) 0.01353(13) 0.0352(6) Uani 1 1 d D . . . .
H4O H 0.4203(14) 0.6684(18) 0.0381(16) 0.042 Uiso 1 1 d D U . . .
N7 N 0.7686(3) 0.5770(2) 0.06365(15) 0.0314(7) Uani 1 1 d . . . . .
N8 N 0.8278(3) 0.6413(2) 0.05680(17) 0.0368(8) Uani 1 1 d . . . . .
N9 N 0.7299(3) 0.6799(2) -0.06022(15) 0.0306(7) Uani 1 1 d . . . . .
N10 N 0.7926(3) 0.7288(2) -0.04442(16) 0.0323(7) Uani 1 1 d . . . . .
N11 N 0.5710(3) 0.7662(2) 0.06355(15) 0.0286(7) Uani 1 1 d . . . . .
N12 N 0.6567(3) 0.8019(2) 0.06140(16) 0.0326(8) Uani 1 1 d . . . . .
C37 C 0.8352(4) 0.4906(3) 0.08768(18) 0.0341(9) Uani 1 1 d . . . . .
C38 C 0.9354(4) 0.5009(3) 0.0954(2) 0.0447(11) Uani 1 1 d . . . . .
H38 H 0.996961 0.452157 0.111161 0.054 Uiso 1 1 calc R U . . .
C39 C 0.9268(4) 0.5954(3) 0.0755(2) 0.0436(11) Uani 1 1 d . . . . .
H39 H 0.982740 0.623982 0.074985 0.052 Uiso 1 1 calc R U . . .
C40 C 0.8098(3) 0.3985(3) 0.09983(19) 0.0351(9) Uani 1 1 d . . . . .
C41 C 0.7872(4) 0.3535(3) 0.0520(2) 0.0362(9) Uani 1 1 d . . . . .
C42 C 0.7893(4) 0.2562(3) 0.0599(2) 0.0437(11) Uani 1 1 d . . . . .
H42 H 0.774061 0.226105 0.027724 0.052 Uiso 1 1 calc R U . . .
C43 C 0.8135(4) 0.2016(3) 0.1141(3) 0.0509(12) Uani 1 1 d . . . . .
C44 C 0.8275(4) 0.2493(3) 0.1625(2) 0.0502(12) Uani 1 1 d . . . . .
H44 H 0.839122 0.214092 0.200625 0.060 Uiso 1 1 calc R U . . .
C45 C 0.8250(4) 0.3465(3) 0.1569(2) 0.0423(10) Uani 1 1 d . . . . .
C46 C 0.7623(3) 0.4092(3) -0.00807(19) 0.0324(9) Uani 1 1 d . . . . .
H46A H 0.824574 0.435382 -0.027528 0.039 Uiso 1 1 calc R U . . .
H46B H 0.763573 0.362066 -0.039115 0.039 Uiso 1 1 calc R U . . .
C47 C 0.8219(5) 0.0942(4) 0.1209(3) 0.0752(18) Uani 1 1 d . . . . .
H47A H 0.893775 0.052698 0.133844 0.113 Uiso 1 1 calc R U . . .
H47B H 0.823764 0.068907 0.079988 0.113 Uiso 1 1 calc R U . . .
H47C H 0.753706 0.090996 0.153310 0.113 Uiso 1 1 calc R U . . .
C48 C 0.8369(5) 0.3935(4) 0.2129(2) 0.0580(14) Uani 1 1 d . . . . .
H48A H 0.805465 0.364901 0.252532 0.087 Uiso 1 1 calc R U . . .
H48B H 0.793211 0.466343 0.213584 0.087 Uiso 1 1 calc R U . . .
H48C H 0.919924 0.379683 0.208829 0.087 Uiso 1 1 calc R U . . .
C49 C 0.7517(4) 0.6806(3) -0.12355(19) 0.0323(9) Uani 1 1 d . . . . .
C50 C 0.8301(4) 0.7288(3) -0.1491(2) 0.0391(10) Uani 1 1 d . . . . .
H50 H 0.860382 0.739217 -0.192779 0.047 Uiso 1 1 calc R U . . .
C51 C 0.8536(4) 0.7575(3) -0.0971(2) 0.0377(10) Uani 1 1 d . . . . .
H51 H 0.904481 0.791848 -0.098299 0.045 Uiso 1 1 calc R U . . .
C52 C 0.6892(4) 0.6428(3) -0.15789(18) 0.0343(9) Uani 1 1 d . . . . .
C53 C 0.5688(4) 0.6985(3) -0.15303(19) 0.0367(10) Uani 1 1 d . . . . .
C54 C 0.5107(4) 0.6648(3) -0.1864(2) 0.0419(10) Uani 1 1 d . . . . .
H54 H 0.429203 0.701188 -0.182247 0.050 Uiso 1 1 calc R U . . .
C55 C 0.5679(4) 0.5797(3) -0.2256(2) 0.0430(11) Uani 1 1 d . . . . .
C56 C 0.6865(4) 0.5279(3) -0.2306(2) 0.0402(10) Uani 1 1 d . . . . .
H56 H 0.727255 0.470641 -0.258260 0.048 Uiso 1 1 calc R U . . .
C57 C 0.7479(4) 0.5559(3) -0.19687(18) 0.0349(9) Uani 1 1 d . . . . .
C58 C 0.5034(4) 0.7934(3) -0.1126(2) 0.0461(11) Uani 1 1 d . . . . .
H58A H 0.430158 0.832328 -0.124936 0.069 Uiso 1 1 calc R U . . .
H58B H 0.552013 0.833768 -0.119124 0.069 Uiso 1 1 calc R U . . .
H58C H 0.485579 0.775847 -0.067585 0.069 Uiso 1 1 calc R U . . .
C59 C 0.5026(5) 0.5450(4) -0.2610(3) 0.0606(14) Uani 1 1 d . . . . .
H59A H 0.443185 0.525830 -0.230428 0.091 Uiso 1 1 calc R U . . .
H59B H 0.557735 0.486848 -0.288355 0.091 Uiso 1 1 calc R U . . .
H59C H 0.464320 0.599653 -0.287390 0.091 Uiso 1 1 calc R U . . .
C60 C 0.8753(4) 0.4931(3) -0.2008(2) 0.0440(11) Uani 1 1 d . . . . .
H60A H 0.883055 0.459765 -0.160132 0.066 Uiso 1 1 calc R U . . .
H60B H 0.920475 0.536577 -0.209978 0.066 Uiso 1 1 calc R U . . .
H60C H 0.905220 0.442275 -0.234957 0.066 Uiso 1 1 calc R U . . .
C61 C 0.4698(4) 0.8353(3) 0.09561(18) 0.0304(9) Uani 1 1 d . . . . .
C62 C 0.4919(4) 0.9152(3) 0.1147(2) 0.0414(10) Uani 1 1 d . . . . .
H62 H 0.436518 0.973896 0.138448 0.050 Uiso 1 1 calc R U . . .
C63 C 0.6098(4) 0.8907(3) 0.0921(2) 0.0412(11) Uani 1 1 d . . . . .
H63 H 0.651728 0.930345 0.097324 0.049 Uiso 1 1 calc R U . . .
C64 C 0.3554(4) 0.8257(3) 0.10581(19) 0.0328(9) Uani 1 1 d . . . . .
C65 C 0.3294(4) 0.7520(3) 0.14570(19) 0.0368(10) Uani 1 1 d . . . . .
C66 C 0.2192(4) 0.7473(3) 0.1547(2) 0.0409(10) Uani 1 1 d . . . . .
H66 H 0.201476 0.697037 0.181567 0.049 Uiso 1 1 calc R U . . .
C67 C 0.1354(4) 0.8127(3) 0.1261(2) 0.0419(11) Uani 1 1 d . . . . .
C68 C 0.1627(4) 0.8857(3) 0.0876(2) 0.0446(11) Uani 1 1 d . . . . .
H68 H 0.105295 0.932064 0.067987 0.054 Uiso 1 1 calc R U . . .
C69 C 0.2703(4) 0.8935(3) 0.0766(2) 0.0399(10) Uani 1 1 d . . . . .
C70 C 0.4171(5) 0.6773(4) 0.1775(2) 0.0514(12) Uani 1 1 d . . . . .
H70A H 0.470568 0.621982 0.147476 0.077 Uiso 1 1 calc R U . . .
H70B H 0.376245 0.650584 0.214862 0.077 Uiso 1 1 calc R U . . .
H70C H 0.462067 0.710246 0.190901 0.077 Uiso 1 1 calc R U . . .
C71 C 0.0183(4) 0.8046(4) 0.1346(3) 0.0601(14) Uani 1 1 d . . . . .
H71A H 0.014130 0.781579 0.094464 0.090 Uiso 1 1 calc R U . . .
H71B H -0.044459 0.870556 0.146873 0.090 Uiso 1 1 calc R U . . .
H71C H 0.009043 0.756205 0.168059 0.090 Uiso 1 1 calc R U . . .
C72 C 0.2954(5) 0.9748(3) 0.0332(3) 0.0564(13) Uani 1 1 d . . . . .
H72A H 0.234202 1.004517 0.009926 0.085 Uiso 1 1 calc R U . . .
H72B H 0.371825 0.945083 0.002795 0.085 Uiso 1 1 calc R U . . .
H72C H 0.296260 1.027073 0.058892 0.085 Uiso 1 1 calc R U . . .
B2 B 0.7858(4) 0.7440(3) 0.0258(2) 0.0374(11) Uani 1 1 d . U . . .
H2A H 0.835240 0.782036 0.029025 0.045 Uiso 1 1 calc R U . . .
Cl1 Cl 0.6178(2) 0.6764(2) 0.29191(10) 0.1210(7) Uani 1 1 d . U . . .
Cl2 Cl 0.7384(2) 0.8037(2) 0.22581(12) 0.1253(8) Uani 1 1 d . U . . .
C73 C 0.6759(8) 0.7215(7) 0.2210(4) 0.113(2) Uani 1 1 d . U . . .
H73A H 0.735515 0.663452 0.194084 0.135 Uiso 1 1 calc R U . . .
H73B H 0.612555 0.754518 0.198811 0.135 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.922(2) . ?
Cu1 O2 1.948(2) . ?
Cu1 N5 2.021(3) . ?
Cu1 N1 2.030(3) . ?
Cu1 N3 2.365(3) . ?
Cu1 Cu2 3.0073(4) . ?
Cu2 O2 1.908(2) . ?
Cu2 O2 1.908(2) 2_576 ?
Cu2 O1 1.925(2) . ?
Cu2 O1 1.925(2) 2_576 ?
O1 C10 1.415(4) . ?
O2 H2O 0.807(17) . ?
N1 C1 1.341(5) . ?
N1 N2 1.369(4) . ?
N2 C3 1.325(5) . ?
N2 B1 1.525(6) . ?
N3 C13 1.336(5) . ?
N3 N4 1.372(4) . ?
N4 C15 1.348(5) . ?
N4 B1 1.524(6) . ?
N5 C25 1.346(5) . ?
N5 N6 1.367(4) . ?
N6 C27 1.336(5) . ?
N6 B1 1.540(6) . ?
C1 C2 1.405(6) . ?
C1 C4 1.473(5) . ?
C2 C3 1.358(6) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.403(5) . ?
C4 C9 1.413(6) . ?
C5 C6 1.399(6) . ?
C5 C10 1.503(6) . ?
C6 C7 1.389(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.381(6) . ?
C7 C11 1.497(6) . ?
C8 C9 1.390(6) . ?
C8 H8 0.9500 . ?
C9 C12 1.509(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
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 1.397(6) . ?
C13 C16 1.495(5) . ?
C14 C15 1.366(6) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.394(6) . ?
C16 C21 1.404(5) . ?
C17 C18 1.396(6) . ?
C17 C22 1.509(5) . ?
C18 C19 1.385(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.385(6) . ?
C19 C23 1.511(6) . ?
C20 C21 1.379(6) . ?
C20 H20 0.9500 . ?
C21 C24 1.507(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.404(5) . ?
C25 C28 1.475(6) . ?
C26 C27 1.354(6) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C33 1.410(6) . ?
C28 C29 1.421(6) . ?
C29 C30 1.385(6) . ?
C29 C34 1.508(7) . ?
C30 C31 1.379(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.375(7) . ?
C31 C35 1.514(7) . ?
C32 C33 1.372(6) . ?
C32 H32 0.9500 . ?
C33 C36 1.514(6) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
B1 H1 1.0000 . ?
Cu3 O3 1.920(2) . ?
Cu3 O4 1.947(3) . ?
Cu3 N11 2.028(3) . ?
Cu3 N7 2.036(3) . ?
Cu3 N9 2.314(3) . ?
Cu3 Cu4 3.0021(4) . ?
Cu4 O4 1.903(3) . ?
Cu4 O4 1.903(3) 2_665 ?
Cu4 O3 1.918(3) . ?
Cu4 O3 1.918(3) 2_665 ?
O3 C46 1.418(5) . ?
O4 H4O 0.766(16) . ?
N7 C37 1.360(5) . ?
N7 N8 1.382(5) . ?
N8 C39 1.332(5) . ?
N8 B2 1.529(6) . ?
N9 C49 1.331(5) . ?
N9 N10 1.368(4) . ?
N10 C51 1.338(5) . ?
N10 B2 1.534(6) . ?
N11 C61 1.341(5) . ?
N11 N12 1.366(4) . ?
N12 C63 1.335(5) . ?
N12 B2 1.547(6) . ?
C37 C38 1.394(6) . ?
C37 C40 1.472(6) . ?
C38 C39 1.365(6) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C45 1.413(6) . ?
C40 C41 1.414(6) . ?
C41 C42 1.388(6) . ?
C41 C46 1.514(6) . ?
C42 C43 1.395(7) . ?
C42 H42 0.9500 . ?
C43 C44 1.386(7) . ?
C43 C47 1.507(7) . ?
C44 C45 1.384(7) . ?
C44 H44 0.9500 . ?
C45 C48 1.508(7) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.404(6) . ?
C49 C52 1.485(6) . ?
C50 C51 1.375(6) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 C57 1.403(5) . ?
C52 C53 1.412(6) . ?
C53 C54 1.389(6) . ?
C53 C58 1.509(6) . ?
C54 C55 1.386(6) . ?
C54 H54 0.9500 . ?
C55 C56 1.384(7) . ?
C55 C59 1.502(7) . ?
C56 C57 1.381(6) . ?
C56 H56 0.9500 . ?
C57 C60 1.508(6) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.403(5) . ?
C61 C64 1.476(6) . ?
C62 C63 1.365(6) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C64 C65 1.399(6) . ?
C64 C69 1.405(6) . ?
C65 C66 1.395(6) . ?
C65 C70 1.496(6) . ?
C66 C67 1.374(7) . ?
C66 H66 0.9500 . ?
C67 C68 1.382(7) . ?
C67 C71 1.505(6) . ?
C68 C69 1.377(7) . ?
C68 H68 0.9500 . ?
C69 C72 1.519(6) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
B2 H2A 1.0000 . ?
Cl1 C73 1.718(8) . ?
Cl2 C73 1.685(8) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?

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
O1 Cu1 O2 76.62(10) . . ?
O1 Cu1 N5 172.45(12) . . ?
O2 Cu1 N5 97.51(11) . . ?
O1 Cu1 N1 92.94(11) . . ?
O2 Cu1 N1 161.68(12) . . ?
N5 Cu1 N1 91.43(12) . . ?
O1 Cu1 N3 101.72(11) . . ?
O2 Cu1 N3 109.75(12) . . ?
N5 Cu1 N3 84.66(11) . . ?
N1 Cu1 N3 86.90(12) . . ?
O1 Cu1 Cu2 38.63(7) . . ?
O2 Cu1 Cu2 38.26(7) . . ?
N5 Cu1 Cu2 134.94(9) . . ?
N1 Cu1 Cu2 128.51(9) . . ?
N3 Cu1 Cu2 113.66(7) . . ?
O2 Cu2 O2 180.00(15) . 2_576 ?
O2 Cu2 O1 77.50(10) . . ?
O2 Cu2 O1 102.51(10) 2_576 . ?
O2 Cu2 O1 102.51(10) . 2_576 ?
O2 Cu2 O1 77.49(10) 2_576 2_576 ?
O1 Cu2 O1 180.00(13) . 2_576 ?
O2 Cu2 Cu1 39.22(7) . . ?
O2 Cu2 Cu1 140.78(7) 2_576 . ?
O1 Cu2 Cu1 38.55(7) . . ?
O1 Cu2 Cu1 141.45(7) 2_576 . ?
O2 Cu2 Cu1 140.78(7) . 2_576 ?
O2 Cu2 Cu1 39.22(7) 2_576 2_576 ?
O1 Cu2 Cu1 141.45(7) . 2_576 ?
O1 Cu2 Cu1 38.55(7) 2_576 2_576 ?
Cu1 Cu2 Cu1 180.0 . 2_576 ?
C10 O1 Cu1 125.0(2) . . ?
C10 O1 Cu2 132.2(2) . . ?
Cu1 O1 Cu2 102.82(11) . . ?
Cu2 O2 Cu1 102.52(12) . . ?
Cu2 O2 H2O 114.2(18) . . ?
Cu1 O2 H2O 108.5(17) . . ?
C1 N1 N2 106.8(3) . . ?
C1 N1 Cu1 135.6(2) . . ?
N2 N1 Cu1 117.3(2) . . ?
C3 N2 N1 109.7(3) . . ?
C3 N2 B1 128.4(3) . . ?
N1 N2 B1 121.3(3) . . ?
C13 N3 N4 105.8(3) . . ?
C13 N3 Cu1 142.0(3) . . ?
N4 N3 Cu1 112.0(2) . . ?
C15 N4 N3 109.5(3) . . ?
C15 N4 B1 131.0(3) . . ?
N3 N4 B1 119.4(3) . . ?
C25 N5 N6 106.9(3) . . ?
C25 N5 Cu1 136.0(3) . . ?
N6 N5 Cu1 117.0(2) . . ?
C27 N6 N5 109.3(3) . . ?
C27 N6 B1 128.9(3) . . ?
N5 N6 B1 121.8(3) . . ?
N1 C1 C2 108.6(3) . . ?
N1 C1 C4 126.2(3) . . ?
C2 C1 C4 125.2(4) . . ?
C3 C2 C1 105.8(4) . . ?
C3 C2 H2 127.1 . . ?
C1 C2 H2 127.1 . . ?
N2 C3 C2 109.1(4) . . ?
N2 C3 H3 125.5 . . ?
C2 C3 H3 125.5 . . ?
C5 C4 C9 119.6(4) . . ?
C5 C4 C1 120.5(4) . . ?
C9 C4 C1 119.3(3) . . ?
C6 C5 C4 118.9(4) . . ?
C6 C5 C10 119.6(4) . . ?
C4 C5 C10 121.5(3) . . ?
C7 C6 C5 122.1(4) . . ?
C7 C6 H6 119.0 . . ?
C5 C6 H6 119.0 . . ?
C8 C7 C6 117.9(4) . . ?
C8 C7 C11 120.8(4) . . ?
C6 C7 C11 121.3(4) . . ?
C7 C8 C9 122.5(4) . . ?
C7 C8 H8 118.8 . . ?
C9 C8 H8 118.8 . . ?
C8 C9 C4 118.8(4) . . ?
C8 C9 C12 118.3(4) . . ?
C4 C9 C12 122.8(4) . . ?
O1 C10 C5 112.0(3) . . ?
O1 C10 H10A 109.2 . . ?
C5 C10 H10A 109.2 . . ?
O1 C10 H10B 109.2 . . ?
C5 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N3 C13 C14 110.9(4) . . ?
N3 C13 C16 121.0(3) . . ?
C14 C13 C16 127.8(4) . . ?
C15 C14 C13 104.7(4) . . ?
C15 C14 H14 127.6 . . ?
C13 C14 H14 127.6 . . ?
N4 C15 C14 109.0(4) . . ?
N4 C15 H15 125.5 . . ?
C14 C15 H15 125.5 . . ?
C17 C16 C21 120.1(4) . . ?
C17 C16 C13 118.8(3) . . ?
C21 C16 C13 121.0(3) . . ?
C16 C17 C18 118.7(3) . . ?
C16 C17 C22 122.0(4) . . ?
C18 C17 C22 119.3(4) . . ?
C19 C18 C17 121.8(4) . . ?
C19 C18 H18 119.1 . . ?
C17 C18 H18 119.1 . . ?
C20 C19 C18 118.3(4) . . ?
C20 C19 C23 121.2(4) . . ?
C18 C19 C23 120.5(4) . . ?
C21 C20 C19 121.8(4) . . ?
C21 C20 H20 119.1 . . ?
C19 C20 H20 119.1 . . ?
C20 C21 C16 119.3(4) . . ?
C20 C21 C24 120.2(4) . . ?
C16 C21 C24 120.6(4) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N5 C25 C26 108.7(4) . . ?
N5 C25 C28 123.7(3) . . ?
C26 C25 C28 127.6(4) . . ?
C27 C26 C25 105.8(4) . . ?
C27 C26 H26 127.1 . . ?
C25 C26 H26 127.1 . . ?
N6 C27 C26 109.3(3) . . ?
N6 C27 H27 125.3 . . ?
C26 C27 H27 125.3 . . ?
C33 C28 C29 118.5(4) . . ?
C33 C28 C25 120.2(4) . . ?
C29 C28 C25 121.3(4) . . ?
C30 C29 C28 119.0(4) . . ?
C30 C29 C34 120.4(4) . . ?
C28 C29 C34 120.6(4) . . ?
C31 C30 C29 122.4(4) . . ?
C31 C30 H30 118.8 . . ?
C29 C30 H30 118.8 . . ?
C32 C31 C30 117.8(4) . . ?
C32 C31 C35 120.6(5) . . ?
C30 C31 C35 121.6(5) . . ?
C33 C32 C31 122.9(5) . . ?
C33 C32 H32 118.6 . . ?
C31 C32 H32 118.6 . . ?
C32 C33 C28 119.5(4) . . ?
C32 C33 C36 119.0(4) . . ?
C28 C33 C36 121.5(4) . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C35 H35A 109.5 . . ?
C31 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C31 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N4 B1 N2 109.5(3) . . ?
N4 B1 N6 109.1(3) . . ?
N2 B1 N6 109.6(3) . . ?
N4 B1 H1 109.6 . . ?
N2 B1 H1 109.6 . . ?
N6 B1 H1 109.6 . . ?
O3 Cu3 O4 76.44(11) . . ?
O3 Cu3 N11 170.53(12) . . ?
O4 Cu3 N11 97.66(12) . . ?
O3 Cu3 N7 91.96(12) . . ?
O4 Cu3 N7 160.73(13) . . ?
N11 Cu3 N7 91.63(12) . . ?
O3 Cu3 N9 103.83(11) . . ?
O4 Cu3 N9 109.68(12) . . ?
N11 Cu3 N9 85.06(12) . . ?
N7 Cu3 N9 87.85(13) . . ?
O3 Cu3 Cu4 38.52(8) . . ?
O4 Cu3 Cu4 38.24(8) . . ?
N11 Cu3 Cu4 134.47(9) . . ?
N7 Cu3 Cu4 127.23(9) . . ?
N9 Cu3 Cu4 115.33(8) . . ?
O4 Cu4 O4 180.0 . 2_665 ?
O4 Cu4 O3 77.50(11) . . ?
O4 Cu4 O3 102.50(11) 2_665 . ?
O4 Cu4 O3 102.50(11) . 2_665 ?
O4 Cu4 O3 77.50(11) 2_665 2_665 ?
O3 Cu4 O3 180.0 . 2_665 ?
O4 Cu4 Cu3 39.28(8) . . ?
O4 Cu4 Cu3 140.72(8) 2_665 . ?
O3 Cu4 Cu3 38.55(7) . . ?
O3 Cu4 Cu3 141.45(7) 2_665 . ?
O4 Cu4 Cu3 140.72(8) . 2_665 ?
O4 Cu4 Cu3 39.28(8) 2_665 2_665 ?
O3 Cu4 Cu3 141.45(7) . 2_665 ?
O3 Cu4 Cu3 38.55(7) 2_665 2_665 ?
Cu3 Cu4 Cu3 180.0 . 2_665 ?
C46 O3 Cu4 131.5(2) . . ?
C46 O3 Cu3 125.5(2) . . ?
Cu4 O3 Cu3 102.92(12) . . ?
Cu4 O4 Cu3 102.48(13) . . ?
Cu4 O4 H4O 119(2) . . ?
Cu3 O4 H4O 115.7(19) . . ?
C37 N7 N8 106.1(3) . . ?
C37 N7 Cu3 137.2(3) . . ?
N8 N7 Cu3 116.2(2) . . ?
C39 N8 N7 109.3(3) . . ?
C39 N8 B2 128.4(4) . . ?
N7 N8 B2 122.1(3) . . ?
C49 N9 N10 106.2(3) . . ?
C49 N9 Cu3 141.2(3) . . ?
N10 N9 Cu3 112.6(2) . . ?
C51 N10 N9 110.3(3) . . ?
C51 N10 B2 129.3(4) . . ?
N9 N10 B2 120.3(3) . . ?
C61 N11 N12 106.7(3) . . ?
C61 N11 Cu3 136.2(3) . . ?
N12 N11 Cu3 116.8(2) . . ?
C63 N12 N11 109.7(3) . . ?
C63 N12 B2 128.5(3) . . ?
N11 N12 B2 121.7(3) . . ?
N7 C37 C38 109.3(4) . . ?
N7 C37 C40 125.5(4) . . ?
C38 C37 C40 125.1(4) . . ?
C39 C38 C37 105.7(4) . . ?
C39 C38 H38 127.1 . . ?
C37 C38 H38 127.1 . . ?
N8 C39 C38 109.6(4) . . ?
N8 C39 H39 125.2 . . ?
C38 C39 H39 125.2 . . ?
C45 C40 C41 119.2(4) . . ?
C45 C40 C37 119.0(4) . . ?
C41 C40 C37 121.2(4) . . ?
C42 C41 C40 119.4(4) . . ?
C42 C41 C46 119.6(4) . . ?
C40 C41 C46 121.0(4) . . ?
C41 C42 C43 121.5(4) . . ?
C41 C42 H42 119.3 . . ?
C43 C42 H42 119.3 . . ?
C44 C43 C42 118.3(4) . . ?
C44 C43 C47 120.4(5) . . ?
C42 C43 C47 121.2(5) . . ?
C45 C44 C43 122.1(4) . . ?
C45 C44 H44 118.9 . . ?
C43 C44 H44 118.9 . . ?
C44 C45 C40 119.2(4) . . ?
C44 C45 C48 118.4(4) . . ?
C40 C45 C48 122.4(4) . . ?
O3 C46 C41 111.4(3) . . ?
O3 C46 H46A 109.3 . . ?
C41 C46 H46A 109.3 . . ?
O3 C46 H46B 109.3 . . ?
C41 C46 H46B 109.3 . . ?
H46A C46 H46B 108.0 . . ?
C43 C47 H47A 109.5 . . ?
C43 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C43 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N9 C49 C50 110.3(4) . . ?
N9 C49 C52 121.5(4) . . ?
C50 C49 C52 128.0(4) . . ?
C51 C50 C49 105.0(4) . . ?
C51 C50 H50 127.5 . . ?
C49 C50 H50 127.5 . . ?
N10 C51 C50 108.3(4) . . ?
N10 C51 H51 125.9 . . ?
C50 C51 H51 125.9 . . ?
C57 C52 C53 119.7(4) . . ?
C57 C52 C49 121.6(4) . . ?
C53 C52 C49 118.7(3) . . ?
C54 C53 C52 118.9(4) . . ?
C54 C53 C58 120.0(4) . . ?
C52 C53 C58 121.1(4) . . ?
C55 C54 C53 122.1(4) . . ?
C55 C54 H54 119.0 . . ?
C53 C54 H54 119.0 . . ?
C56 C55 C54 117.7(4) . . ?
C56 C55 C59 121.4(4) . . ?
C54 C55 C59 120.8(4) . . ?
C55 C56 C57 122.8(4) . . ?
C55 C56 H56 118.6 . . ?
C57 C56 H56 118.6 . . ?
C56 C57 C52 118.9(4) . . ?
C56 C57 C60 120.6(4) . . ?
C52 C57 C60 120.5(4) . . ?
C53 C58 H58A 109.5 . . ?
C53 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C53 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C55 C59 H59A 109.5 . . ?
C55 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C55 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N11 C61 C62 109.2(4) . . ?
N11 C61 C64 123.0(3) . . ?
C62 C61 C64 127.7(3) . . ?
C63 C62 C61 105.5(3) . . ?
C63 C62 H62 127.3 . . ?
C61 C62 H62 127.3 . . ?
N12 C63 C62 108.9(4) . . ?
N12 C63 H63 125.6 . . ?
C62 C63 H63 125.6 . . ?
C65 C64 C69 119.6(4) . . ?
C65 C64 C61 120.9(4) . . ?
C69 C64 C61 119.5(4) . . ?
C66 C65 C64 118.6(4) . . ?
C66 C65 C70 119.6(4) . . ?
C64 C65 C70 121.8(4) . . ?
C67 C66 C65 122.4(4) . . ?
C67 C66 H66 118.8 . . ?
C65 C66 H66 118.8 . . ?
C66 C67 C68 117.8(4) . . ?
C66 C67 C71 121.8(5) . . ?
C68 C67 C71 120.4(5) . . ?
C69 C68 C67 122.3(4) . . ?
C69 C68 H68 118.8 . . ?
C67 C68 H68 118.8 . . ?
C68 C69 C64 119.2(4) . . ?
C68 C69 C72 119.8(4) . . ?
C64 C69 C72 121.0(4) . . ?
C65 C70 H70A 109.5 . . ?
C65 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C65 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C67 C71 H71A 109.5 . . ?
C67 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C67 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N8 B2 N10 109.3(3) . . ?
N8 B2 N12 107.6(4) . . ?
N10 B2 N12 109.4(4) . . ?
N8 B2 H2A 110.2 . . ?
N10 B2 H2A 110.2 . . ?
N12 B2 H2A 110.2 . . ?
Cl2 C73 Cl1 116.5(5) . . ?
Cl2 C73 H73A 108.2 . . ?
Cl1 C73 H73A 108.2 . . ?
Cl2 C73 H73B 108.2 . . ?
Cl1 C73 H73B 108.2 . . ?
H73A C73 H73B 107.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N1 N2 C3 0.8(4) . . . . ?
Cu1 N1 N2 C3 -173.8(3) . . . . ?
C1 N1 N2 B1 172.9(3) . . . . ?
Cu1 N1 N2 B1 -1.8(4) . . . . ?
C13 N3 N4 C15 -0.9(4) . . . . ?
Cu1 N3 N4 C15 175.6(2) . . . . ?
C13 N3 N4 B1 177.8(3) . . . . ?
Cu1 N3 N4 B1 -5.6(4) . . . . ?
C25 N5 N6 C27 0.5(4) . . . . ?
Cu1 N5 N6 C27 177.5(3) . . . . ?
C25 N5 N6 B1 -176.9(3) . . . . ?
Cu1 N5 N6 B1 0.1(4) . . . . ?
N2 N1 C1 C2 -1.0(4) . . . . ?
Cu1 N1 C1 C2 172.2(3) . . . . ?
N2 N1 C1 C4 -178.1(4) . . . . ?
Cu1 N1 C1 C4 -4.9(6) . . . . ?
N1 C1 C2 C3 0.8(5) . . . . ?
C4 C1 C2 C3 178.0(4) . . . . ?
N1 N2 C3 C2 -0.4(5) . . . . ?
B1 N2 C3 C2 -171.7(4) . . . . ?
C1 C2 C3 N2 -0.2(5) . . . . ?
N1 C1 C4 C5 53.3(6) . . . . ?
C2 C1 C4 C5 -123.4(4) . . . . ?
N1 C1 C4 C9 -135.1(4) . . . . ?
C2 C1 C4 C9 48.2(6) . . . . ?
C9 C4 C5 C6 -4.1(5) . . . . ?
C1 C4 C5 C6 167.4(4) . . . . ?
C9 C4 C5 C10 174.7(3) . . . . ?
C1 C4 C5 C10 -13.8(5) . . . . ?
C4 C5 C6 C7 -0.2(6) . . . . ?
C10 C5 C6 C7 -179.1(4) . . . . ?
C5 C6 C7 C8 3.4(6) . . . . ?
C5 C6 C7 C11 -177.6(4) . . . . ?
C6 C7 C8 C9 -2.2(6) . . . . ?
C11 C7 C8 C9 178.7(4) . . . . ?
C7 C8 C9 C4 -2.1(6) . . . . ?
C7 C8 C9 C12 177.8(4) . . . . ?
C5 C4 C9 C8 5.2(6) . . . . ?
C1 C4 C9 C8 -166.4(4) . . . . ?
C5 C4 C9 C12 -174.6(4) . . . . ?
C1 C4 C9 C12 13.8(6) . . . . ?
Cu1 O1 C10 C5 85.7(4) . . . . ?
Cu2 O1 C10 C5 -94.6(4) . . . . ?
C6 C5 C10 O1 108.9(4) . . . . ?
C4 C5 C10 O1 -69.9(5) . . . . ?
N4 N3 C13 C14 1.1(4) . . . . ?
Cu1 N3 C13 C14 -173.8(3) . . . . ?
N4 N3 C13 C16 -173.6(3) . . . . ?
Cu1 N3 C13 C16 11.5(6) . . . . ?
N3 C13 C14 C15 -0.8(5) . . . . ?
C16 C13 C14 C15 173.5(4) . . . . ?
N3 N4 C15 C14 0.5(5) . . . . ?
B1 N4 C15 C14 -178.1(4) . . . . ?
C13 C14 C15 N4 0.2(5) . . . . ?
N3 C13 C16 C17 65.6(5) . . . . ?
C14 C13 C16 C17 -108.1(5) . . . . ?
N3 C13 C16 C21 -117.1(4) . . . . ?
C14 C13 C16 C21 69.2(5) . . . . ?
C21 C16 C17 C18 -0.7(6) . . . . ?
C13 C16 C17 C18 176.6(4) . . . . ?
C21 C16 C17 C22 -179.7(4) . . . . ?
C13 C16 C17 C22 -2.4(6) . . . . ?
C16 C17 C18 C19 -0.5(6) . . . . ?
C22 C17 C18 C19 178.5(4) . . . . ?
C17 C18 C19 C20 0.6(6) . . . . ?
C17 C18 C19 C23 179.9(4) . . . . ?
C18 C19 C20 C21 0.6(7) . . . . ?
C23 C19 C20 C21 -178.7(4) . . . . ?
C19 C20 C21 C16 -1.9(6) . . . . ?
C19 C20 C21 C24 177.9(4) . . . . ?
C17 C16 C21 C20 1.9(6) . . . . ?
C13 C16 C21 C20 -175.4(4) . . . . ?
C17 C16 C21 C24 -177.9(4) . . . . ?
C13 C16 C21 C24 4.9(6) . . . . ?
N6 N5 C25 C26 0.2(4) . . . . ?
Cu1 N5 C25 C26 -176.0(3) . . . . ?
N6 N5 C25 C28 179.7(4) . . . . ?
Cu1 N5 C25 C28 3.6(6) . . . . ?
N5 C25 C26 C27 -0.8(5) . . . . ?
C28 C25 C26 C27 179.7(4) . . . . ?
N5 N6 C27 C26 -1.0(5) . . . . ?
B1 N6 C27 C26 176.2(4) . . . . ?
C25 C26 C27 N6 1.1(5) . . . . ?
N5 C25 C28 C33 -119.9(4) . . . . ?
C26 C25 C28 C33 59.5(6) . . . . ?
N5 C25 C28 C29 61.8(5) . . . . ?
C26 C25 C28 C29 -118.8(5) . . . . ?
C33 C28 C29 C30 -0.2(5) . . . . ?
C25 C28 C29 C30 178.2(3) . . . . ?
C33 C28 C29 C34 177.8(4) . . . . ?
C25 C28 C29 C34 -3.9(5) . . . . ?
C28 C29 C30 C31 1.1(6) . . . . ?
C34 C29 C30 C31 -176.8(4) . . . . ?
C29 C30 C31 C32 -0.7(6) . . . . ?
C29 C30 C31 C35 -179.8(4) . . . . ?
C30 C31 C32 C33 -0.7(6) . . . . ?
C35 C31 C32 C33 178.4(4) . . . . ?
C31 C32 C33 C28 1.7(6) . . . . ?
C31 C32 C33 C36 -179.4(4) . . . . ?
C29 C28 C33 C32 -1.2(5) . . . . ?
C25 C28 C33 C32 -179.5(3) . . . . ?
C29 C28 C33 C36 179.9(4) . . . . ?
C25 C28 C33 C36 1.6(6) . . . . ?
C15 N4 B1 N2 -117.3(4) . . . . ?
N3 N4 B1 N2 64.3(4) . . . . ?
C15 N4 B1 N6 122.8(4) . . . . ?
N3 N4 B1 N6 -55.7(4) . . . . ?
C3 N2 B1 N4 105.9(4) . . . . ?
N1 N2 B1 N4 -64.6(4) . . . . ?
C3 N2 B1 N6 -134.6(4) . . . . ?
N1 N2 B1 N6 55.0(5) . . . . ?
C27 N6 B1 N4 -111.4(4) . . . . ?
N5 N6 B1 N4 65.5(4) . . . . ?
C27 N6 B1 N2 128.8(4) . . . . ?
N5 N6 B1 N2 -54.3(5) . . . . ?
C37 N7 N8 C39 0.5(4) . . . . ?
Cu3 N7 N8 C39 -173.0(3) . . . . ?
C37 N7 N8 B2 174.9(4) . . . . ?
Cu3 N7 N8 B2 1.3(5) . . . . ?
C49 N9 N10 C51 -1.1(4) . . . . ?
Cu3 N9 N10 C51 179.0(2) . . . . ?
C49 N9 N10 B2 178.7(3) . . . . ?
Cu3 N9 N10 B2 -1.2(4) . . . . ?
C61 N11 N12 C63 0.7(4) . . . . ?
Cu3 N11 N12 C63 -173.6(3) . . . . ?
C61 N11 N12 B2 -177.7(4) . . . . ?
Cu3 N11 N12 B2 8.0(5) . . . . ?
N8 N7 C37 C38 -0.4(4) . . . . ?
Cu3 N7 C37 C38 171.1(3) . . . . ?
N8 N7 C37 C40 -176.7(4) . . . . ?
Cu3 N7 C37 C40 -5.3(6) . . . . ?
N7 C37 C38 C39 0.1(5) . . . . ?
C40 C37 C38 C39 176.5(4) . . . . ?
N7 N8 C39 C38 -0.4(5) . . . . ?
B2 N8 C39 C38 -174.4(4) . . . . ?
C37 C38 C39 N8 0.2(5) . . . . ?
N7 C37 C40 C45 -137.3(4) . . . . ?
C38 C37 C40 C45 46.9(6) . . . . ?
N7 C37 C40 C41 52.0(6) . . . . ?
C38 C37 C40 C41 -123.8(5) . . . . ?
C45 C40 C41 C42 -4.9(6) . . . . ?
C37 C40 C41 C42 165.8(4) . . . . ?
C45 C40 C41 C46 175.9(4) . . . . ?
C37 C40 C41 C46 -13.4(6) . . . . ?
C40 C41 C42 C43 -0.1(6) . . . . ?
C46 C41 C42 C43 179.1(4) . . . . ?
C41 C42 C43 C44 4.4(7) . . . . ?
C41 C42 C43 C47 -176.8(5) . . . . ?
C42 C43 C44 C45 -3.8(7) . . . . ?
C47 C43 C44 C45 177.4(5) . . . . ?
C43 C44 C45 C40 -1.1(7) . . . . ?
C43 C44 C45 C48 178.0(4) . . . . ?
C41 C40 C45 C44 5.5(6) . . . . ?
C37 C40 C45 C44 -165.4(4) . . . . ?
C41 C40 C45 C48 -173.6(4) . . . . ?
C37 C40 C45 C48 15.5(6) . . . . ?
Cu4 O3 C46 C41 -95.5(4) . . . . ?
Cu3 O3 C46 C41 88.7(4) . . . . ?
C42 C41 C46 O3 111.2(4) . . . . ?
C40 C41 C46 O3 -69.6(5) . . . . ?
N10 N9 C49 C50 0.9(4) . . . . ?
Cu3 N9 C49 C50 -179.3(3) . . . . ?
N10 N9 C49 C52 -174.0(3) . . . . ?
Cu3 N9 C49 C52 5.9(6) . . . . ?
N9 C49 C50 C51 -0.3(5) . . . . ?
C52 C49 C50 C51 174.0(4) . . . . ?
N9 N10 C51 C50 0.9(4) . . . . ?
B2 N10 C51 C50 -178.8(4) . . . . ?
C49 C50 C51 N10 -0.4(5) . . . . ?
N9 C49 C52 C57 -113.1(4) . . . . ?
C50 C49 C52 C57 73.1(6) . . . . ?
N9 C49 C52 C53 69.7(5) . . . . ?
C50 C49 C52 C53 -104.2(5) . . . . ?
C57 C52 C53 C54 1.0(6) . . . . ?
C49 C52 C53 C54 178.3(4) . . . . ?
C57 C52 C53 C58 -178.8(4) . . . . ?
C49 C52 C53 C58 -1.5(6) . . . . ?
C52 C53 C54 C55 -1.8(6) . . . . ?
C58 C53 C54 C55 178.0(4) . . . . ?
C53 C54 C55 C56 0.3(7) . . . . ?
C53 C54 C55 C59 179.9(4) . . . . ?
C54 C55 C56 C57 1.9(7) . . . . ?
C59 C55 C56 C57 -177.6(4) . . . . ?
C55 C56 C57 C52 -2.6(6) . . . . ?
C55 C56 C57 C60 176.2(4) . . . . ?
C53 C52 C57 C56 1.1(6) . . . . ?
C49 C52 C57 C56 -176.1(4) . . . . ?
C53 C52 C57 C60 -177.7(4) . . . . ?
C49 C52 C57 C60 5.0(6) . . . . ?
N12 N11 C61 C62 -0.8(4) . . . . ?
Cu3 N11 C61 C62 171.8(3) . . . . ?
N12 N11 C61 C64 177.5(4) . . . . ?
Cu3 N11 C61 C64 -9.8(6) . . . . ?
N11 C61 C62 C63 0.6(5) . . . . ?
C64 C61 C62 C63 -177.6(4) . . . . ?
N11 N12 C63 C62 -0.3(5) . . . . ?
B2 N12 C63 C62 177.9(4) . . . . ?
C61 C62 C63 N12 -0.2(5) . . . . ?
N11 C61 C64 C65 68.7(5) . . . . ?
C62 C61 C64 C65 -113.3(5) . . . . ?
N11 C61 C64 C69 -113.3(4) . . . . ?
C62 C61 C64 C69 64.7(6) . . . . ?
C69 C64 C65 C66 0.8(5) . . . . ?
C61 C64 C65 C66 178.8(3) . . . . ?
C69 C64 C65 C70 179.4(4) . . . . ?
C61 C64 C65 C70 -2.6(6) . . . . ?
C64 C65 C66 C67 -0.4(6) . . . . ?
C70 C65 C66 C67 -179.0(4) . . . . ?
C65 C66 C67 C68 -0.4(6) . . . . ?
C65 C66 C67 C71 178.0(4) . . . . ?
C66 C67 C68 C69 0.9(6) . . . . ?
C71 C67 C68 C69 -177.6(4) . . . . ?
C67 C68 C69 C64 -0.5(6) . . . . ?
C67 C68 C69 C72 179.4(4) . . . . ?
C65 C64 C69 C68 -0.4(6) . . . . ?
C61 C64 C69 C68 -178.4(4) . . . . ?
C65 C64 C69 C72 179.8(4) . . . . ?
C61 C64 C69 C72 1.8(6) . . . . ?
C39 N8 B2 N10 108.9(5) . . . . ?
N7 N8 B2 N10 -64.3(5) . . . . ?
C39 N8 B2 N12 -132.4(4) . . . . ?
N7 N8 B2 N12 54.3(5) . . . . ?
C51 N10 B2 N8 -120.3(4) . . . . ?
N9 N10 B2 N8 60.0(5) . . . . ?
C51 N10 B2 N12 122.2(4) . . . . ?
N9 N10 B2 N12 -57.6(4) . . . . ?
C63 N12 B2 N8 121.4(4) . . . . ?
N11 N12 B2 N8 -60.5(5) . . . . ?
C63 N12 B2 N10 -120.0(4) . . . . ?
N11 N12 B2 N10 58.1(5) . . . . ?

_refine_diff_density_max         1.050
_refine_diff_density_min         -0.749
_refine_diff_density_rms         0.084


#==============================================================================0
# start Validation Reply Form

_vrf_PLAT420_2a                  
;
PROBLEM:
Alert level B
PLAT420_ALERT_2_B D-H Without Acceptor       O2       --H2O    .   Please Check  
RESPONSE: 
The hydroxyl group that gives rise to this alert interacts intramolecularly 
in the cavity in which it is confined with a mesityl group of the ligand 
Tp(Mes)3 via a O-H ... pi contact.
;
####################################################################### 
# 
# 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_3a
_database_code_depnum_ccdc_archive 'CCDC 1998370'
loop_
_audit_author_name
_audit_author_address
'Eleuterio Alvarez'
; Spanish National Research Council (CSIC) 
Spain
;
_audit_update_record             
;
2020-04-21 deposited with the CCDC.	2020-09-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H54 B Cu N8, 2(C H2 Cl2)'
_chemical_formula_sum            'C50 H58 B Cl4 Cu N8'
_chemical_formula_weight         987.19

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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                   12.5272(3)
_cell_length_b                   12.1231(3)
_cell_length_c                   33.9287(8)
_cell_angle_alpha                90
_cell_angle_beta                 96.7580(10)
_cell_angle_gamma                90
_cell_volume                     5116.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    7208
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      26.74

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_F_000             2064
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.677
_shelx_estimated_absorpt_T_min   0.823
_shelx_estimated_absorpt_T_max   0.876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.610
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   
;
program SADABS, Bruker (2001).
;
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
;
 Bruker-Nonius X8kappa APEX II CCD area detector
;
_diffrn_measurement_method       'phi and omega scans with narrow frames'
_diffrn_detector_area_resol_mean 8.26
_diffrn_reflns_number            51414
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         1.637
_diffrn_reflns_theta_max         25.248
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             9226
_reflns_number_gt                7427
_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.1117P)²+3.1554P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9226
_refine_ls_number_parameters     607
_refine_ls_number_restraints     82
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0548
_refine_ls_wR_factor_ref         0.1740
_refine_ls_wR_factor_gt          0.1642
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.111
_refine_ls_shift/su_max          0.063
_refine_ls_shift/su_mean         0.002

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 0.74699(3) 0.71489(3) 0.13981(2) 0.03515(14) Uani 1 1 d . . . . .
N1 N 0.89756(18) 0.6907(2) 0.17012(7) 0.0352(5) Uani 1 1 d . . . . .
N2 N 0.9253(2) 0.7630(2) 0.20018(7) 0.0391(6) Uani 1 1 d . . . . .
N3 N 0.78767(18) 0.8816(2) 0.13360(7) 0.0341(5) Uani 1 1 d . . . . .
N4 N 0.83036(19) 0.9295(2) 0.16843(7) 0.0389(6) Uani 1 1 d . . . . .
N5 N 0.68058(19) 0.7469(2) 0.19226(7) 0.0369(6) Uani 1 1 d . . . . .
N6 N 0.74091(19) 0.8163(2) 0.21773(7) 0.0386(6) Uani 1 1 d . . . . .
N7 N 0.72237(17) 0.5428(2) 0.07928(7) 0.0321(5) Uani 1 1 d D . . . .
H7N H 0.7926(15) 0.533(3) 0.0813(9) 0.038 Uiso 1 1 d D U . . .
N8 N 0.67282(18) 0.6173(2) 0.10084(7) 0.0344(5) Uani 1 1 d . . . . .
C1 C 0.9811(2) 0.6220(3) 0.16902(8) 0.0359(6) Uani 1 1 d . . . . .
C2 C 1.0631(2) 0.6499(3) 0.19896(9) 0.0473(8) Uani 1 1 d . . . . .
H2 H 1.130737 0.614578 0.205006 0.057 Uiso 1 1 d R U . . .
C3 C 1.0247(3) 0.7396(3) 0.21776(9) 0.0481(8) Uani 1 1 d . . . . .
H3 H 1.061974 0.778377 0.239502 0.058 Uiso 1 1 d R U . . .
C4 C 0.9792(2) 0.5389(2) 0.13702(8) 0.0320(6) Uani 1 1 d . . . . .
C5 C 0.9903(2) 0.5741(2) 0.09804(8) 0.0317(6) Uani 1 1 d . . . . .
C6 C 0.9909(2) 0.4963(2) 0.06809(8) 0.0344(6) Uani 1 1 d . . . . .
H6 H 0.998683 0.520337 0.041936 0.041 Uiso 1 1 d R U . . .
C7 C 0.9803(2) 0.3841(3) 0.07518(9) 0.0362(6) Uani 1 1 d . . . . .
C8 C 0.9678(2) 0.3515(3) 0.11346(10) 0.0405(7) Uani 1 1 d . . . . .
H8 H 0.959410 0.275222 0.118725 0.049 Uiso 1 1 d R U . . .
C9 C 0.9670(2) 0.4260(3) 0.14445(9) 0.0386(7) Uani 1 1 d . . . . .
C10 C 0.9991(3) 0.6946(3) 0.08859(10) 0.0456(8) Uani 1 1 d . . . . .
H10A H 1.027447 0.703069 0.063047 0.068 Uiso 1 1 d R U . . .
H10B H 1.047606 0.730621 0.109456 0.068 Uiso 1 1 d R U . . .
H10C H 0.927789 0.728772 0.087093 0.068 Uiso 1 1 d R U . . .
C11 C 0.9820(3) 0.3008(3) 0.04232(11) 0.0503(8) Uani 1 1 d . . . . .
H11A H 1.025428 0.237114 0.052112 0.075 Uiso 1 1 d R U . . .
H11B H 1.013299 0.334509 0.020058 0.075 Uiso 1 1 d R U . . .
H11C H 0.908464 0.276726 0.033419 0.075 Uiso 1 1 d R U . . .
C12 C 0.9517(4) 0.3858(3) 0.18567(11) 0.0609(10) Uani 1 1 d . . . . .
H12A H 0.902599 0.435529 0.197486 0.091 Uiso 1 1 d R U . . .
H12B H 1.021247 0.384528 0.202230 0.091 Uiso 1 1 d R U . . .
H12C H 0.921224 0.311218 0.183970 0.091 Uiso 1 1 d R U . . .
C13 C 0.7880(2) 0.9585(2) 0.10564(9) 0.0361(6) Uani 1 1 d . . . . .
C14 C 0.8302(3) 1.0575(3) 0.12228(11) 0.0505(8) Uani 1 1 d . . . . .
H14 H 0.839196 1.125349 0.109049 0.061 Uiso 1 1 d R U . . .
C15 C 0.8558(3) 1.0348(3) 0.16170(11) 0.0480(8) Uani 1 1 d . . . . .
H15 H 0.886537 1.085360 0.181203 0.058 Uiso 1 1 d R U . . .
C16 C 0.7542(2) 0.9313(2) 0.06322(9) 0.0352(6) Uani 1 1 d . . . . .
C17 C 0.6471(2) 0.9055(3) 0.04992(10) 0.0405(7) Uani 1 1 d . . . . .
C18 C 0.6201(3) 0.8772(3) 0.00989(10) 0.0472(8) Uani 1 1 d . . . . .
H18 H 0.547506 0.859536 0.000679 0.057 Uiso 1 1 d R U . . .
C19 C 0.6960(3) 0.8742(3) -0.01655(10) 0.0470(8) Uani 1 1 d . . . . .
C20 C 0.8010(3) 0.9009(3) -0.00283(10) 0.0450(8) Uani 1 1 d . . . . .
H20 H 0.853618 0.899515 -0.020813 0.054 Uiso 1 1 d R U . . .
C21 C 0.8318(2) 0.9295(2) 0.03637(9) 0.0392(7) Uani 1 1 d . . . . .
C22 C 0.5613(3) 0.9093(3) 0.07740(11) 0.0516(8) Uani 1 1 d . . . . .
H22A H 0.580790 0.859631 0.099886 0.077 Uiso 1 1 d R U . . .
H22B H 0.492563 0.885985 0.063042 0.077 Uiso 1 1 d R U . . .
H22C H 0.554760 0.984772 0.087165 0.077 Uiso 1 1 d R U . . .
C23 C 0.6652(4) 0.8442(4) -0.05967(11) 0.0651(10) Uani 1 1 d . . . . .
H23A H 0.601704 0.796375 -0.062042 0.098 Uiso 1 1 d R U . . .
H23B H 0.725051 0.805333 -0.069689 0.098 Uiso 1 1 d R U . . .
H23C H 0.648908 0.911553 -0.075207 0.098 Uiso 1 1 d R U . . .
C24 C 0.9478(2) 0.9582(3) 0.04920(11) 0.0481(8) Uani 1 1 d . . . . .
H24A H 0.993685 0.920737 0.031911 0.072 Uiso 1 1 d R U . . .
H24B H 0.967459 0.934278 0.076694 0.072 Uiso 1 1 d R U . . .
H24C H 0.957531 1.038118 0.047368 0.072 Uiso 1 1 d R U . . .
C25 C 0.5932(2) 0.7214(3) 0.20953(9) 0.0400(7) Uani 1 1 d . . . . .
C26 C 0.5974(3) 0.7745(3) 0.24627(10) 0.0526(9) Uani 1 1 d . . . . .
H26 H 0.545839 0.770454 0.264645 0.063 Uiso 1 1 d R U . . .
C27 C 0.6912(3) 0.8334(3) 0.25027(9) 0.0488(8) Uani 1 1 d . . . . .
H27 H 0.716895 0.878677 0.272224 0.059 Uiso 1 1 d R U . . .
C28 C 0.5118(2) 0.6423(3) 0.19009(8) 0.0406(7) Uani 1 1 d . . . . .
C29 C 0.5375(3) 0.5313(3) 0.18648(10) 0.0461(8) Uani 1 1 d . . . . .
C30 C 0.4595(3) 0.4586(3) 0.16860(10) 0.0535(9) Uani 1 1 d . . . . .
H30 H 0.477349 0.383052 0.165950 0.064 Uiso 1 1 d R U . . .
C31 C 0.3566(3) 0.4944(3) 0.15461(9) 0.0515(9) Uani 1 1 d . . . . .
C32 C 0.3336(3) 0.6050(4) 0.15849(10) 0.0534(9) Uani 1 1 d . . . . .
H32 H 0.263793 0.630758 0.148798 0.064 Uiso 1 1 d R U . . .
C33 C 0.4084(3) 0.6802(3) 0.17597(9) 0.0472(8) Uani 1 1 d . . . . .
C34 C 0.6481(3) 0.4866(4) 0.20073(15) 0.0705(12) Uani 1 1 d . . . . .
H34A H 0.700717 0.518685 0.184827 0.106 Uiso 1 1 d R U . . .
H34B H 0.647996 0.406197 0.197887 0.106 Uiso 1 1 d R U . . .
H34C H 0.667220 0.506203 0.228693 0.106 Uiso 1 1 d R U . . .
C35 C 0.2730(4) 0.4137(4) 0.13648(12) 0.0754(13) Uani 1 1 d . . . . .
H35A H 0.241740 0.374465 0.157635 0.113 Uiso 1 1 d R U . . .
H35B H 0.306621 0.360538 0.120030 0.113 Uiso 1 1 d R U . . .
H35C H 0.216213 0.453808 0.120009 0.113 Uiso 1 1 d R U . . .
C36 C 0.3773(3) 0.7987(4) 0.17921(13) 0.0709(12) Uani 1 1 d . . . . .
H36A H 0.386265 0.820909 0.207180 0.106 Uiso 1 1 d R U . . .
H36B H 0.301948 0.808298 0.168179 0.106 Uiso 1 1 d R U . . .
H36C H 0.423154 0.844556 0.164393 0.106 Uiso 1 1 d R U . . .
C37 C 0.6529(2) 0.4875(2) 0.05302(8) 0.0332(6) Uani 1 1 d . . . . .
C38 C 0.5530(2) 0.5280(3) 0.05798(10) 0.0452(8) Uani 1 1 d . . . . .
H38 H 0.486142 0.506351 0.043973 0.054 Uiso 1 1 d R U . . .
C39 C 0.5696(2) 0.6072(3) 0.08767(9) 0.0423(7) Uani 1 1 d . . . . .
H39 H 0.513870 0.648760 0.097316 0.051 Uiso 1 1 d R U . . .
C40 C 0.6861(2) 0.4042(2) 0.02493(8) 0.0328(6) Uani 1 1 d . . . . .
C41 C 0.6718(2) 0.2910(2) 0.03225(10) 0.0388(7) Uani 1 1 d . . . . .
C42 C 0.6932(2) 0.2153(3) 0.00368(10) 0.0412(7) Uani 1 1 d . . . . .
H42 H 0.684023 0.138969 0.008596 0.049 Uiso 1 1 d R U . . .
C43 C 0.7275(2) 0.2478(3) -0.03187(10) 0.0404(7) Uani 1 1 d . . . . .
C44 C 0.7439(2) 0.3594(3) -0.03815(9) 0.0401(7) Uani 1 1 d . . . . .
H44 H 0.769034 0.382382 -0.062193 0.048 Uiso 1 1 d R U . . .
C45 C 0.7244(2) 0.4387(2) -0.01009(9) 0.0351(6) Uani 1 1 d . . . . .
C46 C 0.6338(3) 0.2539(3) 0.07089(11) 0.0580(9) Uani 1 1 d . . . . .
H46A H 0.634946 0.173164 0.072244 0.087 Uiso 1 1 d R U . . .
H46B H 0.560405 0.280378 0.072207 0.087 Uiso 1 1 d R U . . .
H46C H 0.681606 0.284156 0.093225 0.087 Uiso 1 1 d R U . . .
C47 C 0.7471(3) 0.1631(3) -0.06293(11) 0.0539(9) Uani 1 1 d . . . . .
H47A H 0.804662 0.112959 -0.052139 0.081 Uiso 1 1 d R U . . .
H47B H 0.768303 0.200510 -0.086406 0.081 Uiso 1 1 d R U . . .
H47C H 0.681141 0.120812 -0.070381 0.081 Uiso 1 1 d R U . . .
C48 C 0.7433(3) 0.5595(3) -0.01772(11) 0.0495(8) Uani 1 1 d . . . . .
H48A H 0.759015 0.569431 -0.045111 0.074 Uiso 1 1 d R U . . .
H48B H 0.804190 0.585938 0.000620 0.074 Uiso 1 1 d R U . . .
H48C H 0.678720 0.601667 -0.013594 0.074 Uiso 1 1 d R U . . .
B1 B 0.8492(3) 0.8614(3) 0.20708(10) 0.0401(8) Uani 1 1 d . . . . .
H1 H 0.883304 0.908900 0.229163 0.048 Uiso 1 1 d R U . . .
Cl1 Cl 0.48387(13) 0.11197(13) 0.16188(4) 0.1042(5) Uani 1 1 d D U . . .
Cl2 Cl 0.66684(12) 0.14908(15) 0.22147(5) 0.1092(5) Uani 1 1 d D U . . .
C49 C 0.5918(4) 0.0574(4) 0.19116(18) 0.1038(18) Uani 1 1 d D U . . .
H49A H 0.639597 0.021573 0.173723 0.125 Uiso 1 1 d R U . . .
H49B H 0.565290 -0.000888 0.207986 0.125 Uiso 1 1 d R U . . .
Cl3A Cl 0.1567(4) 0.0506(6) 0.14033(10) 0.1669(18) Uani 0.6 1 d D U P A 1
Cl4A Cl 0.11874(19) 0.0905(3) 0.22077(7) 0.1076(8) Uani 0.6 1 d D U P A 1
C50A C 0.2050(9) 0.0430(19) 0.18933(17) 0.197(7) Uani 0.6 1 d D U P A 1
H50A H 0.270679 0.089001 0.193279 0.236 Uiso 0.6 1 d R U P A 1
H50B H 0.226199 -0.033760 0.196537 0.236 Uiso 0.6 1 d R U P A 1
Cl3B Cl 0.1527(8) 0.1389(8) 0.1511(3) 0.215(4) Uani 0.4 1 d D U P B 2
Cl4B Cl 0.1421(8) -0.0312(7) 0.2067(3) 0.239(4) Uani 0.4 1 d D U P B 2
C50B C 0.148(3) 0.1090(8) 0.1999(4) 0.199(8) Uani 0.4 1 d D U P B 2
H50C H 0.080229 0.141339 0.206649 0.239 Uiso 0.4 1 d R U P B 2
H50D H 0.208457 0.144599 0.216772 0.239 Uiso 0.4 1 d R U P B 2


_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 N8 1.930(2) . ?
Cu1 N1 2.060(2) . ?
Cu1 N5 2.087(2) . ?
Cu1 N3 2.101(2) . ?
N1 C1 1.342(4) . ?
N1 N2 1.358(3) . ?
N2 C3 1.346(4) . ?
N2 B1 1.561(4) . ?
N3 C13 1.331(4) . ?
N3 N4 1.368(3) . ?
N4 C15 1.342(4) . ?
N4 B1 1.544(5) . ?
N5 C25 1.338(4) . ?
N5 N6 1.369(3) . ?
N6 C27 1.346(4) . ?
N6 B1 1.545(4) . ?
N7 C37 1.349(3) . ?
N7 N8 1.357(3) . ?
N7 H7N 0.883(18) . ?
N8 C39 1.323(4) . ?
C1 C2 1.399(4) . ?
C1 C4 1.479(4) . ?
C2 C3 1.376(5) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C9 1.403(4) . ?
C4 C5 1.412(4) . ?
C5 C6 1.388(4) . ?
C5 C10 1.502(4) . ?
C6 C7 1.390(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.384(4) . ?
C7 C11 1.506(4) . ?
C8 C9 1.387(5) . ?
C8 H8 0.9500 . ?
C9 C12 1.515(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
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 1.403(4) . ?
C13 C16 1.489(4) . ?
C14 C15 1.366(5) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.400(4) . ?
C16 C21 1.408(4) . ?
C17 C18 1.403(5) . ?
C17 C22 1.504(4) . ?
C18 C19 1.382(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.381(5) . ?
C19 C23 1.513(5) . ?
C20 C21 1.384(5) . ?
C20 H20 0.9500 . ?
C21 C24 1.508(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.398(5) . ?
C25 C28 1.495(5) . ?
C26 C27 1.369(5) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.392(5) . ?
C28 C33 1.405(4) . ?
C29 C30 1.400(5) . ?
C29 C34 1.512(5) . ?
C30 C31 1.390(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.381(6) . ?
C31 C35 1.511(5) . ?
C32 C33 1.389(5) . ?
C32 H32 0.9500 . ?
C33 C36 1.496(6) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.373(4) . ?
C37 C40 1.482(4) . ?
C38 C39 1.389(4) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C45 1.397(4) . ?
C40 C41 1.410(4) . ?
C41 C42 1.383(4) . ?
C41 C46 1.514(5) . ?
C42 C43 1.385(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.389(5) . ?
C43 C47 1.512(5) . ?
C44 C45 1.395(4) . ?
C44 H44 0.9500 . ?
C45 C48 1.511(4) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
B1 H1 1.0000 . ?
Cl1 C49 1.714(4) . ?
Cl2 C49 1.717(4) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
Cl3A C50A 1.703(5) . ?
Cl4A C50A 1.706(5) . ?
C50A H50A 0.9900 . ?
C50A H50B 0.9900 . ?
Cl3B C50B 1.700(5) . ?
Cl4B C50B 1.719(5) . ?
C50B H50C 0.9900 . ?
C50B H50D 0.9900 . ?

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
N8 Cu1 N1 126.41(10) . . ?
N8 Cu1 N5 119.34(10) . . ?
N1 Cu1 N5 91.96(9) . . ?
N8 Cu1 N3 128.62(10) . . ?
N1 Cu1 N3 88.17(10) . . ?
N5 Cu1 N3 91.87(10) . . ?
C1 N1 N2 106.9(2) . . ?
C1 N1 Cu1 138.2(2) . . ?
N2 N1 Cu1 114.93(18) . . ?
C3 N2 N1 109.8(3) . . ?
C3 N2 B1 130.1(3) . . ?
N1 N2 B1 119.9(2) . . ?
C13 N3 N4 106.5(2) . . ?
C13 N3 Cu1 140.1(2) . . ?
N4 N3 Cu1 113.34(18) . . ?
C15 N4 N3 109.5(3) . . ?
C15 N4 B1 129.6(3) . . ?
N3 N4 B1 120.8(2) . . ?
C25 N5 N6 106.6(2) . . ?
C25 N5 Cu1 139.4(2) . . ?
N6 N5 Cu1 113.99(17) . . ?
C27 N6 N5 109.8(3) . . ?
C27 N6 B1 129.9(3) . . ?
N5 N6 B1 120.3(2) . . ?
C37 N7 N8 112.7(2) . . ?
C37 N7 H7N 123(2) . . ?
N8 N7 H7N 124(2) . . ?
C39 N8 N7 104.3(2) . . ?
C39 N8 Cu1 131.4(2) . . ?
N7 N8 Cu1 124.29(17) . . ?
N1 C1 C2 109.7(3) . . ?
N1 C1 C4 119.9(2) . . ?
C2 C1 C4 130.1(3) . . ?
C3 C2 C1 105.1(3) . . ?
C3 C2 H2 127.5 . . ?
C1 C2 H2 127.4 . . ?
N2 C3 C2 108.5(3) . . ?
N2 C3 H3 125.8 . . ?
C2 C3 H3 125.8 . . ?
C9 C4 C5 119.2(3) . . ?
C9 C4 C1 121.6(3) . . ?
C5 C4 C1 119.1(3) . . ?
C6 C5 C4 119.3(3) . . ?
C6 C5 C10 119.9(3) . . ?
C4 C5 C10 120.8(3) . . ?
C5 C6 C7 122.0(3) . . ?
C5 C6 H6 119.0 . . ?
C7 C6 H6 119.0 . . ?
C8 C7 C6 117.7(3) . . ?
C8 C7 C11 121.1(3) . . ?
C6 C7 C11 121.2(3) . . ?
C7 C8 C9 122.5(3) . . ?
C7 C8 H8 118.8 . . ?
C9 C8 H8 118.7 . . ?
C8 C9 C4 119.2(3) . . ?
C8 C9 C12 120.2(3) . . ?
C4 C9 C12 120.6(3) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.4 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N3 C13 C14 110.2(3) . . ?
N3 C13 C16 120.6(3) . . ?
C14 C13 C16 129.0(3) . . ?
C15 C14 C13 104.8(3) . . ?
C15 C14 H14 127.6 . . ?
C13 C14 H14 127.6 . . ?
N4 C15 C14 109.0(3) . . ?
N4 C15 H15 125.5 . . ?
C14 C15 H15 125.5 . . ?
C17 C16 C21 119.7(3) . . ?
C17 C16 C13 120.9(3) . . ?
C21 C16 C13 119.3(3) . . ?
C16 C17 C18 118.7(3) . . ?
C16 C17 C22 121.4(3) . . ?
C18 C17 C22 119.9(3) . . ?
C19 C18 C17 121.9(3) . . ?
C19 C18 H18 119.0 . . ?
C17 C18 H18 119.1 . . ?
C20 C19 C18 118.4(3) . . ?
C20 C19 C23 120.4(3) . . ?
C18 C19 C23 121.2(3) . . ?
C19 C20 C21 122.0(3) . . ?
C19 C20 H20 119.0 . . ?
C21 C20 H20 119.0 . . ?
C20 C21 C16 119.3(3) . . ?
C20 C21 C24 119.0(3) . . ?
C16 C21 C24 121.6(3) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.4 . . ?
H23A C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.4 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N5 C25 C26 109.7(3) . . ?
N5 C25 C28 120.4(3) . . ?
C26 C25 C28 129.8(3) . . ?
C27 C26 C25 105.7(3) . . ?
C27 C26 H26 127.1 . . ?
C25 C26 H26 127.2 . . ?
N6 C27 C26 108.2(3) . . ?
N6 C27 H27 125.9 . . ?
C26 C27 H27 125.9 . . ?
C29 C28 C33 120.0(3) . . ?
C29 C28 C25 120.4(3) . . ?
C33 C28 C25 119.6(3) . . ?
C28 C29 C30 119.3(3) . . ?
C28 C29 C34 122.0(3) . . ?
C30 C29 C34 118.7(3) . . ?
C31 C30 C29 121.6(4) . . ?
C31 C30 H30 119.2 . . ?
C29 C30 H30 119.2 . . ?
C32 C31 C30 117.8(3) . . ?
C32 C31 C35 121.7(4) . . ?
C30 C31 C35 120.5(4) . . ?
C31 C32 C33 122.7(3) . . ?
C31 C32 H32 118.6 . . ?
C33 C32 H32 118.7 . . ?
C32 C33 C28 118.6(4) . . ?
C32 C33 C36 119.5(3) . . ?
C28 C33 C36 121.8(3) . . ?
C29 C34 H34A 109.4 . . ?
C29 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C35 H35A 109.5 . . ?
C31 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C31 C35 H35C 109.4 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.4 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N7 C37 C38 105.5(3) . . ?
N7 C37 C40 123.8(2) . . ?
C38 C37 C40 130.7(3) . . ?
C37 C38 C39 106.0(3) . . ?
C37 C38 H38 127.0 . . ?
C39 C38 H38 127.0 . . ?
N8 C39 C38 111.5(3) . . ?
N8 C39 H39 124.3 . . ?
C38 C39 H39 124.3 . . ?
C45 C40 C41 120.4(3) . . ?
C45 C40 C37 119.6(3) . . ?
C41 C40 C37 119.9(3) . . ?
C42 C41 C40 118.8(3) . . ?
C42 C41 C46 121.1(3) . . ?
C40 C41 C46 120.1(3) . . ?
C41 C42 C43 121.8(3) . . ?
C41 C42 H42 119.1 . . ?
C43 C42 H42 119.1 . . ?
C42 C43 C44 118.5(3) . . ?
C42 C43 C47 120.4(3) . . ?
C44 C43 C47 121.1(3) . . ?
C43 C44 C45 121.7(3) . . ?
C43 C44 H44 119.1 . . ?
C45 C44 H44 119.1 . . ?
C44 C45 C40 118.6(3) . . ?
C44 C45 C48 120.5(3) . . ?
C40 C45 C48 120.9(3) . . ?
C41 C46 H46A 109.4 . . ?
C41 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C41 C46 H46C 109.4 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C43 C47 H47A 109.5 . . ?
C43 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C43 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.4 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N4 B1 N6 109.7(2) . . ?
N4 B1 N2 108.4(2) . . ?
N6 B1 N2 109.5(3) . . ?
N4 B1 H1 109.7 . . ?
N6 B1 H1 109.7 . . ?
N2 B1 H1 109.8 . . ?
Cl1 C49 Cl2 115.9(3) . . ?
Cl1 C49 H49A 108.3 . . ?
Cl2 C49 H49A 108.3 . . ?
Cl1 C49 H49B 108.3 . . ?
Cl2 C49 H49B 108.3 . . ?
H49A C49 H49B 107.4 . . ?
Cl3A C50A Cl4A 114.4(4) . . ?
Cl3A C50A H50A 107.2 . . ?
Cl4A C50A H50A 107.6 . . ?
Cl3A C50A H50B 110.3 . . ?
Cl4A C50A H50B 109.5 . . ?
H50A C50A H50B 107.6 . . ?
Cl3B C50B Cl4B 110.4(4) . . ?
Cl3B C50B H50C 105.6 . . ?
Cl4B C50B H50C 107.8 . . ?
Cl3B C50B H50D 111.2 . . ?
Cl4B C50B H50D 113.3 . . ?
H50C C50B H50D 108.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N1 N2 C3 -0.3(3) . . . . ?
Cu1 N1 N2 C3 -180.0(2) . . . . ?
C1 N1 N2 B1 174.6(3) . . . . ?
Cu1 N1 N2 B1 -5.2(3) . . . . ?
C13 N3 N4 C15 0.4(3) . . . . ?
Cu1 N3 N4 C15 178.9(2) . . . . ?
C13 N3 N4 B1 -176.0(2) . . . . ?
Cu1 N3 N4 B1 2.5(3) . . . . ?
C25 N5 N6 C27 0.0(4) . . . . ?
Cu1 N5 N6 C27 179.1(2) . . . . ?
C25 N5 N6 B1 179.4(3) . . . . ?
Cu1 N5 N6 B1 -1.5(3) . . . . ?
C37 N7 N8 C39 0.3(3) . . . . ?
C37 N7 N8 Cu1 -177.7(2) . . . . ?
N2 N1 C1 C2 0.5(3) . . . . ?
Cu1 N1 C1 C2 -179.9(2) . . . . ?
N2 N1 C1 C4 -174.8(3) . . . . ?
Cu1 N1 C1 C4 4.9(5) . . . . ?
N1 C1 C2 C3 -0.5(4) . . . . ?
C4 C1 C2 C3 174.1(3) . . . . ?
N1 N2 C3 C2 -0.1(4) . . . . ?
B1 N2 C3 C2 -174.2(3) . . . . ?
C1 C2 C3 N2 0.4(4) . . . . ?
N1 C1 C4 C9 -108.8(3) . . . . ?
C2 C1 C4 C9 77.1(4) . . . . ?
N1 C1 C4 C5 71.3(4) . . . . ?
C2 C1 C4 C5 -102.8(4) . . . . ?
C9 C4 C5 C6 -1.2(4) . . . . ?
C1 C4 C5 C6 178.7(2) . . . . ?
C9 C4 C5 C10 177.5(3) . . . . ?
C1 C4 C5 C10 -2.6(4) . . . . ?
C4 C5 C6 C7 0.3(4) . . . . ?
C10 C5 C6 C7 -178.4(3) . . . . ?
C5 C6 C7 C8 0.7(4) . . . . ?
C5 C6 C7 C11 -179.5(3) . . . . ?
C6 C7 C8 C9 -0.9(4) . . . . ?
C11 C7 C8 C9 179.3(3) . . . . ?
C7 C8 C9 C4 0.1(4) . . . . ?
C7 C8 C9 C12 179.3(3) . . . . ?
C5 C4 C9 C8 1.0(4) . . . . ?
C1 C4 C9 C8 -178.9(3) . . . . ?
C5 C4 C9 C12 -178.2(3) . . . . ?
C1 C4 C9 C12 1.9(4) . . . . ?
N4 N3 C13 C14 -0.5(3) . . . . ?
Cu1 N3 C13 C14 -178.4(2) . . . . ?
N4 N3 C13 C16 175.3(2) . . . . ?
Cu1 N3 C13 C16 -2.6(4) . . . . ?
N3 C13 C14 C15 0.4(4) . . . . ?
C16 C13 C14 C15 -174.9(3) . . . . ?
N3 N4 C15 C14 -0.1(4) . . . . ?
B1 N4 C15 C14 175.9(3) . . . . ?
C13 C14 C15 N4 -0.2(4) . . . . ?
N3 C13 C16 C17 68.4(4) . . . . ?
C14 C13 C16 C17 -116.7(4) . . . . ?
N3 C13 C16 C21 -110.3(3) . . . . ?
C14 C13 C16 C21 64.5(4) . . . . ?
C21 C16 C17 C18 0.6(4) . . . . ?
C13 C16 C17 C18 -178.1(3) . . . . ?
C21 C16 C17 C22 -178.4(3) . . . . ?
C13 C16 C17 C22 2.9(5) . . . . ?
C16 C17 C18 C19 0.0(5) . . . . ?
C22 C17 C18 C19 179.0(3) . . . . ?
C17 C18 C19 C20 -0.6(5) . . . . ?
C17 C18 C19 C23 -179.6(3) . . . . ?
C18 C19 C20 C21 0.5(5) . . . . ?
C23 C19 C20 C21 179.5(3) . . . . ?
C19 C20 C21 C16 0.1(5) . . . . ?
C19 C20 C21 C24 -179.7(3) . . . . ?
C17 C16 C21 C20 -0.7(4) . . . . ?
C13 C16 C21 C20 178.1(3) . . . . ?
C17 C16 C21 C24 179.2(3) . . . . ?
C13 C16 C21 C24 -2.1(4) . . . . ?
N6 N5 C25 C26 -0.1(4) . . . . ?
Cu1 N5 C25 C26 -178.8(3) . . . . ?
N6 N5 C25 C28 -177.4(3) . . . . ?
Cu1 N5 C25 C28 3.9(5) . . . . ?
N5 C25 C26 C27 0.2(4) . . . . ?
C28 C25 C26 C27 177.1(3) . . . . ?
N5 N6 C27 C26 0.1(4) . . . . ?
B1 N6 C27 C26 -179.2(3) . . . . ?
C25 C26 C27 N6 -0.2(4) . . . . ?
N5 C25 C28 C29 67.8(4) . . . . ?
C26 C25 C28 C29 -108.8(4) . . . . ?
N5 C25 C28 C33 -113.2(3) . . . . ?
C26 C25 C28 C33 70.2(5) . . . . ?
C33 C28 C29 C30 0.2(5) . . . . ?
C25 C28 C29 C30 179.2(3) . . . . ?
C33 C28 C29 C34 179.2(3) . . . . ?
C25 C28 C29 C34 -1.8(5) . . . . ?
C28 C29 C30 C31 -0.5(5) . . . . ?
C34 C29 C30 C31 -179.6(3) . . . . ?
C29 C30 C31 C32 0.7(5) . . . . ?
C29 C30 C31 C35 -178.3(3) . . . . ?
C30 C31 C32 C33 -0.7(5) . . . . ?
C35 C31 C32 C33 178.3(3) . . . . ?
C31 C32 C33 C28 0.3(5) . . . . ?
C31 C32 C33 C36 -179.8(3) . . . . ?
C29 C28 C33 C32 -0.1(4) . . . . ?
C25 C28 C33 C32 -179.1(3) . . . . ?
C29 C28 C33 C36 -180.0(3) . . . . ?
C25 C28 C33 C36 1.0(5) . . . . ?
N8 N7 C37 C38 -0.2(3) . . . . ?
N8 N7 C37 C40 178.0(3) . . . . ?
N7 C37 C38 C39 0.0(4) . . . . ?
C40 C37 C38 C39 -178.0(3) . . . . ?
N7 N8 C39 C38 -0.3(4) . . . . ?
Cu1 N8 C39 C38 177.5(2) . . . . ?
C37 C38 C39 N8 0.2(4) . . . . ?
N7 C37 C40 C45 -80.4(4) . . . . ?
C38 C37 C40 C45 97.3(4) . . . . ?
N7 C37 C40 C41 104.2(3) . . . . ?
C38 C37 C40 C41 -78.1(4) . . . . ?
C45 C40 C41 C42 -1.9(4) . . . . ?
C37 C40 C41 C42 173.5(3) . . . . ?
C45 C40 C41 C46 178.0(3) . . . . ?
C37 C40 C41 C46 -6.6(4) . . . . ?
C40 C41 C42 C43 -0.4(4) . . . . ?
C46 C41 C42 C43 179.8(3) . . . . ?
C41 C42 C43 C44 2.0(4) . . . . ?
C41 C42 C43 C47 -178.2(3) . . . . ?
C42 C43 C44 C45 -1.4(4) . . . . ?
C47 C43 C44 C45 178.9(3) . . . . ?
C43 C44 C45 C40 -0.8(4) . . . . ?
C43 C44 C45 C48 179.8(3) . . . . ?
C41 C40 C45 C44 2.5(4) . . . . ?
C37 C40 C45 C44 -172.9(2) . . . . ?
C41 C40 C45 C48 -178.2(3) . . . . ?
C37 C40 C45 C48 6.4(4) . . . . ?
C15 N4 B1 N6 122.9(3) . . . . ?
N3 N4 B1 N6 -61.5(3) . . . . ?
C15 N4 B1 N2 -117.6(3) . . . . ?
N3 N4 B1 N2 58.0(3) . . . . ?
C27 N6 B1 N4 -119.8(4) . . . . ?
N5 N6 B1 N4 60.9(4) . . . . ?
C27 N6 B1 N2 121.3(4) . . . . ?
N5 N6 B1 N2 -58.0(4) . . . . ?
C3 N2 B1 N4 116.8(4) . . . . ?
N1 N2 B1 N4 -56.8(3) . . . . ?
C3 N2 B1 N6 -123.6(3) . . . . ?
N1 N2 B1 N6 62.8(4) . . . . ?

_refine_diff_density_max         1.619
_refine_diff_density_min         -0.656
_refine_diff_density_rms         0.069

####################################################################### 
# 
# 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_Complex_1a
_database_code_depnum_ccdc_archive 'CCDC 1998194'
loop_
_audit_author_name
_audit_author_address
'Francisco Molina Gonzalez'
;CIQSO
Spain
;
_audit_update_record             
;
2020-05-14 deposited with the CCDC.	2020-09-18 downloaded from the CCDC.
;
_audit_creation_date             2017-06-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C43 H45 B Cu N7'
_chemical_formula_sum            'C43 H45 B Cu N7'
_chemical_formula_weight         734.21
_exptl_crystal_recrystallization_method 
'Recrystallised from a mixture of dichloromethane-hexane by slow evaporation'
_chemical_melting_point          ?
_exptl_crystal_description       block
_exptl_crystal_colour            'clear yellow'
_diffrn_ambient_temperature      100.0
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
_chemical_absolute_configuration .
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                   19.4925(7)
_cell_length_b                   11.5549(4)
_cell_length_c                   16.8158(6)
_cell_angle_alpha                90
_cell_angle_beta                 90.485(2)
_cell_angle_gamma                90
_cell_volume                     3787.4(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9848
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.16
_cell_measurement_theta_min      2.38
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.617
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.0707 before and 0.0583 after correction. 
The Ratio of minimum to maximum transmission is 0.9168. 
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1544
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.215
_exptl_crystal_size_mid          0.195
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            147356
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.256
_diffrn_reflns_theta_min         2.139
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'Bruker D8 Quest'
_diffrn_measurement_device_type  
'Bruker CHi Fixed D8 Quest Photon 100 Detector Apex3'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed x-ray tube'
_diffrn_source_type              'Incoatec I/mS high brilliance'
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11800
_reflns_number_total             14508
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'Bruker Apex3, 2017'
_computing_data_reduction        'SAINT v8.38A (Bruker, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.501
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         14508
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0345
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0394P)²+1.8440P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0839
_refine_ls_wR_factor_ref         0.0912
_refine_special_details          
;
All H atoms were refined using a riding model, with a common U restrained
to be 1.2 (1.5 for methyl groups) times the equivalent isotropic displacement
parameter of the parent atom. 

Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 B1(H1)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C13(H13), C15(H15),
 C20(H20), C21(H21), C25(H25), C27(H27), C32(H32), C33(H33), C37(H37), C39(H39)
2.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C29(H29A,H29B,
 H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C41(H41A,H41B,H41C), C42(H42A,
 H42B,H42C), C43(H43A,H43B,H43C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.72022(2) 0.51360(2) 0.69388(2) 0.01261(4) Uani 1 1 d . . . . .
N1 N 0.77233(5) 0.51568(9) 0.60211(6) 0.01671(17) Uani 1 1 d . . . . .
N2 N 0.71091(5) 0.58069(8) 0.86036(5) 0.01228(15) Uani 1 1 d . . . . .
N3 N 0.74916(5) 0.60194(8) 0.79430(5) 0.01341(16) Uani 1 1 d . . . . .
N4 N 0.59857(5) 0.53936(8) 0.79051(5) 0.01176(15) Uani 1 1 d . . . . .
N5 N 0.61978(5) 0.55441(8) 0.71397(5) 0.01210(15) Uani 1 1 d . . . . .
N6 N 0.67550(5) 0.37476(8) 0.82950(5) 0.01173(15) Uani 1 1 d . . . . .
N7 N 0.70909(5) 0.36251(8) 0.75933(5) 0.01232(16) Uani 1 1 d . . . . .
C1 C 0.85143(6) 0.51574(10) 0.47982(7) 0.0164(2) Uani 1 1 d . . . . .
C2 C 0.91415(6) 0.57291(12) 0.48336(8) 0.0232(2) Uani 1 1 d . . . . .
H2 H 0.930112 0.605698 0.531908 0.028 Uiso 1 1 calc R . . . .
C3 C 0.95309(8) 0.58135(14) 0.41482(10) 0.0339(3) Uani 1 1 d . . . . .
H3 H 0.996123 0.619905 0.416477 0.041 Uiso 1 1 calc R . . . .
C4 C 0.92963(10) 0.53404(13) 0.34436(9) 0.0381(4) Uani 1 1 d . . . . .
H4 H 0.956157 0.541719 0.297522 0.046 Uiso 1 1 calc R . . . .
C5 C 0.86787(11) 0.47563(14) 0.34139(9) 0.0377(4) Uani 1 1 d . . . . .
H5 H 0.852329 0.442540 0.292762 0.045 Uiso 1 1 calc R . . . .
C6 C 0.82851(8) 0.46519(13) 0.40931(8) 0.0284(3) Uani 1 1 d . . . . .
H6 H 0.786343 0.423984 0.407741 0.034 Uiso 1 1 calc R . . . .
C7 C 0.80810(6) 0.51372(10) 0.54822(7) 0.0168(2) Uani 1 1 d . . . . .
C8 C 0.73382(6) 0.64684(10) 0.92119(7) 0.01630(19) Uani 1 1 d . . . . .
H8 H 0.715505 0.648214 0.973351 0.020 Uiso 1 1 calc R . . . .
C9 C 0.78845(6) 0.71224(11) 0.89471(7) 0.0193(2) Uani 1 1 d . . . . .
H9 H 0.815153 0.766080 0.924377 0.023 Uiso 1 1 calc R . . . .
C10 C 0.79585(6) 0.68169(9) 0.81433(7) 0.01464(19) Uani 1 1 d . . . . .
C11 C 0.84178(6) 0.72810(10) 0.75205(7) 0.01584(19) Uani 1 1 d . . . . .
C12 C 0.81445(6) 0.80358(11) 0.69458(8) 0.0212(2) Uani 1 1 d . . . . .
C13 C 0.85685(7) 0.84656(12) 0.63513(8) 0.0250(3) Uani 1 1 d . . . . .
H13 H 0.838372 0.898406 0.596688 0.030 Uiso 1 1 calc R . . . .
C14 C 0.92541(7) 0.81531(12) 0.63086(8) 0.0235(2) Uani 1 1 d . . . . .
C15 C 0.95187(6) 0.74035(12) 0.68792(8) 0.0219(2) Uani 1 1 d . . . . .
H15 H 0.998789 0.718488 0.685480 0.026 Uiso 1 1 calc R . . . .
C16 C 0.91115(6) 0.69636(10) 0.74878(7) 0.0175(2) Uani 1 1 d . . . . .
C17 C 0.74044(7) 0.84002(14) 0.69615(11) 0.0355(4) Uani 1 1 d . . . . .
H17A H 0.711102 0.772758 0.685665 0.053 Uiso 1 1 calc GR . . . .
H17B H 0.732228 0.898962 0.655264 0.053 Uiso 1 1 calc GR . . . .
H17C H 0.729733 0.872088 0.748554 0.053 Uiso 1 1 calc GR . . . .
C18 C 0.96973(8) 0.86285(17) 0.56527(9) 0.0362(4) Uani 1 1 d . . . . .
H18A H 0.993269 0.932756 0.584067 0.054 Uiso 1 1 calc GR . . . .
H18B H 0.940913 0.881995 0.519075 0.054 Uiso 1 1 calc GR . . . .
H18C H 1.003773 0.804661 0.550091 0.054 Uiso 1 1 calc GR . . . .
C19 C 0.94166(7) 0.61537(13) 0.80993(8) 0.0255(3) Uani 1 1 d . . . . .
H19A H 0.935059 0.647619 0.863223 0.038 Uiso 1 1 calc GR . . . .
H19B H 0.990821 0.605985 0.800046 0.038 Uiso 1 1 calc GR . . . .
H19C H 0.918912 0.539904 0.806246 0.038 Uiso 1 1 calc GR . . . .
C20 C 0.53109(5) 0.56418(9) 0.79553(6) 0.01317(18) Uani 1 1 d . . . . .
H20 H 0.504268 0.559690 0.842337 0.016 Uiso 1 1 calc R . . . .
C21 C 0.50751(5) 0.59725(10) 0.72113(6) 0.01396(18) Uani 1 1 d . . . . .
H21 H 0.462358 0.620472 0.706645 0.017 Uiso 1 1 calc R . . . .
C22 C 0.56513(5) 0.58893(9) 0.67162(6) 0.01140(17) Uani 1 1 d . . . . .
C23 C 0.57169(5) 0.60692(9) 0.58496(6) 0.01121(17) Uani 1 1 d . . . . .
C24 C 0.58760(5) 0.51280(9) 0.53582(6) 0.01264(17) Uani 1 1 d . . . . .
C25 C 0.59506(6) 0.53129(9) 0.45435(6) 0.01419(18) Uani 1 1 d . . . . .
H25 H 0.605735 0.467413 0.421105 0.017 Uiso 1 1 calc R . . . .
C26 C 0.58740(6) 0.63996(10) 0.42033(6) 0.01454(18) Uani 1 1 d . . . . .
C27 C 0.57112(6) 0.73228(9) 0.47017(6) 0.01483(19) Uani 1 1 d . . . . .
H27 H 0.565595 0.807265 0.447856 0.018 Uiso 1 1 calc R . . . .
C28 C 0.56275(5) 0.71766(9) 0.55158(6) 0.01290(18) Uani 1 1 d . . . . .
C29 C 0.59570(6) 0.39178(9) 0.56789(7) 0.0164(2) Uani 1 1 d . . . . .
H29A H 0.644115 0.377387 0.580598 0.025 Uiso 1 1 calc GR . . . .
H29B H 0.579978 0.335971 0.527813 0.025 Uiso 1 1 calc GR . . . .
H29C H 0.568286 0.383249 0.616118 0.025 Uiso 1 1 calc GR . . . .
C30 C 0.59456(7) 0.65725(11) 0.33215(7) 0.0214(2) Uani 1 1 d . . . . .
H30A H 0.549631 0.675770 0.308841 0.032 Uiso 1 1 calc GR . . . .
H30B H 0.612237 0.586194 0.307987 0.032 Uiso 1 1 calc GR . . . .
H30C H 0.626460 0.721062 0.322154 0.032 Uiso 1 1 calc GR . . . .
C31 C 0.54482(7) 0.82062(10) 0.60248(7) 0.0189(2) Uani 1 1 d . . . . .
H31A H 0.545988 0.891086 0.570093 0.028 Uiso 1 1 calc GR . . . .
H31B H 0.578108 0.827318 0.646243 0.028 Uiso 1 1 calc GR . . . .
H31C H 0.498719 0.810339 0.624186 0.028 Uiso 1 1 calc GR . . . .
C32 C 0.66408(6) 0.26976(9) 0.86181(6) 0.01431(18) Uani 1 1 d . . . . .
H32 H 0.641519 0.255384 0.910685 0.017 Uiso 1 1 calc R . . . .
C33 C 0.69079(6) 0.18654(9) 0.81168(7) 0.01546(19) Uani 1 1 d . . . . .
H33 H 0.690337 0.104967 0.818707 0.019 Uiso 1 1 calc R . . . .
C34 C 0.71879(5) 0.24925(9) 0.74800(6) 0.01192(17) Uani 1 1 d . . . . .
C35 C 0.75161(5) 0.20923(9) 0.67373(6) 0.01210(17) Uani 1 1 d . . . . .
C36 C 0.81994(5) 0.23893(10) 0.65686(7) 0.01423(18) Uani 1 1 d . . . . .
C37 C 0.84709(6) 0.20789(10) 0.58341(7) 0.0170(2) Uani 1 1 d . . . . .
H37 H 0.893341 0.227299 0.572053 0.020 Uiso 1 1 calc R . . . .
C38 C 0.80838(6) 0.14922(10) 0.52617(7) 0.0170(2) Uani 1 1 d . . . . .
C39 C 0.74124(6) 0.11918(10) 0.54493(7) 0.01514(19) Uani 1 1 d . . . . .
H39 H 0.714430 0.078012 0.506916 0.018 Uiso 1 1 calc R . . . .
C40 C 0.71229(5) 0.14764(9) 0.61765(6) 0.01257(17) Uani 1 1 d . . . . .
C41 C 0.86362(6) 0.30591(11) 0.71531(7) 0.0191(2) Uani 1 1 d . . . . .
H41A H 0.850935 0.387938 0.713348 0.029 Uiso 1 1 calc GR . . . .
H41B H 0.912092 0.297331 0.701477 0.029 Uiso 1 1 calc GR . . . .
H41C H 0.856208 0.275979 0.769088 0.029 Uiso 1 1 calc GR . . . .
C42 C 0.83734(7) 0.11990(13) 0.44594(8) 0.0259(3) Uani 1 1 d . . . . .
H42A H 0.859813 0.044110 0.448452 0.039 Uiso 1 1 calc GR . . . .
H42B H 0.870905 0.178869 0.430755 0.039 Uiso 1 1 calc GR . . . .
H42C H 0.800147 0.117648 0.406391 0.039 Uiso 1 1 calc GR . . . .
C43 C 0.63871(6) 0.11451(10) 0.63332(7) 0.01622(19) Uani 1 1 d . . . . .
H43A H 0.637586 0.047664 0.669153 0.024 Uiso 1 1 calc GR . . . .
H43B H 0.615910 0.094574 0.582995 0.024 Uiso 1 1 calc GR . . . .
H43C H 0.614868 0.179800 0.657991 0.024 Uiso 1 1 calc GR . . . .
B1 B 0.64951(6) 0.49612(10) 0.85488(7) 0.01155(19) Uani 1 1 d . . . . .
H1 H 0.626101 0.491062 0.907453 0.014 Uiso 1 1 calc R . . . .


_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 1.8547(10) . ?
Cu1 N3 2.0483(9) . ?
Cu1 N5 2.0448(9) . ?
Cu1 N7 2.0762(9) . ?
N1 C7 1.1483(15) . ?
N2 N3 1.3654(12) . ?
N2 C8 1.3498(14) . ?
N2 B1 1.5473(15) . ?
N3 C10 1.3363(14) . ?
N4 N5 1.3663(12) . ?
N4 C20 1.3496(14) . ?
N4 B1 1.5457(15) . ?
N5 C22 1.3372(13) . ?
N6 N7 1.3617(12) . ?
N6 C32 1.3487(13) . ?
N6 B1 1.5520(15) . ?
N7 C34 1.3361(13) . ?
C1 C2 1.3904(18) . ?
C1 C6 1.3920(18) . ?
C1 C7 1.4330(15) . ?
C2 H2 0.9500 . ?
C2 C3 1.3888(18) . ?
C3 H3 0.9500 . ?
C3 C4 1.379(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.381(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.387(2) . ?
C6 H6 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.3824(16) . ?
C9 H9 0.9500 . ?
C9 C10 1.4057(16) . ?
C10 C11 1.4838(15) . ?
C11 C12 1.4034(17) . ?
C11 C16 1.4026(16) . ?
C12 C13 1.3940(17) . ?
C12 C17 1.5034(18) . ?
C13 H13 0.9500 . ?
C13 C14 1.3868(19) . ?
C14 C15 1.3886(19) . ?
C14 C18 1.5103(19) . ?
C15 H15 0.9500 . ?
C15 C16 1.3963(17) . ?
C16 C19 1.5087(18) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20 0.9500 . ?
C20 C21 1.3829(15) . ?
C21 H21 0.9500 . ?
C21 C22 1.4070(14) . ?
C22 C23 1.4786(14) . ?
C23 C24 1.4023(14) . ?
C23 C28 1.4076(14) . ?
C24 C25 1.3953(15) . ?
C24 C29 1.5066(15) . ?
C25 H25 0.9500 . ?
C25 C26 1.3874(15) . ?
C26 C27 1.3948(15) . ?
C26 C30 1.5039(16) . ?
C27 H27 0.9500 . ?
C27 C28 1.3903(15) . ?
C28 C31 1.5085(15) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32 0.9500 . ?
C32 C33 1.3835(15) . ?
C33 H33 0.9500 . ?
C33 C34 1.4070(15) . ?
C34 C35 1.4819(14) . ?
C35 C36 1.4068(15) . ?
C35 C40 1.4039(15) . ?
C36 C37 1.3947(15) . ?
C36 C41 1.5086(16) . ?
C37 H37 0.9500 . ?
C37 C38 1.3939(16) . ?
C38 C39 1.3926(16) . ?
C38 C42 1.5055(16) . ?
C39 H39 0.9500 . ?
C39 C40 1.3904(15) . ?
C40 C43 1.5099(15) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
B1 H1 1.0000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N3 122.04(4) . . ?
N1 Cu1 N5 131.79(4) . . ?
N1 Cu1 N7 120.82(4) . . ?
N3 Cu1 N7 90.65(4) . . ?
N5 Cu1 N3 90.36(4) . . ?
N5 Cu1 N7 90.10(4) . . ?
C7 N1 Cu1 175.42(10) . . ?
N3 N2 B1 119.51(8) . . ?
C8 N2 N3 109.59(9) . . ?
C8 N2 B1 130.81(9) . . ?
N2 N3 Cu1 115.64(7) . . ?
C10 N3 Cu1 137.19(8) . . ?
C10 N3 N2 107.12(9) . . ?
N5 N4 B1 120.20(8) . . ?
C20 N4 N5 109.56(9) . . ?
C20 N4 B1 130.21(9) . . ?
N4 N5 Cu1 115.10(7) . . ?
C22 N5 Cu1 137.76(7) . . ?
C22 N5 N4 107.08(8) . . ?
N7 N6 B1 119.52(8) . . ?
C32 N6 N7 109.74(9) . . ?
C32 N6 B1 130.29(9) . . ?
N6 N7 Cu1 115.16(7) . . ?
C34 N7 Cu1 137.09(7) . . ?
C34 N7 N6 107.17(8) . . ?
C2 C1 C6 120.77(11) . . ?
C2 C1 C7 119.83(11) . . ?
C6 C1 C7 119.32(12) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 118.97(13) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.36(15) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.49(13) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.08(15) . . ?
C6 C5 H5 120.0 . . ?
C1 C6 H6 120.4 . . ?
C5 C6 C1 119.29(14) . . ?
C5 C6 H6 120.4 . . ?
N1 C7 C1 177.58(13) . . ?
N2 C8 H8 125.8 . . ?
N2 C8 C9 108.44(10) . . ?
C9 C8 H8 125.8 . . ?
C8 C9 H9 127.5 . . ?
C8 C9 C10 104.95(10) . . ?
C10 C9 H9 127.5 . . ?
N3 C10 C9 109.89(10) . . ?
N3 C10 C11 119.02(10) . . ?
C9 C10 C11 130.95(10) . . ?
C12 C11 C10 118.87(10) . . ?
C16 C11 C10 121.39(10) . . ?
C16 C11 C12 119.73(11) . . ?
C11 C12 C17 121.38(11) . . ?
C13 C12 C11 119.43(11) . . ?
C13 C12 C17 119.19(12) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 C12 121.45(12) . . ?
C14 C13 H13 119.3 . . ?
C13 C14 C15 118.63(11) . . ?
C13 C14 C18 120.04(13) . . ?
C15 C14 C18 121.34(13) . . ?
C14 C15 H15 119.2 . . ?
C14 C15 C16 121.56(11) . . ?
C16 C15 H15 119.2 . . ?
C11 C16 C19 120.67(11) . . ?
C15 C16 C11 119.19(11) . . ?
C15 C16 C19 120.15(11) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N4 C20 H20 125.7 . . ?
N4 C20 C21 108.58(9) . . ?
C21 C20 H20 125.7 . . ?
C20 C21 H21 127.6 . . ?
C20 C21 C22 104.81(9) . . ?
C22 C21 H21 127.6 . . ?
N5 C22 C21 109.97(9) . . ?
N5 C22 C23 119.45(9) . . ?
C21 C22 C23 130.52(10) . . ?
C24 C23 C22 119.56(9) . . ?
C24 C23 C28 119.82(9) . . ?
C28 C23 C22 120.62(9) . . ?
C23 C24 C29 122.14(9) . . ?
C25 C24 C23 119.03(10) . . ?
C25 C24 C29 118.83(9) . . ?
C24 C25 H25 118.9 . . ?
C26 C25 C24 122.12(10) . . ?
C26 C25 H25 118.9 . . ?
C25 C26 C27 117.95(10) . . ?
C25 C26 C30 121.08(10) . . ?
C27 C26 C30 120.95(10) . . ?
C26 C27 H27 119.1 . . ?
C28 C27 C26 121.86(10) . . ?
C28 C27 H27 119.1 . . ?
C23 C28 C31 121.27(9) . . ?
C27 C28 C23 119.21(10) . . ?
C27 C28 C31 119.51(10) . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C30 H30A 109.5 . . ?
C26 C30 H30B 109.5 . . ?
C26 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N6 C32 H32 125.8 . . ?
N6 C32 C33 108.40(9) . . ?
C33 C32 H32 125.8 . . ?
C32 C33 H33 127.6 . . ?
C32 C33 C34 104.85(9) . . ?
C34 C33 H33 127.6 . . ?
N7 C34 C33 109.85(9) . . ?
N7 C34 C35 119.24(9) . . ?
C33 C34 C35 130.82(10) . . ?
C36 C35 C34 120.66(9) . . ?
C40 C35 C34 119.16(9) . . ?
C40 C35 C36 120.04(10) . . ?
C35 C36 C41 121.59(10) . . ?
C37 C36 C35 118.87(10) . . ?
C37 C36 C41 119.52(10) . . ?
C36 C37 H37 119.0 . . ?
C38 C37 C36 121.96(10) . . ?
C38 C37 H37 119.0 . . ?
C37 C38 C42 121.55(10) . . ?
C39 C38 C37 117.97(10) . . ?
C39 C38 C42 120.47(11) . . ?
C38 C39 H39 119.0 . . ?
C40 C39 C38 121.97(10) . . ?
C40 C39 H39 119.0 . . ?
C35 C40 C43 121.68(9) . . ?
C39 C40 C35 119.16(10) . . ?
C39 C40 C43 119.13(10) . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
C36 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C38 C42 H42A 109.5 . . ?
C38 C42 H42B 109.5 . . ?
C38 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N2 B1 N6 109.45(8) . . ?
N2 B1 H1 110.0 . . ?
N4 B1 N2 109.24(8) . . ?
N4 B1 N6 107.98(8) . . ?
N4 B1 H1 110.0 . . ?
N6 B1 H1 110.0 . . ?

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
Cu1 N3 C10 C9 177.73(9) . . . . ?
Cu1 N3 C10 C11 1.56(17) . . . . ?
Cu1 N5 C22 C21 176.98(8) . . . . ?
Cu1 N5 C22 C23 -0.45(16) . . . . ?
Cu1 N7 C34 C33 -170.07(8) . . . . ?
Cu1 N7 C34 C35 6.83(16) . . . . ?
N2 N3 C10 C9 0.53(13) . . . . ?
N2 N3 C10 C11 -175.65(9) . . . . ?
N2 C8 C9 C10 0.68(13) . . . . ?
N3 N2 C8 C9 -0.39(13) . . . . ?
N3 N2 B1 N4 -57.77(12) . . . . ?
N3 N2 B1 N6 60.27(12) . . . . ?
N3 C10 C11 C12 72.30(15) . . . . ?
N3 C10 C11 C16 -106.50(13) . . . . ?
N4 N5 C22 C21 0.35(12) . . . . ?
N4 N5 C22 C23 -177.08(9) . . . . ?
N4 C20 C21 C22 0.75(12) . . . . ?
N5 N4 C20 C21 -0.57(12) . . . . ?
N5 N4 B1 N2 58.18(12) . . . . ?
N5 N4 B1 N6 -60.77(12) . . . . ?
N5 C22 C23 C24 63.40(14) . . . . ?
N5 C22 C23 C28 -116.00(11) . . . . ?
N6 N7 C34 C33 0.25(12) . . . . ?
N6 N7 C34 C35 177.15(9) . . . . ?
N6 C32 C33 C34 0.15(13) . . . . ?
N7 N6 C32 C33 -0.01(12) . . . . ?
N7 N6 B1 N2 -58.88(12) . . . . ?
N7 N6 B1 N4 59.95(12) . . . . ?
N7 C34 C35 C36 64.43(14) . . . . ?
N7 C34 C35 C40 -111.34(12) . . . . ?
C1 C2 C3 C4 0.3(2) . . . . ?
C2 C1 C6 C5 -2.2(2) . . . . ?
C2 C3 C4 C5 -1.4(2) . . . . ?
C3 C4 C5 C6 0.7(2) . . . . ?
C4 C5 C6 C1 1.0(2) . . . . ?
C6 C1 C2 C3 1.5(2) . . . . ?
C7 C1 C2 C3 -175.24(12) . . . . ?
C7 C1 C6 C5 174.61(13) . . . . ?
C8 N2 N3 Cu1 -177.98(7) . . . . ?
C8 N2 N3 C10 -0.09(12) . . . . ?
C8 N2 B1 N4 118.29(12) . . . . ?
C8 N2 B1 N6 -123.68(12) . . . . ?
C8 C9 C10 N3 -0.75(14) . . . . ?
C8 C9 C10 C11 174.82(12) . . . . ?
C9 C10 C11 C12 -102.94(16) . . . . ?
C9 C10 C11 C16 78.26(17) . . . . ?
C10 C11 C12 C13 -179.15(12) . . . . ?
C10 C11 C12 C17 1.39(19) . . . . ?
C10 C11 C16 C15 178.54(11) . . . . ?
C10 C11 C16 C19 -1.24(17) . . . . ?
C11 C12 C13 C14 0.8(2) . . . . ?
C12 C11 C16 C15 -0.25(17) . . . . ?
C12 C11 C16 C19 179.98(12) . . . . ?
C12 C13 C14 C15 -0.6(2) . . . . ?
C12 C13 C14 C18 179.55(14) . . . . ?
C13 C14 C15 C16 0.0(2) . . . . ?
C14 C15 C16 C11 0.40(19) . . . . ?
C14 C15 C16 C19 -179.82(12) . . . . ?
C16 C11 C12 C13 -0.33(19) . . . . ?
C16 C11 C12 C17 -179.79(13) . . . . ?
C17 C12 C13 C14 -179.75(14) . . . . ?
C18 C14 C15 C16 179.85(13) . . . . ?
C20 N4 N5 Cu1 -177.37(7) . . . . ?
C20 N4 N5 C22 0.13(12) . . . . ?
C20 N4 B1 N2 -123.99(11) . . . . ?
C20 N4 B1 N6 117.06(11) . . . . ?
C20 C21 C22 N5 -0.68(12) . . . . ?
C20 C21 C22 C23 176.38(10) . . . . ?
C21 C22 C23 C24 -113.43(13) . . . . ?
C21 C22 C23 C28 67.17(15) . . . . ?
C22 C23 C24 C25 -178.68(10) . . . . ?
C22 C23 C24 C29 2.42(16) . . . . ?
C22 C23 C28 C27 178.24(10) . . . . ?
C22 C23 C28 C31 -1.30(16) . . . . ?
C23 C24 C25 C26 0.15(17) . . . . ?
C24 C23 C28 C27 -1.16(16) . . . . ?
C24 C23 C28 C31 179.30(10) . . . . ?
C24 C25 C26 C27 -0.58(17) . . . . ?
C24 C25 C26 C30 -178.98(11) . . . . ?
C25 C26 C27 C28 0.12(17) . . . . ?
C26 C27 C28 C23 0.74(17) . . . . ?
C26 C27 C28 C31 -179.72(11) . . . . ?
C28 C23 C24 C25 0.73(16) . . . . ?
C28 C23 C24 C29 -178.17(10) . . . . ?
C29 C24 C25 C26 179.09(10) . . . . ?
C30 C26 C27 C28 178.52(11) . . . . ?
C32 N6 N7 Cu1 172.58(7) . . . . ?
C32 N6 N7 C34 -0.15(12) . . . . ?
C32 N6 B1 N2 129.67(11) . . . . ?
C32 N6 B1 N4 -111.51(12) . . . . ?
C32 C33 C34 N7 -0.25(13) . . . . ?
C32 C33 C34 C35 -176.68(11) . . . . ?
C33 C34 C35 C36 -119.43(13) . . . . ?
C33 C34 C35 C40 64.81(16) . . . . ?
C34 C35 C36 C37 -174.65(10) . . . . ?
C34 C35 C36 C41 3.76(16) . . . . ?
C34 C35 C40 C39 174.24(10) . . . . ?
C34 C35 C40 C43 -3.97(15) . . . . ?
C35 C36 C37 C38 0.51(18) . . . . ?
C36 C35 C40 C39 -1.55(16) . . . . ?
C36 C35 C40 C43 -179.76(10) . . . . ?
C36 C37 C38 C39 -1.56(18) . . . . ?
C36 C37 C38 C42 177.74(12) . . . . ?
C37 C38 C39 C40 1.06(17) . . . . ?
C38 C39 C40 C35 0.47(17) . . . . ?
C38 C39 C40 C43 178.72(11) . . . . ?
C40 C35 C36 C37 1.07(16) . . . . ?
C40 C35 C36 C41 179.48(10) . . . . ?
C41 C36 C37 C38 -177.94(11) . . . . ?
C42 C38 C39 C40 -178.25(11) . . . . ?
B1 N2 N3 Cu1 -1.15(12) . . . . ?
B1 N2 N3 C10 176.74(9) . . . . ?
B1 N2 C8 C9 -176.74(11) . . . . ?
B1 N4 N5 Cu1 0.87(12) . . . . ?
B1 N4 N5 C22 178.37(9) . . . . ?
B1 N4 C20 C21 -178.58(10) . . . . ?
B1 N6 N7 Cu1 -0.50(12) . . . . ?
B1 N6 N7 C34 -173.24(9) . . . . ?
B1 N6 C32 C33 172.10(10) . . . . ?

_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a 200 micro/m MITIGEN holder in perfluoroether oil'
_olex2_submission_special_instructions 'No special instructions were received'

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Complex_2b
_database_code_depnum_ccdc_archive 'CCDC 1998208'
loop_
_audit_author_name
_audit_author_address
'Francisco Molina Gonzalez'
;CIQSO
Spain
;
_audit_update_record             
;
2020-05-14 deposited with the CCDC.	2020-09-18 downloaded from the CCDC.
;
_audit_creation_date             2019-07-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C74 H84 B2 Cu3 N12 O4, C3 H6 O'
_chemical_formula_sum            'C77 H90 B2 Cu3 N12 O5'
_chemical_formula_weight         1475.84
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   30.491(6)
_cell_length_b                   12.963(2)
_cell_length_c                   25.072(5)
_cell_angle_alpha                90
_cell_angle_beta                 127.131(11)
_cell_angle_gamma                90
_cell_volume                     7901(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9572
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      25.05
_cell_measurement_theta_min      2.29
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.855
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6025
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.1503 before and 0.0823 after correction. 
The Ratio of minimum to maximum transmission is 0.8085. 
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3092
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 
'Crystallized from a mixture of dichloromethane and acetone'
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.115
_exptl_crystal_size_min          0.065
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1149
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            163517
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.036
_diffrn_reflns_theta_max         25.036
_diffrn_reflns_theta_min         2.289
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Bruker D8 Quest'
_diffrn_measurement_device_type  'Bruker CHi Fixed D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed x-ray tube'
_diffrn_source_type              'Incoatec I/mS high brilliance'
_diffrn_special_details          'Twinned crystal'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5224
_reflns_number_total             6973
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker Apex3, 2017'
_computing_data_collection       'Bruker Apex3, 2017'
_computing_data_reduction        'SAINT v8.38A (Bruker, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2014)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.537
_refine_diff_density_min         -0.908
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         6973
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.1000
_refine_ls_R_factor_gt           0.0761
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1395P)²+36.8277P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2051
_refine_ls_wR_factor_ref         0.2344
_refine_special_details          
;
Disordered solvent acetone with partial occupation (50%).
SADI and SIMU restrains and DFIX constrain is applied to enhance the model.

DFIX restraint is applied to O2-H2 to prevent bond shortening.

The rest of H atoms were refined using a riding model, 
with a common U restrained to be 1.2 (1.5 for methyl groups) times
the equivalent isotropic displacement parameter of the parent atom. 
Refinement of F² against ALL reflections.  
The weighted R-factor wR and goodness of fit S are based on F², 
conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. 
and is not relevant to the choice of reflections for refinement.  
R-factors based on F² are statistically about twice 
as large as those based on F, and R-factors based 
on ALL data will be even larger.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C39-O3
 1.21 with sigma of 0.02
 H2-O2
 0.9 with sigma of 0.02
 C38-C39 \\sim C39-C40
 with sigma of 0.02
 Cu1-O2 \\sim O2-Cu2
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O3 \\sim C38 \\sim C39 \\sim C40: within 2A with sigma of 0.002 and sigma for
terminal atoms of 0.004
4. Others
 Fixed Sof: O3(0.5) C38(0.5) H38A(0.5) H38B(0.5) H38C(0.5) C39(0.5) C40(0.5)
 H40A(0.5) H40B(0.5) H40C(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C30(H30A,H30B)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2A), C7(H7), C10(H10), C13(H13), C14(H14), C19(H19), C22(H22),
 C25(H25), C26(H26), C31(H31), C34(H34)
5.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C9(H9A,H9B,H9C), C12(H12A,H12B,H12C), C18(H18A,H18B,H18C),
 C21(H21A,H21B,H21C), C24(H24A,H24B,H24C), C33(H33A,H33B,H33C), C36(H36A,H36B,
 H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C40(H40A,H40B,H40C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.54411(2) 0.30942(4) 0.58700(3) 0.0379(2) Uani 1 1 d D . . . .
Cu2 Cu 0.500000 0.500000 0.500000 0.0362(3) Uani 1 2 d DS T P . .
O1 O 0.49827(13) 0.3521(3) 0.49521(16) 0.0390(8) Uani 1 1 d . . . . .
O2 O 0.55270(15) 0.4594(3) 0.59172(17) 0.0417(8) Uani 1 1 d D . . . .
N1 N 0.62684(17) 0.1329(3) 0.6248(2) 0.0402(10) Uani 1 1 d . . . . .
N2 N 0.61215(17) 0.2253(3) 0.59158(19) 0.0385(9) Uani 1 1 d . . . . .
N3 N 0.60851(17) 0.1825(3) 0.7071(2) 0.0404(10) Uani 1 1 d . . . . .
N4 N 0.58913(17) 0.2807(3) 0.6865(2) 0.0392(9) Uani 1 1 d . . . . .
N5 N 0.53743(17) 0.0869(3) 0.6023(2) 0.0435(10) Uani 1 1 d . . . . .
N6 N 0.50598(17) 0.1701(3) 0.5647(2) 0.0402(10) Uani 1 1 d . . . . .
C1 C 0.6648(2) 0.0863(4) 0.6221(2) 0.0442(12) Uani 1 1 d . . . . .
H1 H 0.681401 0.021445 0.641499 0.053 Uiso 1 1 calc R . . . .
C2 C 0.6758(2) 0.1475(4) 0.5867(3) 0.0430(12) Uani 1 1 d . . . . .
H2A H 0.700698 0.134204 0.576621 0.052 Uiso 1 1 calc R . . . .
C3 C 0.6421(2) 0.2338(4) 0.5688(2) 0.0403(11) Uani 1 1 d . . . . .
C4 C 0.6404(2) 0.3269(4) 0.5336(3) 0.0423(12) Uani 1 1 d . . . . .
C5 C 0.6216(2) 0.3203(4) 0.4667(3) 0.0445(12) Uani 1 1 d . . . . .
C6 C 0.5965(2) 0.2235(5) 0.4264(3) 0.0545(14) Uani 1 1 d . . . . .
H6A H 0.623332 0.167157 0.448288 0.082 Uiso 1 1 calc GR . . . .
H6B H 0.586119 0.234467 0.381458 0.082 Uiso 1 1 calc GR . . . .
H6C H 0.563806 0.205600 0.423244 0.082 Uiso 1 1 calc GR . . . .
C7 C 0.6266(2) 0.4065(5) 0.4381(3) 0.0572(15) Uani 1 1 d . . . . .
H7 H 0.614661 0.402358 0.393331 0.069 Uiso 1 1 calc R . . . .
C8 C 0.6484(3) 0.4980(5) 0.4724(3) 0.0608(16) Uani 1 1 d . . . . .
C9 C 0.6560(3) 0.5904(6) 0.4406(4) 0.087(2) Uani 1 1 d . . . . .
H9A H 0.648768 0.568961 0.398495 0.130 Uiso 1 1 calc GR . . . .
H9B H 0.693816 0.615955 0.471266 0.130 Uiso 1 1 calc GR . . . .
H9C H 0.630295 0.645251 0.431812 0.130 Uiso 1 1 calc GR . . . .
C10 C 0.6647(3) 0.5050(5) 0.5373(3) 0.0579(15) Uani 1 1 d . . . . .
H10 H 0.678038 0.568963 0.560385 0.070 Uiso 1 1 calc R . . . .
C11 C 0.6618(2) 0.4204(4) 0.5693(3) 0.0495(13) Uani 1 1 d . . . . .
C12 C 0.6837(3) 0.4288(4) 0.6417(3) 0.0555(15) Uani 1 1 d . . . . .
H12A H 0.652761 0.432202 0.644070 0.083 Uiso 1 1 calc GR . . . .
H12B H 0.705999 0.491410 0.661414 0.083 Uiso 1 1 calc GR . . . .
H12C H 0.706320 0.368312 0.666471 0.083 Uiso 1 1 calc GR . . . .
C13 C 0.6356(2) 0.1757(4) 0.7737(3) 0.0496(13) Uani 1 1 d . . . . .
H13 H 0.652933 0.115489 0.800024 0.060 Uiso 1 1 calc R . . . .
C14 C 0.6340(2) 0.2690(4) 0.7970(3) 0.0505(13) Uani 1 1 d . . . . .
H14 H 0.649885 0.286673 0.842076 0.061 Uiso 1 1 calc R . . . .
C15 C 0.6044(2) 0.3336(4) 0.7413(2) 0.0411(11) Uani 1 1 d . . . . .
C16 C 0.5921(2) 0.4441(4) 0.7397(2) 0.0433(12) Uani 1 1 d . . . . .
C17 C 0.6361(2) 0.5148(4) 0.7726(2) 0.0450(12) Uani 1 1 d . . . . .
C18 C 0.6942(2) 0.4811(5) 0.8069(3) 0.0595(15) Uani 1 1 d . . . . .
H18A H 0.708263 0.449802 0.850104 0.089 Uiso 1 1 calc GR . . . .
H18B H 0.716843 0.541013 0.814201 0.089 Uiso 1 1 calc GR . . . .
H18C H 0.695645 0.430482 0.778997 0.089 Uiso 1 1 calc GR . . . .
C19 C 0.6242(3) 0.6187(4) 0.7711(3) 0.0524(14) Uani 1 1 d . . . . .
H19 H 0.653724 0.666702 0.792979 0.063 Uiso 1 1 calc R . . . .
C20 C 0.5711(3) 0.6553(5) 0.7392(3) 0.0526(14) Uani 1 1 d . . . . .
C21 C 0.5602(3) 0.7692(5) 0.7367(3) 0.0694(18) Uani 1 1 d . . . . .
H21A H 0.589170 0.800774 0.779708 0.104 Uiso 1 1 calc GR . . . .
H21B H 0.524458 0.779782 0.727768 0.104 Uiso 1 1 calc GR . . . .
H21C H 0.559805 0.801232 0.701023 0.104 Uiso 1 1 calc GR . . . .
C22 C 0.5290(3) 0.5841(5) 0.7075(3) 0.0567(15) Uani 1 1 d . . . . .
H22 H 0.492249 0.607799 0.684775 0.068 Uiso 1 1 calc R . . . .
C23 C 0.5382(2) 0.4791(5) 0.7076(3) 0.0496(13) Uani 1 1 d . . . . .
C24 C 0.4897(2) 0.4059(5) 0.6712(3) 0.0622(16) Uani 1 1 d . . . . .
H24A H 0.474722 0.402252 0.623913 0.093 Uiso 1 1 calc GR . . . .
H24B H 0.461243 0.430867 0.674718 0.093 Uiso 1 1 calc GR . . . .
H24C H 0.501792 0.337062 0.691212 0.093 Uiso 1 1 calc GR . . . .
C25 C 0.5060(2) 0.0019(4) 0.5798(3) 0.0469(13) Uani 1 1 d . . . . .
H25 H 0.518194 -0.065589 0.597583 0.056 Uiso 1 1 calc R . . . .
C26 C 0.4539(2) 0.0281(4) 0.5274(3) 0.0494(13) Uani 1 1 d . . . . .
H26 H 0.423165 -0.016729 0.501693 0.059 Uiso 1 1 calc R . . . .
C27 C 0.4549(2) 0.1338(4) 0.5190(2) 0.0417(12) Uani 1 1 d . . . . .
C28 C 0.4076(2) 0.1952(4) 0.4642(2) 0.0421(12) Uani 1 1 d . . . . .
C29 C 0.4130(2) 0.2578(4) 0.4223(2) 0.0440(12) Uani 1 1 d . . . . .
C30 C 0.4681(2) 0.2841(4) 0.4389(3) 0.0429(12) Uani 1 1 d . . . . .
H30A H 0.489429 0.220036 0.449051 0.051 Uiso 1 1 calc R . . . .
H30B H 0.462604 0.317361 0.399791 0.051 Uiso 1 1 calc R . . . .
C31 C 0.3658(2) 0.2958(4) 0.3631(2) 0.0460(13) Uani 1 1 d . . . . .
H31 H 0.369567 0.337538 0.334939 0.055 Uiso 1 1 calc R . . . .
C32 C 0.3136(2) 0.2748(4) 0.3438(3) 0.0546(15) Uani 1 1 d . . . . .
C33 C 0.2627(3) 0.3100(5) 0.2773(3) 0.074(2) Uani 1 1 d . . . . .
H33A H 0.270954 0.372794 0.263166 0.110 Uiso 1 1 calc GR . . . .
H33B H 0.233423 0.324474 0.281721 0.110 Uiso 1 1 calc GR . . . .
H33C H 0.250506 0.255738 0.243895 0.110 Uiso 1 1 calc GR . . . .
C34 C 0.3098(2) 0.2212(5) 0.3885(3) 0.0545(15) Uani 1 1 d . . . . .
H34 H 0.274448 0.210851 0.377845 0.065 Uiso 1 1 calc R . . . .
C35 C 0.3558(2) 0.1816(4) 0.4487(3) 0.0472(13) Uani 1 1 d . . . . .
C36 C 0.3468(3) 0.1252(5) 0.4945(3) 0.0602(15) Uani 1 1 d . . . . .
H36A H 0.343430 0.051074 0.485096 0.090 Uiso 1 1 calc GR . . . .
H36B H 0.313116 0.150525 0.486639 0.090 Uiso 1 1 calc GR . . . .
H36C H 0.378219 0.137654 0.541172 0.090 Uiso 1 1 calc GR . . . .
C37 C 0.6263(2) -0.0109(4) 0.6968(3) 0.0524(14) Uani 1 1 d . . . . .
H37A H 0.665853 -0.002079 0.731613 0.079 Uiso 1 1 calc GR . . . .
H37B H 0.620104 -0.064127 0.665203 0.079 Uiso 1 1 calc GR . . . .
H37C H 0.608726 -0.031727 0.717446 0.079 Uiso 1 1 calc GR . . . .
B1 B 0.6002(3) 0.0961(4) 0.6578(3) 0.0447(14) Uani 1 1 d . . . . .
O3 O 0.7651(4) 0.4126(8) 0.4910(6) 0.084(3) Uani 0.5 1 d D U . . .
C38 C 0.7863(6) 0.3316(13) 0.5925(10) 0.096(3) Uani 0.5 1 d D U . . .
H38A H 0.756265 0.339604 0.596264 0.144 Uiso 0.5 1 calc GR . . . .
H38B H 0.821639 0.335226 0.637091 0.144 Uiso 0.5 1 calc GR . . . .
H38C H 0.782892 0.264693 0.572137 0.144 Uiso 0.5 1 calc GR . . . .
C39 C 0.7832(6) 0.4157(11) 0.5499(9) 0.086(3) Uani 0.5 1 d D U . . .
C40 C 0.8062(6) 0.5075(12) 0.5926(9) 0.085(3) Uani 0.5 1 d D U . . .
H40A H 0.845004 0.495438 0.629590 0.128 Uiso 0.5 1 calc GR . . . .
H40B H 0.785864 0.521725 0.610700 0.128 Uiso 0.5 1 calc GR . . . .
H40C H 0.803026 0.566749 0.566243 0.128 Uiso 0.5 1 calc GR . . . .
H2 H 0.562(3) 0.495(5) 0.627(2) 0.07(2) Uiso 1 1 d 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 Cu2 3.0213(7) . ?
Cu1 O1 1.916(3) . ?
Cu1 O2 1.955(4) . ?
Cu1 N2 2.285(4) . ?
Cu1 N4 2.028(4) . ?
Cu1 N6 2.035(4) . ?
Cu2 O1 1.919(3) . ?
Cu2 O1 1.919(3) 5_666 ?
Cu2 O2 1.920(3) . ?
Cu2 O2 1.920(3) 5_666 ?
O1 C30 1.431(6) . ?
N1 N2 1.370(6) . ?
N1 C1 1.344(7) . ?
N1 B1 1.544(8) . ?
N2 C3 1.341(7) . ?
N3 N4 1.366(6) . ?
N3 C13 1.348(7) . ?
N3 B1 1.571(7) . ?
N4 C15 1.343(7) . ?
N5 N6 1.371(6) . ?
N5 C25 1.341(6) . ?
N5 B1 1.548(7) . ?
N6 C27 1.344(6) . ?
C1 C2 1.374(8) . ?
C2 C3 1.397(7) . ?
C3 C4 1.478(7) . ?
C4 C5 1.409(8) . ?
C4 C11 1.411(8) . ?
C5 C6 1.499(8) . ?
C5 C7 1.385(8) . ?
C7 C8 1.377(9) . ?
C8 C9 1.531(9) . ?
C8 C10 1.389(9) . ?
C10 C11 1.393(8) . ?
C11 C12 1.514(8) . ?
C13 C14 1.357(8) . ?
C14 C15 1.394(7) . ?
C15 C16 1.475(8) . ?
C16 C17 1.408(8) . ?
C16 C23 1.400(8) . ?
C17 C18 1.494(8) . ?
C17 C19 1.390(8) . ?
C19 C20 1.387(8) . ?
C20 C21 1.507(8) . ?
C20 C22 1.378(9) . ?
C22 C23 1.391(8) . ?
C23 C24 1.513(9) . ?
C25 C26 1.358(8) . ?
C26 C27 1.389(7) . ?
C27 C28 1.486(7) . ?
C28 C29 1.415(7) . ?
C28 C35 1.392(8) . ?
C29 C30 1.504(8) . ?
C29 C31 1.392(7) . ?
C31 C32 1.383(9) . ?
C32 C33 1.509(8) . ?
C32 C34 1.381(9) . ?
C34 C35 1.398(8) . ?
C35 C36 1.516(8) . ?
C37 B1 1.604(7) . ?
O3 C39 1.226(15) . ?
C38 C39 1.489(18) . ?
C39 C40 1.466(18) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 Cu2 38.06(10) . . ?
O1 Cu1 O2 76.08(14) . . ?
O1 Cu1 N2 100.40(15) . . ?
O1 Cu1 N4 172.61(16) . . ?
O1 Cu1 N6 92.58(15) . . ?
O2 Cu1 Cu2 38.36(10) . . ?
O2 Cu1 N2 112.79(15) . . ?
O2 Cu1 N4 98.14(15) . . ?
O2 Cu1 N6 158.79(16) . . ?
N2 Cu1 Cu2 114.95(10) . . ?
N4 Cu1 Cu2 135.56(12) . . ?
N4 Cu1 N2 86.02(16) . . ?
N4 Cu1 N6 91.45(16) . . ?
N6 Cu1 Cu2 126.57(11) . . ?
N6 Cu1 N2 86.61(16) . . ?
Cu1 Cu2 Cu1 180.0 . 5_666 ?
O1 Cu2 Cu1 38.00(10) 5_666 5_666 ?
O1 Cu2 Cu1 142.00(9) . 5_666 ?
O1 Cu2 Cu1 38.00(9) . . ?
O1 Cu2 Cu1 142.00(10) 5_666 . ?
O1 Cu2 O1 180.0 . 5_666 ?
O1 Cu2 O2 103.15(14) 5_666 . ?
O1 Cu2 O2 76.85(14) 5_666 5_666 ?
O1 Cu2 O2 76.85(14) . . ?
O1 Cu2 O2 103.15(14) . 5_666 ?
O2 Cu2 Cu1 39.20(11) 5_666 5_666 ?
O2 Cu2 Cu1 140.81(11) 5_666 . ?
O2 Cu2 Cu1 140.80(11) . 5_666 ?
O2 Cu2 Cu1 39.19(11) . . ?
O2 Cu2 O2 180.0 . 5_666 ?
Cu1 O1 Cu2 103.94(15) . . ?
C30 O1 Cu1 125.1(3) . . ?
C30 O1 Cu2 130.9(3) . . ?
Cu2 O2 Cu1 102.45(17) . . ?
N2 N1 B1 120.8(4) . . ?
C1 N1 N2 109.7(4) . . ?
C1 N1 B1 129.5(4) . . ?
N1 N2 Cu1 113.7(3) . . ?
C3 N2 Cu1 140.3(3) . . ?
C3 N2 N1 105.9(4) . . ?
N4 N3 B1 122.7(4) . . ?
C13 N3 N4 109.3(4) . . ?
C13 N3 B1 128.0(4) . . ?
N3 N4 Cu1 116.9(3) . . ?
C15 N4 Cu1 136.4(3) . . ?
C15 N4 N3 106.6(4) . . ?
N6 N5 B1 122.0(4) . . ?
C25 N5 N6 109.4(4) . . ?
C25 N5 B1 128.5(4) . . ?
N5 N6 Cu1 117.5(3) . . ?
C27 N6 Cu1 136.1(3) . . ?
C27 N6 N5 106.3(4) . . ?
N1 C1 C2 109.0(4) . . ?
C1 C2 C3 104.5(5) . . ?
N2 C3 C2 110.8(5) . . ?
N2 C3 C4 122.3(5) . . ?
C2 C3 C4 126.8(5) . . ?
C5 C4 C3 120.3(5) . . ?
C5 C4 C11 120.4(5) . . ?
C11 C4 C3 119.1(5) . . ?
C4 C5 C6 121.9(5) . . ?
C7 C5 C4 118.3(5) . . ?
C7 C5 C6 119.8(5) . . ?
C8 C7 C5 122.2(6) . . ?
C7 C8 C9 121.1(6) . . ?
C7 C8 C10 119.0(5) . . ?
C10 C8 C9 119.9(6) . . ?
C8 C10 C11 121.4(6) . . ?
C4 C11 C12 121.5(5) . . ?
C10 C11 C4 118.5(5) . . ?
C10 C11 C12 119.9(5) . . ?
N3 C13 C14 108.7(5) . . ?
C13 C14 C15 105.9(5) . . ?
N4 C15 C14 109.5(5) . . ?
N4 C15 C16 122.8(4) . . ?
C14 C15 C16 127.7(5) . . ?
C17 C16 C15 118.6(5) . . ?
C23 C16 C15 121.4(5) . . ?
C23 C16 C17 119.9(5) . . ?
C16 C17 C18 121.8(5) . . ?
C19 C17 C16 118.3(5) . . ?
C19 C17 C18 119.9(5) . . ?
C20 C19 C17 122.8(6) . . ?
C19 C20 C21 120.7(6) . . ?
C22 C20 C19 117.4(5) . . ?
C22 C20 C21 121.8(6) . . ?
C20 C22 C23 122.6(6) . . ?
C16 C23 C24 121.6(5) . . ?
C22 C23 C16 118.9(6) . . ?
C22 C23 C24 119.4(5) . . ?
N5 C25 C26 108.9(5) . . ?
C25 C26 C27 105.9(5) . . ?
N6 C27 C26 109.6(5) . . ?
N6 C27 C28 125.4(4) . . ?
C26 C27 C28 124.8(5) . . ?
C29 C28 C27 120.7(5) . . ?
C35 C28 C27 119.6(5) . . ?
C35 C28 C29 119.2(5) . . ?
C28 C29 C30 122.4(5) . . ?
C31 C29 C28 119.0(5) . . ?
C31 C29 C30 118.6(5) . . ?
O1 C30 C29 111.1(4) . . ?
C32 C31 C29 122.3(5) . . ?
C31 C32 C33 121.8(6) . . ?
C34 C32 C31 117.3(5) . . ?
C34 C32 C33 120.9(6) . . ?
C32 C34 C35 122.7(6) . . ?
C28 C35 C34 119.0(5) . . ?
C28 C35 C36 122.8(5) . . ?
C34 C35 C36 118.2(5) . . ?
N1 B1 N3 108.3(4) . . ?
N1 B1 N5 107.9(4) . . ?
N1 B1 C37 111.5(5) . . ?
N3 B1 C37 110.6(4) . . ?
N5 B1 N3 106.7(5) . . ?
N5 B1 C37 111.7(4) . . ?
O3 C39 C38 128.9(16) . . ?
O3 C39 C40 125.2(15) . . ?
C40 C39 C38 105.9(15) . . ?

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
Cu1 O1 C30 C29 85.8(5) . . . . ?
Cu1 N2 C3 C2 -175.3(4) . . . . ?
Cu1 N2 C3 C4 8.2(8) . . . . ?
Cu1 N4 C15 C14 177.1(4) . . . . ?
Cu1 N4 C15 C16 -4.9(8) . . . . ?
Cu1 N6 C27 C26 178.1(4) . . . . ?
Cu1 N6 C27 C28 2.9(9) . . . . ?
Cu2 O1 C30 C29 -89.4(5) . . . . ?
N1 N2 C3 C2 0.4(5) . . . . ?
N1 N2 C3 C4 -176.2(4) . . . . ?
N1 C1 C2 C3 0.3(5) . . . . ?
N2 N1 C1 C2 -0.1(5) . . . . ?
N2 N1 B1 N3 -55.1(6) . . . . ?
N2 N1 B1 N5 59.9(6) . . . . ?
N2 N1 B1 C37 -177.0(4) . . . . ?
N2 C3 C4 C5 -117.7(6) . . . . ?
N2 C3 C4 C11 67.3(7) . . . . ?
N3 N4 C15 C14 0.5(6) . . . . ?
N3 N4 C15 C16 178.5(5) . . . . ?
N3 C13 C14 C15 0.2(7) . . . . ?
N4 N3 C13 C14 0.1(7) . . . . ?
N4 N3 B1 N1 59.0(6) . . . . ?
N4 N3 B1 N5 -56.9(6) . . . . ?
N4 N3 B1 C37 -178.6(5) . . . . ?
N4 C15 C16 C17 -113.4(6) . . . . ?
N4 C15 C16 C23 68.2(7) . . . . ?
N5 N6 C27 C26 -0.3(6) . . . . ?
N5 N6 C27 C28 -175.5(5) . . . . ?
N5 C25 C26 C27 -0.3(7) . . . . ?
N6 N5 C25 C26 0.1(7) . . . . ?
N6 N5 B1 N1 -60.4(6) . . . . ?
N6 N5 B1 N3 55.7(6) . . . . ?
N6 N5 B1 C37 176.6(5) . . . . ?
N6 C27 C28 C29 49.1(8) . . . . ?
N6 C27 C28 C35 -138.7(5) . . . . ?
C1 N1 N2 Cu1 176.8(3) . . . . ?
C1 N1 N2 C3 -0.2(5) . . . . ?
C1 N1 B1 N3 125.6(5) . . . . ?
C1 N1 B1 N5 -119.3(5) . . . . ?
C1 N1 B1 C37 3.7(7) . . . . ?
C1 C2 C3 N2 -0.4(6) . . . . ?
C1 C2 C3 C4 175.9(5) . . . . ?
C2 C3 C4 C5 66.3(7) . . . . ?
C2 C3 C4 C11 -108.6(6) . . . . ?
C3 C4 C5 C6 7.6(8) . . . . ?
C3 C4 C5 C7 -172.7(5) . . . . ?
C3 C4 C11 C10 174.1(5) . . . . ?
C3 C4 C11 C12 -3.4(8) . . . . ?
C4 C5 C7 C8 -1.0(9) . . . . ?
C5 C4 C11 C10 -0.8(8) . . . . ?
C5 C4 C11 C12 -178.4(5) . . . . ?
C5 C7 C8 C9 177.0(6) . . . . ?
C5 C7 C8 C10 -1.5(10) . . . . ?
C6 C5 C7 C8 178.7(6) . . . . ?
C7 C8 C10 C11 3.0(10) . . . . ?
C8 C10 C11 C4 -1.8(9) . . . . ?
C8 C10 C11 C12 175.7(6) . . . . ?
C9 C8 C10 C11 -175.5(6) . . . . ?
C11 C4 C5 C6 -177.6(5) . . . . ?
C11 C4 C5 C7 2.2(8) . . . . ?
C13 N3 N4 Cu1 -177.7(4) . . . . ?
C13 N3 N4 C15 -0.4(6) . . . . ?
C13 N3 B1 N1 -119.2(6) . . . . ?
C13 N3 B1 N5 124.9(5) . . . . ?
C13 N3 B1 C37 3.3(8) . . . . ?
C13 C14 C15 N4 -0.4(7) . . . . ?
C13 C14 C15 C16 -178.3(5) . . . . ?
C14 C15 C16 C17 64.3(8) . . . . ?
C14 C15 C16 C23 -114.2(6) . . . . ?
C15 C16 C17 C18 2.0(7) . . . . ?
C15 C16 C17 C19 -179.6(5) . . . . ?
C15 C16 C23 C22 -179.9(5) . . . . ?
C15 C16 C23 C24 -2.1(8) . . . . ?
C16 C17 C19 C20 0.5(8) . . . . ?
C17 C16 C23 C22 1.7(8) . . . . ?
C17 C16 C23 C24 179.4(5) . . . . ?
C17 C19 C20 C21 -177.5(5) . . . . ?
C17 C19 C20 C22 -0.4(8) . . . . ?
C18 C17 C19 C20 178.9(5) . . . . ?
C19 C20 C22 C23 1.0(8) . . . . ?
C20 C22 C23 C16 -1.6(8) . . . . ?
C20 C22 C23 C24 -179.4(5) . . . . ?
C21 C20 C22 C23 178.0(5) . . . . ?
C23 C16 C17 C18 -179.5(5) . . . . ?
C23 C16 C17 C19 -1.1(7) . . . . ?
C25 N5 N6 Cu1 -178.6(4) . . . . ?
C25 N5 N6 C27 0.1(6) . . . . ?
C25 N5 B1 N1 114.7(6) . . . . ?
C25 N5 B1 N3 -129.2(5) . . . . ?
C25 N5 B1 C37 -8.3(8) . . . . ?
C25 C26 C27 N6 0.4(7) . . . . ?
C25 C26 C27 C28 175.6(5) . . . . ?
C26 C27 C28 C29 -125.4(6) . . . . ?
C26 C27 C28 C35 46.8(8) . . . . ?
C27 C28 C29 C30 -13.5(7) . . . . ?
C27 C28 C29 C31 165.9(5) . . . . ?
C27 C28 C35 C34 -165.7(5) . . . . ?
C27 C28 C35 C36 14.2(8) . . . . ?
C28 C29 C30 O1 -69.3(6) . . . . ?
C28 C29 C31 C32 0.2(8) . . . . ?
C29 C28 C35 C34 6.6(7) . . . . ?
C29 C28 C35 C36 -173.5(5) . . . . ?
C29 C31 C32 C33 -175.6(5) . . . . ?
C29 C31 C32 C34 5.3(8) . . . . ?
C30 C29 C31 C32 179.7(5) . . . . ?
C31 C29 C30 O1 111.2(5) . . . . ?
C31 C32 C34 C35 -5.0(9) . . . . ?
C32 C34 C35 C28 -0.9(8) . . . . ?
C32 C34 C35 C36 179.2(5) . . . . ?
C33 C32 C34 C35 175.9(5) . . . . ?
C35 C28 C29 C30 174.3(5) . . . . ?
C35 C28 C29 C31 -6.3(7) . . . . ?
B1 N1 N2 Cu1 -2.7(5) . . . . ?
B1 N1 N2 C3 -179.6(4) . . . . ?
B1 N1 C1 C2 179.3(5) . . . . ?
B1 N3 N4 Cu1 3.8(6) . . . . ?
B1 N3 N4 C15 -178.8(5) . . . . ?
B1 N3 C13 C14 178.4(5) . . . . ?
B1 N5 N6 Cu1 -2.7(6) . . . . ?
B1 N5 N6 C27 176.0(5) . . . . ?
B1 N5 C25 C26 -175.4(5) . . . . ?

_smtbx_masks_special_details     
;    
The voids contain disordered solvent at partial occupancy. A
satisfactory disorder model for the solvent was not found, and therefore 
the OLEX2 Solvent Mask routine was used to mask out the disordered density.
(Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, 
J.A.K. & Puschmann, H.(2009), J. Appl.Cryst. 42, 339-341.)
;

loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.431 0.250 138.4 26.3 ?
2 0.000 0.569 0.750 138.4 26.3 ?
3 0.250 0.250 0.500 24.9 0.0 None
4 0.250 0.750 1.000 24.9 0.0 None
5 0.500 0.069 0.750 138.4 26.3 ?
6 0.500 0.931 0.250 138.4 26.3 ?
7 0.750 0.250 1.000 24.9 0.0 ?
8 0.750 0.750 0.500 24.9 0.0 ?


_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a 150 micro/m MITEGEN holder in perfluoroether oil'
_olex2_submission_special_instructions 'No special instructions were received'

#==============================================================================0

# start Validation Reply Form
_vrf_PLAT420_Complex_2b          
;
PROBLEM: D-H Without Acceptor       O2       --H2       .     Please Check 
RESPONSE: Not suitable classical acceptor atoms in its surrondings by geometry,
directed towards the center of an aromatic phenyl ring
likely forming a O-H...pi interaction.
;
_vrf_PLAT973_Complex_2b          
;
PROBLEM: Check Calcd Positive Resid. Density on       Cu2       1.68 eA-3  
RESPONSE: Arisen from the presence of a minority twin which was not possible
to index and model due to the lack of data. 
However, this does not indicate an incorrect atom-type assignment.
;

# End Validation Reply Form
#==============================================================================0


###END






