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

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

data_trp121813_0ma
_database_code_depnum_ccdc_archive 'CCDC 1518561'
_audit_update_record             
;
2016-11-22 deposited with the CCDC.
2017-01-17 downloaded from the CCDC.
;

_audit_creation_date             2013-12-20T10:09:00-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 trp121813
;
_chemical_name_common            trp121813
_chemical_formula_moiety         'C35 H54 B Cu N7 O3'
_chemical_formula_sum            'C35 H54 B Cu N7 O3'
_chemical_formula_weight         695.2
_chemical_absolute_configuration ad

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_Int_Tables_number      4
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'



_cell_length_a                   11.3921(4)
_cell_length_b                   10.0553(4)
_cell_length_c                   16.8141(7)
_cell_angle_alpha                90
_cell_angle_beta                 98.477(2)
_cell_angle_gamma                90
_cell_volume                     1905.03(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    197
_cell_measurement_theta_min      3
_cell_measurement_theta_max      20

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             742
_exptl_special_details           
;
 10 sec., 0.5 deg., 40 mm
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.615
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_absorpt_correction_T_min  0.8974
_exptl_absorpt_correction_T_max  0.9699

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_av_R_equivalents  0.0723
_diffrn_reflns_av_unetI/netI     0.0802
_diffrn_reflns_number            51079
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.33
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.969
_reflns_number_total             9047
_reflns_number_gt                7266
_reflns_threshold_expression     >2σ(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 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 > 2σ(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.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0646P)²+4.8987P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         9047
_refine_ls_number_parameters     439
_refine_ls_number_restraints     115
_refine_ls_R_factor_all          0.0976
_refine_ls_R_factor_gt           0.0738
_refine_ls_wR_factor_ref         0.1712
_refine_ls_wR_factor_gt          0.1592
_refine_ls_goodness_of_fit_ref   1.08
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.035(18)
_refine_diff_density_max         1.731
_refine_diff_density_min         -1.01
_refine_diff_density_rms         0.111

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 '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'

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2076(6) 0.0615(6) -0.0130(3) 0.0321(14) Uani 1 1 d . . .
H1 H 0.2492 0.0433 -0.0567 0.039 Uiso 1 1 calc R . .
C2 C 0.0987(5) 0.0162(6) -0.0056(3) 0.0286(13) Uani 1 1 d . . .
H2 H 0.0493 -0.0378 -0.0429 0.034 Uiso 1 1 calc R . .
C3 C 0.0729(4) 0.0637(5) 0.0672(3) 0.0197(10) Uani 1 1 d U . .
C4 C -0.0378(4) 0.0360(5) 0.1049(3) 0.0235(11) Uani 1 1 d U . .
C5 C -0.0085(5) 0.0066(6) 0.1937(3) 0.0276(12) Uani 1 1 d . . .
H5A H 0.0424 -0.0723 0.2016 0.041 Uiso 1 1 calc R . .
H5B H -0.0819 -0.0098 0.2159 0.041 Uiso 1 1 calc R . .
H5C H 0.0332 0.0827 0.2211 0.041 Uiso 1 1 calc R . .
C6 C -0.1222(5) 0.1575(5) 0.0904(3) 0.0262(12) Uani 1 1 d . . .
H6A H -0.1947 0.1397 0.1136 0.039 Uiso 1 1 calc R . .
H6B H -0.1427 0.1732 0.0325 0.039 Uiso 1 1 calc R . .
H6C H -0.0826 0.2363 0.1161 0.039 Uiso 1 1 calc R . .
C7 C -0.1046(6) -0.0838(6) 0.0627(4) 0.0342(14) Uani 1 1 d . . .
H7A H -0.0519 -0.1613 0.0668 0.051 Uiso 1 1 calc R . .
H7B H -0.1303 -0.0625 0.0059 0.051 Uiso 1 1 calc R . .
H7C H -0.1742 -0.1039 0.0886 0.051 Uiso 1 1 calc R . .
C8 C 0.4217(5) 0.4448(6) 0.0429(4) 0.0266(12) Uani 1 1 d . . .
H8 H 0.4719 0.4275 0.0037 0.032 Uiso 1 1 calc R . .
C9 C 0.3946(5) 0.5674(5) 0.0699(3) 0.0262(12) Uani 1 1 d . . .
H9 H 0.4208 0.6509 0.0527 0.031 Uiso 1 1 calc R . .
C10 C 0.3204(4) 0.5456(5) 0.1278(3) 0.0185(10) Uani 1 1 d . . .
C11 C 0.2655(4) 0.6489(5) 0.1764(3) 0.0199(10) Uani 1 1 d . . .
C12 C 0.3127(5) 0.6326(6) 0.2660(3) 0.0281(12) Uani 1 1 d . . .
H12A H 0.3001 0.5408 0.2824 0.042 Uiso 1 1 calc R . .
H12B H 0.2704 0.6935 0.2973 0.042 Uiso 1 1 calc R . .
H12C H 0.3977 0.653 0.2755 0.042 Uiso 1 1 calc R . .
C13 C 0.1292(4) 0.6369(5) 0.1624(3) 0.0237(11) Uani 1 1 d . . .
H13A H 0.0991 0.6563 0.106 0.035 Uiso 1 1 calc R . .
H13B H 0.0955 0.7003 0.1971 0.035 Uiso 1 1 calc R . .
H13C H 0.1065 0.5463 0.1754 0.035 Uiso 1 1 calc R . .
C14 C 0.2994(5) 0.7891(5) 0.1502(4) 0.0266(12) Uani 1 1 d . . .
H14A H 0.3855 0.8009 0.1628 0.04 Uiso 1 1 calc R . .
H14B H 0.2594 0.8561 0.1789 0.04 Uiso 1 1 calc R . .
H14C H 0.2749 0.7993 0.0922 0.04 Uiso 1 1 calc R . .
C15 C 0.5319(4) 0.0802(5) 0.1771(3) 0.0227(11) Uani 1 1 d U . .
H15 H 0.5889 0.0651 0.1423 0.027 Uiso 1 1 calc R . .
C16 C 0.5432(4) 0.0431(5) 0.2550(3) 0.0199(10) Uani 1 1 d U . .
H16 H 0.6089 -0.0016 0.2849 0.024 Uiso 1 1 calc R . .
C17 C 0.4378(4) 0.0839(5) 0.2833(3) 0.0161(9) Uani 1 1 d U . .
C18 C 0.4069(4) 0.0665(5) 0.3668(3) 0.0190(10) Uani 1 1 d U . .
C19 C 0.2782(5) 0.0366(5) 0.3643(3) 0.0225(11) Uani 1 1 d . . .
H19A H 0.2309 0.1083 0.336 0.034 Uiso 1 1 calc R . .
H19B H 0.2599 0.0297 0.4194 0.034 Uiso 1 1 calc R . .
H19C H 0.2592 -0.0476 0.3361 0.034 Uiso 1 1 calc R . .
C20 C 0.4407(5) 0.1981(5) 0.4146(3) 0.0253(12) Uani 1 1 d . . .
H20A H 0.5267 0.2119 0.42 0.038 Uiso 1 1 calc R . .
H20B H 0.4169 0.1914 0.4682 0.038 Uiso 1 1 calc R . .
H20C H 0.3997 0.2733 0.3857 0.038 Uiso 1 1 calc R . .
C21 C 0.4778(5) -0.0489(6) 0.4095(3) 0.0283(12) Uani 1 1 d . . .
H21A H 0.4592 -0.131 0.3789 0.043 Uiso 1 1 calc R . .
H21B H 0.4568 -0.0594 0.4636 0.043 Uiso 1 1 calc R . .
H21C H 0.5629 -0.0301 0.4134 0.043 Uiso 1 1 calc R . .
C22 C 0.0401(4) 0.4494(5) 0.3249(3) 0.0153(9) Uani 1 1 d U . .
C23 C 0.0945(4) 0.5040(5) 0.3992(3) 0.0164(10) Uani 1 1 d U . .
H23 H 0.1727 0.4778 0.4211 0.02 Uiso 1 1 calc R . .
C24 C 0.0353(5) 0.5936(5) 0.4391(3) 0.0190(10) Uani 1 1 d U . .
C25 C -0.0867(5) 0.6335(6) 0.4032(3) 0.0266(12) Uani 1 1 d U . .
C26 C -0.1467(5) 0.5596(5) 0.3329(3) 0.0256(12) Uani 1 1 d . . .
C27 C -0.0821(4) 0.4746(5) 0.2942(3) 0.0188(10) Uani 1 1 d . . .
H27 H -0.118 0.4315 0.2464 0.023 Uiso 1 1 calc R . .
C28 C 0.0943(5) 0.6553(6) 0.5175(3) 0.0224(11) Uani 1 1 d U . .
C29 C 0.2123(5) 0.5880(6) 0.5493(4) 0.0333(13) Uani 1 1 d . . .
H29A H 0.198 0.4949 0.562 0.05 Uiso 1 1 calc R . .
H29B H 0.2495 0.6339 0.598 0.05 Uiso 1 1 calc R . .
H29C H 0.265 0.5922 0.5082 0.05 Uiso 1 1 calc R . .
C30 C 0.1209(6) 0.8017(6) 0.5029(4) 0.0300(13) Uani 1 1 d U . .
H30A H 0.1791 0.8079 0.4655 0.045 Uiso 1 1 calc R . .
H30B H 0.1532 0.8439 0.554 0.045 Uiso 1 1 calc R . .
H30C H 0.0476 0.8469 0.4798 0.045 Uiso 1 1 calc R . .
C31 C 0.0132(5) 0.6452(6) 0.5835(3) 0.0288(12) Uani 1 1 d . . .
H31A H -0.0656 0.6802 0.5627 0.043 Uiso 1 1 calc R . .
H31B H 0.0476 0.6972 0.6305 0.043 Uiso 1 1 calc R . .
H31C H 0.0064 0.5519 0.5991 0.043 Uiso 1 1 calc R . .
C32 C -0.2793(5) 0.5830(6) 0.3047(3) 0.0313(13) Uani 1 1 d . . .
C33 C -0.2985(6) 0.7212(7) 0.2682(4) 0.0493(19) Uani 1 1 d . . .
H33A H -0.2555 0.729 0.222 0.074 Uiso 1 1 calc R . .
H33B H -0.269 0.7882 0.3086 0.074 Uiso 1 1 calc R . .
H33C H -0.3834 0.7355 0.2504 0.074 Uiso 1 1 calc R . .
C34 C -0.3482(6) 0.5654(9) 0.3763(4) 0.0480(19) Uani 1 1 d . . .
H34A H -0.3188 0.6293 0.4186 0.072 Uiso 1 1 calc R . .
H34B H -0.3366 0.4748 0.3975 0.072 Uiso 1 1 calc R . .
H34C H -0.4329 0.5809 0.3585 0.072 Uiso 1 1 calc R . .
C35 C -0.3295(5) 0.4817(7) 0.2407(4) 0.0375(15) Uani 1 1 d . . .
H35A H -0.4154 0.4944 0.2271 0.056 Uiso 1 1 calc R . .
H35B H -0.3133 0.3915 0.2615 0.056 Uiso 1 1 calc R . .
H35C H -0.292 0.4943 0.1924 0.056 Uiso 1 1 calc R . .
N1 N 0.2487(4) 0.1372(4) 0.0516(3) 0.0210(9) Uani 1 1 d U . .
N2 N 0.1649(4) 0.1386(4) 0.1017(2) 0.0193(9) Uani 1 1 d . . .
N3 N 0.3650(4) 0.3521(5) 0.0814(2) 0.0207(9) Uani 1 1 d U . .
N4 N 0.3014(3) 0.4130(4) 0.1354(2) 0.0151(8) Uani 1 1 d U . .
N5 N 0.4272(4) 0.1418(4) 0.1567(2) 0.0203(9) Uani 1 1 d . . .
N6 N 0.3690(4) 0.1464(4) 0.2223(2) 0.0167(8) Uani 1 1 d U . .
N7 N 0.1018(3) 0.3699(4) 0.2830(2) 0.0138(8) Uani 1 1 d . . .
O1 O -0.1353(4) 0.7287(5) 0.4314(3) 0.0449(11) Uani 1 1 d U . .
O2 O 0.0594(3) 0.3223(3) 0.2123(2) 0.0183(7) Uani 1 1 d U . .
O3 O 0.2113(3) 0.3376(3) 0.3065(2) 0.0178(7) Uani 1 1 d U . .
B1 B 0.3716(5) 0.2010(6) 0.0751(4) 0.0207(13) Uani 1 1 d . . .
H1A H 0.4227 0.1775 0.0336 0.025 Uiso 1 1 calc R . .
Cu1 Cu 0.21586(5) 0.24231(6) 0.20131(3) 0.01674(14) Uani 1 1 d . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.344(9) . ?
C1 N1 1.351(7) . ?
C1 H1 0.95 . ?
C2 C3 1.385(8) . ?
C2 H2 0.95 . ?
C3 N2 1.350(7) . ?
C3 C4 1.518(7) . ?
C4 C5 1.511(8) . ?
C4 C7 1.541(7) . ?
C4 C6 1.551(7) . ?
C5 H5A 0.98 . ?
C5 H5B 0.98 . ?
C5 H5C 0.98 . ?
C6 H6A 0.98 . ?
C6 H6B 0.98 . ?
C6 H6C 0.98 . ?
C7 H7A 0.98 . ?
C7 H7B 0.98 . ?
C7 H7C 0.98 . ?
C8 N3 1.353(7) . ?
C8 C9 1.365(8) . ?
C8 H8 0.95 . ?
C9 C10 1.398(7) . ?
C9 H9 0.95 . ?
C10 N4 1.360(6) . ?
C10 C11 1.512(7) . ?
C11 C12 1.532(7) . ?
C11 C13 1.541(7) . ?
C11 C14 1.542(7) . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 N5 1.343(6) . ?
C15 C16 1.349(7) . ?
C15 H15 0.95 . ?
C16 C17 1.415(7) . ?
C16 H16 0.95 . ?
C17 N6 1.351(6) . ?
C17 C18 1.507(7) . ?
C18 C19 1.491(7) . ?
C18 C21 1.531(7) . ?
C18 C20 1.567(7) . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C22 N7 1.333(6) . ?
C22 C23 1.420(7) . ?
C22 C27 1.434(7) . ?
C23 C24 1.360(6) . ?
C23 H23 0.95 . ?
C24 C25 1.486(7) . ?
C24 C28 1.522(7) . ?
C25 O1 1.236(7) . ?
C25 C26 1.476(8) . ?
C26 C27 1.355(7) . ?
C26 C32 1.534(8) . ?
C27 H27 0.95 . ?
C28 C29 1.529(8) . ?
C28 C30 1.530(8) . ?
C28 C31 1.548(7) . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C31 H31A 0.98 . ?
C31 H31B 0.98 . ?
C31 H31C 0.98 . ?
C32 C33 1.522(9) . ?
C32 C35 1.531(9) . ?
C32 C34 1.541(8) . ?
C33 H33A 0.98 . ?
C33 H33B 0.98 . ?
C33 H33C 0.98 . ?
C34 H34A 0.98 . ?
C34 H34B 0.98 . ?
C34 H34C 0.98 . ?
C35 H35A 0.98 . ?
C35 H35B 0.98 . ?
C35 H35C 0.98 . ?
N1 N2 1.364(6) . ?
N1 B1 1.537(7) . ?
N2 Cu1 1.985(4) . ?
N3 N4 1.384(5) . ?
N3 B1 1.526(8) . ?
N4 Cu1 2.333(4) . ?
N5 N6 1.368(6) . ?
N5 B1 1.544(7) . ?
N6 Cu1 1.979(4) . ?
N7 O3 1.293(5) . ?
N7 O2 1.307(5) . ?
N7 Cu1 2.398(4) . ?
O2 Cu1 1.989(3) . ?
O3 Cu1 2.019(3) . ?
B1 H1A 1 . ?

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
C2 C1 N1 109.4(5) . . ?
C2 C1 H1 125.3 . . ?
N1 C1 H1 125.3 . . ?
C1 C2 C3 106.5(5) . . ?
C1 C2 H2 126.8 . . ?
C3 C2 H2 126.8 . . ?
N2 C3 C2 108.7(5) . . ?
N2 C3 C4 124.3(4) . . ?
C2 C3 C4 127.1(5) . . ?
C5 C4 C3 111.8(4) . . ?
C5 C4 C7 108.9(5) . . ?
C3 C4 C7 109.6(5) . . ?
C5 C4 C6 110.6(5) . . ?
C3 C4 C6 108.9(4) . . ?
C7 C4 C6 106.9(4) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C8 C9 108.4(5) . . ?
N3 C8 H8 125.8 . . ?
C9 C8 H8 125.8 . . ?
C8 C9 C10 106.2(5) . . ?
C8 C9 H9 126.9 . . ?
C10 C9 H9 126.9 . . ?
N4 C10 C9 109.9(4) . . ?
N4 C10 C11 122.7(4) . . ?
C9 C10 C11 127.5(5) . . ?
C10 C11 C12 110.1(4) . . ?
C10 C11 C13 110.6(4) . . ?
C12 C11 C13 109.9(4) . . ?
C10 C11 C14 109.5(4) . . ?
C12 C11 C14 108.2(4) . . ?
C13 C11 C14 108.5(4) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N5 C15 C16 109.3(4) . . ?
N5 C15 H15 125.4 . . ?
C16 C15 H15 125.4 . . ?
C15 C16 C17 106.3(4) . . ?
C15 C16 H16 126.8 . . ?
C17 C16 H16 126.8 . . ?
N6 C17 C16 107.8(4) . . ?
N6 C17 C18 124.8(4) . . ?
C16 C17 C18 127.3(4) . . ?
C19 C18 C17 111.2(4) . . ?
C19 C18 C21 108.0(4) . . ?
C17 C18 C21 110.2(4) . . ?
C19 C18 C20 110.5(4) . . ?
C17 C18 C20 107.9(4) . . ?
C21 C18 C20 109.0(4) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N7 C22 C23 120.1(4) . . ?
N7 C22 C27 118.4(4) . . ?
C23 C22 C27 121.6(4) . . ?
C24 C23 C22 120.4(5) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 118.7(5) . . ?
C23 C24 C28 120.6(5) . . ?
C25 C24 C28 120.6(4) . . ?
O1 C25 C26 121.1(5) . . ?
O1 C25 C24 119.9(5) . . ?
C26 C25 C24 119.0(4) . . ?
C27 C26 C25 118.8(5) . . ?
C27 C26 C32 121.9(5) . . ?
C25 C26 C32 119.3(4) . . ?
C26 C27 C22 120.3(5) . . ?
C26 C27 H27 119.8 . . ?
C22 C27 H27 119.8 . . ?
C24 C28 C29 112.1(4) . . ?
C24 C28 C30 109.0(5) . . ?
C29 C28 C30 107.3(5) . . ?
C24 C28 C31 111.1(4) . . ?
C29 C28 C31 107.9(5) . . ?
C30 C28 C31 109.4(5) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C35 107.9(5) . . ?
C33 C32 C26 110.0(5) . . ?
C35 C32 C26 111.3(5) . . ?
C33 C32 C34 111.2(6) . . ?
C35 C32 C34 107.0(6) . . ?
C26 C32 C34 109.4(5) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C1 N1 N2 108.1(5) . . ?
C1 N1 B1 129.5(5) . . ?
N2 N1 B1 122.0(4) . . ?
C3 N2 N1 107.4(4) . . ?
C3 N2 Cu1 140.1(4) . . ?
N1 N2 Cu1 112.5(3) . . ?
C8 N3 N4 110.0(4) . . ?
C8 N3 B1 128.4(4) . . ?
N4 N3 B1 121.5(4) . . ?
C10 N4 N3 105.5(4) . . ?
C10 N4 Cu1 148.1(3) . . ?
N3 N4 Cu1 106.4(3) . . ?
C15 N5 N6 109.1(4) . . ?
C15 N5 B1 129.6(4) . . ?
N6 N5 B1 121.3(4) . . ?
C17 N6 N5 107.4(4) . . ?
C17 N6 Cu1 139.5(3) . . ?
N5 N6 Cu1 113.1(3) . . ?
O3 N7 O2 113.4(4) . . ?
O3 N7 C22 123.3(4) . . ?
O2 N7 C22 123.2(4) . . ?
O3 N7 Cu1 57.4(2) . . ?
O2 N7 Cu1 56.0(2) . . ?
C22 N7 Cu1 175.3(3) . . ?
N7 O2 Cu1 90.9(2) . . ?
N7 O3 Cu1 90.0(2) . . ?
N3 B1 N1 112.4(4) . . ?
N3 B1 N5 109.9(5) . . ?
N1 B1 N5 107.8(4) . . ?
N3 B1 H1A 108.9 . . ?
N1 B1 H1A 108.9 . . ?
N5 B1 H1A 108.9 . . ?
N6 Cu1 N2 92.01(17) . . ?
N6 Cu1 O2 163.57(15) . . ?
N2 Cu1 O2 97.81(16) . . ?
N6 Cu1 O3 102.16(15) . . ?
N2 Cu1 O3 161.08(15) . . ?
O2 Cu1 O3 65.65(14) . . ?
N6 Cu1 N4 91.38(15) . . ?
N2 Cu1 N4 94.39(17) . . ?
O2 Cu1 N4 100.92(14) . . ?
O3 Cu1 N4 97.69(14) . . ?
N6 Cu1 N7 134.14(15) . . ?
N2 Cu1 N7 130.43(15) . . ?
O2 Cu1 N7 33.03(13) . . ?
O3 Cu1 N7 32.64(13) . . ?
N4 Cu1 N7 100.29(14) . . ?


# END of CIF
####################################################################### 
# 
# 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_trp101612_0ma
_database_code_depnum_ccdc_archive 'CCDC 1525327'
_audit_update_record             
;
2017-01-03 deposited with the CCDC.
2017-01-17 downloaded from the CCDC.
;

_audit_creation_date             2012-10-17T12:12:40-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 trp101612
;
_chemical_name_common            trp101612
_chemical_formula_moiety         'C23 H37 B Cu N6 O2'
_chemical_formula_sum            'C23 H37 B Cu N6 O2'
_chemical_formula_weight         503.94

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_Int_Tables_number      62
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'

_cell_length_a                   15.9638(27)
_cell_length_b                   15.4774(25)
_cell_length_c                   10.2837(17)
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_volume                     2540.9(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    503
_cell_measurement_theta_min      3
_cell_measurement_theta_max      20

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1068
_exptl_special_details           
;
 0.5 deg. / step, 10 sec exposure / frame, DX = 40mm
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_absorpt_correction_T_min  0.7823
_exptl_absorpt_correction_T_max  0.9162

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_unetI/netI     0.0116
_diffrn_reflns_number            83201
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.36
_diffrn_reflns_theta_max         28.49
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.995
_reflns_number_total             3313
_reflns_number_gt                3137
_reflns_threshold_expression     >2σ(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 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 > 2σ(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.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0314P)²+1.6864P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3313
_refine_ls_number_parameters     172
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0248
_refine_ls_R_factor_gt           0.0232
_refine_ls_wR_factor_ref         0.0665
_refine_ls_wR_factor_gt          0.0649
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.4
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.051

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.87281(7) 0.10645(8) 0.32554(11) 0.0165(2) Uani 1 1 d . . .
H1A H 0.9317 0.1005 0.3351 0.02 Uiso 1 1 calc R . .
C2 C 0.81353(7) 0.05189(8) 0.37675(12) 0.0169(2) Uani 1 1 d . . .
H2 H 0.8231 0.0019 0.4282 0.02 Uiso 1 1 calc R . .
C3 C 0.73596(7) 0.08537(7) 0.33732(10) 0.0135(2) Uani 1 1 d . . .
C4 C 0.65031(7) 0.04754(7) 0.36671(11) 0.0153(2) Uani 1 1 d . . .
C5 C 0.58780(7) 0.11871(8) 0.40336(12) 0.0183(2) Uani 1 1 d . . .
H5A H 0.6084 0.15 0.4798 0.027 Uiso 1 1 calc R . .
H5B H 0.5333 0.0927 0.4233 0.027 Uiso 1 1 calc R . .
H5C H 0.5817 0.159 0.3304 0.027 Uiso 1 1 calc R . .
C6 C 0.61829(8) -0.00228(8) 0.24711(12) 0.0211(2) Uani 1 1 d . . .
H6A H 0.615 0.0369 0.1725 0.032 Uiso 1 1 calc R . .
H6B H 0.5626 -0.0259 0.2656 0.032 Uiso 1 1 calc R . .
H6C H 0.6569 -0.0497 0.2271 0.032 Uiso 1 1 calc R . .
C7 C 0.65772(8) -0.01546(8) 0.48153(12) 0.0223(2) Uani 1 1 d . . .
H7A H 0.6952 -0.0631 0.4578 0.034 Uiso 1 1 calc R . .
H7B H 0.6022 -0.0385 0.5028 0.034 Uiso 1 1 calc R . .
H7C H 0.6805 0.015 0.5572 0.034 Uiso 1 1 calc R . .
C8 C 0.91578(10) 0.25 -0.04408(16) 0.0172(3) Uani 1 2 d S . .
H8 H 0.9746 0.25 -0.0305 0.021 Uiso 1 2 calc SR . .
C9 C 0.87621(11) 0.25 -0.16269(16) 0.0188(3) Uani 1 2 d S . .
H9 H 0.9017 0.25 -0.2462 0.023 Uiso 1 2 calc SR . .
C10 C 0.79027(10) 0.25 -0.13445(16) 0.0144(3) Uani 1 2 d S . .
C11 C 0.71966(10) 0.25 -0.23292(15) 0.0154(3) Uani 1 2 d S . .
C12 C 0.75629(11) 0.25 -0.37136(16) 0.0202(3) Uani 1 2 d S . .
H12A H 0.711 0.2581 -0.4346 0.03 Uiso 0.5 1 calc PR . .
H12B H 0.7843 0.1947 -0.3879 0.03 Uiso 0.5 1 calc PR . .
H12C H 0.7969 0.2972 -0.3798 0.03 Uiso 0.5 1 calc PR . .
C13 C 0.66592(8) 0.16850(8) -0.21643(12) 0.0188(2) Uani 1 1 d . . .
H13A H 0.6996 0.1174 -0.237 0.028 Uiso 1 1 calc R . .
H13B H 0.6178 0.1713 -0.2754 0.028 Uiso 1 1 calc R . .
H13C H 0.6461 0.1648 -0.1264 0.028 Uiso 1 1 calc R . .
C14 C 0.55825(10) 0.25 0.05790(15) 0.0168(3) Uani 1 2 d S . .
C15 C 0.48300(11) 0.25 -0.02869(17) 0.0226(4) Uani 1 2 d S . .
H15A H 0.4751 0.1922 -0.0655 0.034 Uiso 0.5 1 calc PR . .
H15B H 0.4912 0.2918 -0.0992 0.034 Uiso 0.5 1 calc PR . .
H15C H 0.4334 0.2661 0.0219 0.034 Uiso 0.5 1 calc PR . .
B1 B 0.87290(11) 0.25 0.19582(17) 0.0139(3) Uani 1 2 d S . .
H1B H 0.9347 0.25 0.212 0.017 Uiso 1 2 calc SR . .
N1 N 0.77847(8) 0.25 -0.00424(13) 0.0131(2) Uani 1 2 d S . .
N2 N 0.85704(8) 0.25 0.04928(13) 0.0135(2) Uani 1 2 d S . .
N3 N 0.74898(5) 0.15729(6) 0.26583(9) 0.01251(18) Uani 1 1 d . . .
N4 N 0.83385(6) 0.16958(6) 0.25988(9) 0.01362(18) Uani 1 1 d . . .
O1 O 0.59149(5) 0.17988(6) 0.09400(8) 0.01855(17) Uani 1 1 d . . .
Cu1 Cu 0.685429(11) 0.25 0.173840(18) 0.01183(7) Uani 1 2 d S . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N4 1.3407(15) . ?
C1 C2 1.3733(17) . ?
C1 H1A 0.95 . ?
C2 C3 1.4023(15) . ?
C2 H2 0.95 . ?
C3 N3 1.3501(14) . ?
C3 C4 1.5179(16) . ?
C4 C5 1.5334(16) . ?
C4 C7 1.5360(17) . ?
C4 C6 1.5391(17) . ?
C5 H5A 0.98 . ?
C5 H5B 0.98 . ?
C5 H5C 0.98 . ?
C6 H6A 0.98 . ?
C6 H6B 0.98 . ?
C6 H6C 0.98 . ?
C7 H7A 0.98 . ?
C7 H7B 0.98 . ?
C7 H7C 0.98 . ?
C8 N2 1.342(2) . ?
C8 C9 1.374(2) . ?
C8 H8 0.95 . ?
C9 C10 1.402(2) . ?
C9 H9 0.95 . ?
C10 N1 1.352(2) . ?
C10 C11 1.515(2) . ?
C11 C13 1.5349(15) . ?
C11 C13 1.5349(15) 8_565 ?
C11 C12 1.539(2) . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C14 O1 1.2639(12) 8_565 ?
C14 O1 1.2639(12) . ?
C14 C15 1.495(2) . ?
C14 Cu1 2.3546(17) . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
B1 N2 1.528(2) . ?
B1 N4 1.5401(14) 8_565 ?
B1 N4 1.5401(14) . ?
B1 H1B 1 . ?
N1 N2 1.3698(18) . ?
N1 Cu1 2.3580(15) . ?
N3 N4 1.3695(13) . ?
N3 Cu1 1.9957(10) . ?
O1 Cu1 2.0251(9) . ?
Cu1 N3 1.9957(10) 8_565 ?
Cu1 O1 2.0251(9) 8_565 ?

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
N4 C1 C2 108.76(10) . . ?
N4 C1 H1A 125.6 . . ?
C2 C1 H1A 125.6 . . ?
C1 C2 C3 105.69(10) . . ?
C1 C2 H2 127.2 . . ?
C3 C2 H2 127.2 . . ?
N3 C3 C2 109.04(10) . . ?
N3 C3 C4 124.41(10) . . ?
C2 C3 C4 126.54(10) . . ?
C3 C4 C5 110.98(9) . . ?
C3 C4 C7 109.18(9) . . ?
C5 C4 C7 108.49(10) . . ?
C3 C4 C6 109.47(9) . . ?
C5 C4 C6 109.89(10) . . ?
C7 C4 C6 108.78(10) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 C9 108.30(15) . . ?
N2 C8 H8 125.9 . . ?
C9 C8 H8 125.9 . . ?
C8 C9 C10 105.43(14) . . ?
C8 C9 H9 127.3 . . ?
C10 C9 H9 127.3 . . ?
N1 C10 C9 109.96(14) . . ?
N1 C10 C11 123.93(14) . . ?
C9 C10 C11 126.11(15) . . ?
C10 C11 C13 110.00(9) . . ?
C10 C11 C13 110.00(9) . 8_565 ?
C13 C11 C13 110.53(14) . 8_565 ?
C10 C11 C12 109.61(14) . . ?
C13 C11 C12 108.33(9) . . ?
C13 C11 C12 108.33(9) 8_565 . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O1 C14 O1 118.34(14) 8_565 . ?
O1 C14 C15 120.82(7) 8_565 . ?
O1 C14 C15 120.82(7) . . ?
O1 C14 Cu1 59.28(7) 8_565 . ?
O1 C14 Cu1 59.28(7) . . ?
C15 C14 Cu1 173.88(12) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N2 B1 N4 110.78(9) . 8_565 ?
N2 B1 N4 110.78(9) . . ?
N4 B1 N4 107.83(13) 8_565 . ?
N2 B1 H1B 109.1 . . ?
N4 B1 H1B 109.1 8_565 . ?
N4 B1 H1B 109.1 . . ?
C10 N1 N2 105.68(13) . . ?
C10 N1 Cu1 148.97(11) . . ?
N2 N1 Cu1 105.35(10) . . ?
C8 N2 N1 110.63(13) . . ?
C8 N2 B1 126.14(14) . . ?
N1 N2 B1 123.23(13) . . ?
C3 N3 N4 106.92(9) . . ?
C3 N3 Cu1 140.59(8) . . ?
N4 N3 Cu1 112.45(7) . . ?
C1 N4 N3 109.59(9) . . ?
C1 N4 B1 128.07(11) . . ?
N3 N4 B1 122.13(10) . . ?
C14 O1 Cu1 88.27(8) . . ?
N3 Cu1 N3 91.94(6) 8_565 . ?
N3 Cu1 O1 162.54(4) 8_565 . ?
N3 Cu1 O1 100.56(4) . . ?
N3 Cu1 O1 100.56(4) 8_565 8_565 ?
N3 Cu1 O1 162.54(4) . 8_565 ?
O1 Cu1 O1 64.81(5) . 8_565 ?
N3 Cu1 C14 132.72(3) 8_565 . ?
N3 Cu1 C14 132.72(3) . . ?
O1 Cu1 C14 32.45(3) . . ?
O1 Cu1 C14 32.45(3) 8_565 . ?
N3 Cu1 N1 92.75(4) 8_565 . ?
N3 Cu1 N1 92.75(4) . . ?
O1 Cu1 N1 98.72(4) . . ?
O1 Cu1 N1 98.72(4) 8_565 . ?
C14 Cu1 N1 98.62(6) . . ?

# END of CIF
####################################################################### 
# 
# 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_trp032014_0ma
_database_code_depnum_ccdc_archive 'CCDC 1518562'
_audit_update_record             
;
2016-11-22 deposited with the CCDC.
2017-01-17 downloaded from the CCDC.
;

_audit_creation_date             2014-03-21T14:59:09-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 trp032014
;
_chemical_name_common            trp032014
_chemical_formula_moiety         'C27 H38 B Cu N7 O3'
_chemical_formula_sum            'C27 H38 B Cu N7 O3'
_chemical_formula_weight         582.99
_chemical_absolute_configuration ad

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C c'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_Int_Tables_number      9
loop_
_symmetry_equiv_pos_as_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'



_cell_length_a                   19.8577(9)
_cell_length_b                   8.0385(3)
_cell_length_c                   18.2723(9)
_cell_angle_alpha                90
_cell_angle_beta                 102.001(4)
_cell_angle_gamma                90
_cell_volume                     2853.0(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    325
_cell_measurement_theta_min      3
_cell_measurement_theta_max      20

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       needle
_exptl_crystal_colour            green/brown
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1228
_exptl_special_details           
;
 10 seconds, 0.5 degrees, 40 mm
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.807
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_absorpt_correction_T_min  0.9237
_exptl_absorpt_correction_T_max  0.9762

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_av_unetI/netI     0.0492
_diffrn_reflns_number            41198
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.1
_diffrn_reflns_theta_max         28.38
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.998
_reflns_number_total             7126
_reflns_number_gt                6434
_reflns_threshold_expression     >2σ(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 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 > 2σ(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.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0273P)²+0.0387P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7126
_refine_ls_number_parameters     361
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0304
_refine_ls_wR_factor_ref         0.0641
_refine_ls_wR_factor_gt          0.0615
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.010(7)
_refine_diff_density_max         0.272
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.052

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 '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'

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.58811(10) 0.6644(3) 0.52556(11) 0.0166(4) Uani 1 1 d . . .
H1A H 0.5741 0.776 0.5139 0.02 Uiso 1 1 calc R . .
C2 C 0.54871(11) 0.5433(3) 0.54877(12) 0.0180(4) Uani 1 1 d . . .
H2 H 0.503 0.5546 0.5563 0.022 Uiso 1 1 calc R . .
C3 C 0.58937(10) 0.3993(2) 0.55908(11) 0.0132(4) Uani 1 1 d . . .
C4 C 0.57223(11) 0.2294(3) 0.58425(12) 0.0162(5) Uani 1 1 d . . .
C5 C 0.63330(12) 0.1111(3) 0.58870(14) 0.0189(5) Uani 1 1 d . . .
H5A H 0.6452 0.1029 0.5394 0.028 Uiso 1 1 calc R . .
H5B H 0.6209 0.0008 0.6045 0.028 Uiso 1 1 calc R . .
H5C H 0.6729 0.1539 0.625 0.028 Uiso 1 1 calc R . .
C6 C 0.50968(11) 0.1583(3) 0.52878(13) 0.0240(5) Uani 1 1 d . . .
H6A H 0.4698 0.2309 0.5274 0.036 Uiso 1 1 calc R . .
H6B H 0.4993 0.0466 0.5449 0.036 Uiso 1 1 calc R . .
H6C H 0.5202 0.1521 0.4788 0.036 Uiso 1 1 calc R . .
C7 C 0.55475(13) 0.2447(3) 0.66207(13) 0.0232(5) Uani 1 1 d . . .
H7A H 0.595 0.2866 0.6978 0.035 Uiso 1 1 calc R . .
H7B H 0.5419 0.1352 0.6784 0.035 Uiso 1 1 calc R . .
H7C H 0.5162 0.3221 0.6596 0.035 Uiso 1 1 calc R . .
C8 C 0.72515(11) 0.6509(3) 0.35784(12) 0.0196(5) Uani 1 1 d . . .
H8 H 0.735 0.7642 0.3496 0.024 Uiso 1 1 calc R . .
C9 C 0.71439(12) 0.5291(3) 0.30467(12) 0.0212(5) Uani 1 1 d . . .
H9 H 0.7159 0.5403 0.2533 0.025 Uiso 1 1 calc R . .
C10 C 0.70073(10) 0.3840(3) 0.34165(11) 0.0140(4) Uani 1 1 d . . .
C11 C 0.67662(11) 0.2184(3) 0.30529(11) 0.0159(4) Uani 1 1 d . . .
C12 C 0.73569(11) 0.1349(3) 0.27598(12) 0.0222(5) Uani 1 1 d . . .
H12A H 0.7737 0.1101 0.3181 0.033 Uiso 1 1 calc R . .
H12B H 0.7519 0.2102 0.2411 0.033 Uiso 1 1 calc R . .
H12C H 0.7191 0.0314 0.2501 0.033 Uiso 1 1 calc R . .
C13 C 0.61768(11) 0.2546(3) 0.23860(13) 0.0230(5) Uani 1 1 d . . .
H13A H 0.5996 0.1496 0.2152 0.034 Uiso 1 1 calc R . .
H13B H 0.6348 0.3231 0.202 0.034 Uiso 1 1 calc R . .
H13C H 0.5809 0.3142 0.256 0.034 Uiso 1 1 calc R . .
C14 C 0.65006(13) 0.1033(3) 0.35926(13) 0.0237(5) Uani 1 1 d . . .
H14A H 0.6874 0.0788 0.4021 0.036 Uiso 1 1 calc R . .
H14B H 0.6336 -0.0005 0.3336 0.036 Uiso 1 1 calc R . .
H14C H 0.6121 0.1577 0.3768 0.036 Uiso 1 1 calc R . .
C15 C 0.81798(10) 0.7461(3) 0.60470(12) 0.0156(4) Uani 1 1 d . . .
H15 H 0.8168 0.8635 0.5988 0.019 Uiso 1 1 calc R . .
C16 C 0.86207(11) 0.6598(3) 0.65908(12) 0.0186(5) Uani 1 1 d . . .
H16 H 0.8969 0.705 0.6976 0.022 Uiso 1 1 calc R . .
C17 C 0.84547(10) 0.4912(3) 0.64643(11) 0.0144(4) Uani 1 1 d . . .
C18 C 0.87961(11) 0.3431(3) 0.68974(12) 0.0157(4) Uani 1 1 d . . .
C19 C 0.82732(11) 0.2070(3) 0.69758(12) 0.0182(4) Uani 1 1 d . . .
H19A H 0.7915 0.254 0.7211 0.027 Uiso 1 1 calc R . .
H19B H 0.8508 0.1165 0.7287 0.027 Uiso 1 1 calc R . .
H19C H 0.8062 0.1638 0.648 0.027 Uiso 1 1 calc R . .
C20 C 0.93324(11) 0.2681(3) 0.64950(12) 0.0213(5) Uani 1 1 d . . .
H20A H 0.9105 0.233 0.599 0.032 Uiso 1 1 calc R . .
H20B H 0.955 0.1716 0.6777 0.032 Uiso 1 1 calc R . .
H20C H 0.9684 0.3518 0.6462 0.032 Uiso 1 1 calc R . .
C21 C 0.91602(12) 0.3986(3) 0.76815(12) 0.0219(5) Uani 1 1 d . . .
H21A H 0.9492 0.4865 0.7641 0.033 Uiso 1 1 calc R . .
H21B H 0.9402 0.3037 0.7953 0.033 Uiso 1 1 calc R . .
H21C H 0.8819 0.4411 0.7953 0.033 Uiso 1 1 calc R . .
C22 C 0.83407(11) 0.1393(3) 0.46936(12) 0.0145(5) Uani 1 1 d . . .
C23 C 0.85750(10) -0.0142(3) 0.44682(11) 0.0159(4) Uani 1 1 d . . .
H23 H 0.838 -0.1147 0.4602 0.019 Uiso 1 1 calc R . .
C24 C 0.90824(11) -0.0205(3) 0.40560(11) 0.0176(4) Uani 1 1 d . . .
H24 H 0.9231 -0.1244 0.3898 0.021 Uiso 1 1 calc R . .
C25 C 0.93747(11) 0.1269(3) 0.38743(12) 0.0189(5) Uani 1 1 d . . .
C26 C 0.91616(11) 0.2801(3) 0.40996(12) 0.0181(5) Uani 1 1 d . . .
H26 H 0.9371 0.3799 0.3979 0.022 Uiso 1 1 calc R . .
C27 C 0.86475(11) 0.2857(3) 0.44972(12) 0.0159(5) Uani 1 1 d . . .
H27 H 0.8496 0.3905 0.4643 0.019 Uiso 1 1 calc R . .
N1 N 0.64976(9) 0.5996(2) 0.52208(9) 0.0141(4) Uani 1 1 d . . .
N2 N 0.65053(8) 0.4358(2) 0.54248(9) 0.0131(3) Uani 1 1 d . . .
N3 N 0.71959(9) 0.5842(2) 0.42396(9) 0.0149(4) Uani 1 1 d . . .
N4 N 0.70469(8) 0.4176(2) 0.41391(9) 0.0132(3) Uani 1 1 d . . .
N5 N 0.77642(9) 0.6369(2) 0.56084(9) 0.0127(4) Uani 1 1 d . . .
N6 N 0.79340(8) 0.4780(2) 0.58647(9) 0.0141(4) Uani 1 1 d . . .
N7 N 0.99278(11) 0.1215(3) 0.34680(11) 0.0283(5) Uani 1 1 d . . .
O1 O 0.78501(7) 0.13805(17) 0.50857(8) 0.0146(3) Uani 1 1 d . . .
O2 O 1.00916(11) -0.0150(2) 0.32529(14) 0.0551(6) Uani 1 1 d . . .
O3 O 1.02170(9) 0.2505(2) 0.33608(10) 0.0362(4) Uani 1 1 d . . .
B1 B 0.71349(12) 0.6727(3) 0.49790(13) 0.0136(5) Uani 1 1 d . . .
H1 H 0.7078 0.7953 0.4896 0.016 Uiso 1 1 calc R . .
Cu1 Cu 0.728340(12) 0.31501(3) 0.520518(12) 0.01180(6) Uani 1 1 d . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.344(3) . ?
C1 C2 1.371(3) . ?
C1 H1A 0.95 . ?
C2 C3 1.401(3) . ?
C2 H2 0.95 . ?
C3 N2 1.344(3) . ?
C3 C4 1.503(3) . ?
C4 C5 1.530(3) . ?
C4 C7 1.537(3) . ?
C4 C6 1.541(3) . ?
C5 H5A 0.98 . ?
C5 H5B 0.98 . ?
C5 H5C 0.98 . ?
C6 H6A 0.98 . ?
C6 H6B 0.98 . ?
C6 H6C 0.98 . ?
C7 H7A 0.98 . ?
C7 H7B 0.98 . ?
C7 H7C 0.98 . ?
C8 N3 1.347(3) . ?
C8 C9 1.364(3) . ?
C8 H8 0.95 . ?
C9 C10 1.402(3) . ?
C9 H9 0.95 . ?
C10 N4 1.334(3) . ?
C10 C11 1.520(3) . ?
C11 C14 1.524(3) . ?
C11 C13 1.532(3) . ?
C11 C12 1.541(3) . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 N5 1.349(3) . ?
C15 C16 1.369(3) . ?
C15 H15 0.95 . ?
C16 C17 1.403(3) . ?
C16 H16 0.95 . ?
C17 N6 1.345(3) . ?
C17 C18 1.510(3) . ?
C18 C21 1.531(3) . ?
C18 C19 1.535(3) . ?
C18 C20 1.537(3) . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C22 O1 1.324(3) . ?
C22 C27 1.406(3) . ?
C22 C23 1.410(3) . ?
C23 C24 1.379(3) . ?
C23 H23 0.95 . ?
C24 C25 1.390(3) . ?
C24 H24 0.95 . ?
C25 C26 1.392(3) . ?
C25 N7 1.449(3) . ?
C26 C27 1.371(3) . ?
C26 H26 0.95 . ?
C27 H27 0.95 . ?
N1 N2 1.368(2) . ?
N1 B1 1.541(3) . ?
N2 Cu1 1.9362(17) . ?
N3 N4 1.376(2) . ?
N3 B1 1.554(3) . ?
N4 Cu1 2.0771(16) . ?
N5 N6 1.378(2) . ?
N5 B1 1.539(3) . ?
N6 Cu1 2.0472(16) . ?
N7 O3 1.221(3) . ?
N7 O2 1.232(3) . ?
O1 Cu1 1.8547(14) . ?
B1 H1 1 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 108.87(18) . . ?
N1 C1 H1A 125.6 . . ?
C2 C1 H1A 125.6 . . ?
C1 C2 C3 106.16(18) . . ?
C1 C2 H2 126.9 . . ?
C3 C2 H2 126.9 . . ?
N2 C3 C2 108.19(18) . . ?
N2 C3 C4 122.68(18) . . ?
C2 C3 C4 129.12(18) . . ?
C3 C4 C5 110.72(17) . . ?
C3 C4 C7 108.62(18) . . ?
C5 C4 C7 109.24(19) . . ?
C3 C4 C6 109.81(17) . . ?
C5 C4 C6 109.04(18) . . ?
C7 C4 C6 109.40(18) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C8 C9 108.86(19) . . ?
N3 C8 H8 125.6 . . ?
C9 C8 H8 125.6 . . ?
C8 C9 C10 105.71(19) . . ?
C8 C9 H9 127.1 . . ?
C10 C9 H9 127.1 . . ?
N4 C10 C9 109.35(18) . . ?
N4 C10 C11 123.92(18) . . ?
C9 C10 C11 126.35(18) . . ?
C10 C11 C14 111.64(17) . . ?
C10 C11 C13 107.48(17) . . ?
C14 C11 C13 108.66(18) . . ?
C10 C11 C12 109.88(17) . . ?
C14 C11 C12 110.58(18) . . ?
C13 C11 C12 108.49(17) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N5 C15 C16 108.77(18) . . ?
N5 C15 H15 125.6 . . ?
C16 C15 H15 125.6 . . ?
C15 C16 C17 106.08(18) . . ?
C15 C16 H16 127 . . ?
C17 C16 H16 127 . . ?
N6 C17 C16 108.95(18) . . ?
N6 C17 C18 123.37(18) . . ?
C16 C17 C18 127.66(19) . . ?
C17 C18 C21 109.50(17) . . ?
C17 C18 C19 111.83(17) . . ?
C21 C18 C19 108.50(18) . . ?
C17 C18 C20 109.80(17) . . ?
C21 C18 C20 108.82(17) . . ?
C19 C18 C20 108.33(17) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O1 C22 C27 123.5(2) . . ?
O1 C22 C23 118.4(2) . . ?
C27 C22 C23 118.1(2) . . ?
C24 C23 C22 121.0(2) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C23 C24 C25 119.2(2) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 H24 120.4 . . ?
C24 C25 C26 121.1(2) . . ?
C24 C25 N7 119.7(2) . . ?
C26 C25 N7 119.2(2) . . ?
C27 C26 C25 119.5(2) . . ?
C27 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
C26 C27 C22 121.1(2) . . ?
C26 C27 H27 119.4 . . ?
C22 C27 H27 119.4 . . ?
C1 N1 N2 108.59(16) . . ?
C1 N1 B1 132.54(18) . . ?
N2 N1 B1 118.82(16) . . ?
C3 N2 N1 108.18(16) . . ?
C3 N2 Cu1 137.32(14) . . ?
N1 N2 Cu1 112.97(12) . . ?
C8 N3 N4 108.86(16) . . ?
C8 N3 B1 129.28(17) . . ?
N4 N3 B1 120.57(16) . . ?
C10 N4 N3 107.20(16) . . ?
C10 N4 Cu1 143.47(14) . . ?
N3 N4 Cu1 105.11(11) . . ?
C15 N5 N6 108.97(16) . . ?
C15 N5 B1 128.58(17) . . ?
N6 N5 B1 122.05(17) . . ?
C17 N6 N5 107.23(16) . . ?
C17 N6 Cu1 144.48(14) . . ?
N5 N6 Cu1 108.26(12) . . ?
O3 N7 O2 122.8(2) . . ?
O3 N7 C25 119.3(2) . . ?
O2 N7 C25 118.0(2) . . ?
C22 O1 Cu1 126.19(14) . . ?
N5 B1 N1 107.57(17) . . ?
N5 B1 N3 111.47(17) . . ?
N1 B1 N3 106.96(16) . . ?
N5 B1 H1 110.3 . . ?
N1 B1 H1 110.3 . . ?
N3 B1 H1 110.3 . . ?
O1 Cu1 N2 159.86(7) . . ?
O1 Cu1 N6 103.66(6) . . ?
N2 Cu1 N6 89.44(7) . . ?
O1 Cu1 N4 102.61(6) . . ?
N2 Cu1 N4 87.76(7) . . ?
N6 Cu1 N4 106.86(7) . . ?



# END of CIF
####################################################################### 
# 
# 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_trp011214_0m
_database_code_depnum_ccdc_archive 'CCDC 1518563'
_audit_update_record             
;
2016-11-22 deposited with the CCDC.
2017-01-17 downloaded from the CCDC.
;

_audit_creation_date             2014-01-16T14:38:33-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 trp011214
;
_chemical_name_common            trp011214
_chemical_formula_moiety         'C35 H54 B N7 O3 Zn'
_chemical_formula_sum            'C35 H54 B N7 O3 Zn'
_chemical_formula_weight         697.03

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'



_cell_length_a                   13.5042(10)
_cell_length_b                   14.5848(12)
_cell_length_c                   19.8333(16)
_cell_angle_alpha                90
_cell_angle_beta                 103.397(4)
_cell_angle_gamma                90
_cell_volume                     3800.0(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    375
_cell_measurement_theta_min      3
_cell_measurement_theta_max      20

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1488
_exptl_special_details           
;
 40 mm, 10 seconds, 0.5 degrees
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.688
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_absorpt_correction_T_min  0.9038
_exptl_absorpt_correction_T_max  0.9344

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_number            140212
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.09
_diffrn_reflns_theta_max         28.47
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.988
_reflns_number_total             9503
_reflns_number_gt                8094
_reflns_threshold_expression     >2σ(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 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 > 2σ(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.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0300P)²+1.7422P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         9503
_refine_ls_number_parameters     439
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0274
_refine_ls_wR_factor_ref         0.0696
_refine_ls_wR_factor_gt          0.0651
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.376
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.048

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 '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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.29513(10) 0.78764(9) 0.07923(7) 0.0192(3) Uani 1 1 d . . .
H1 H 0.3132 0.8458 0.064 0.023 Uiso 1 1 calc R . .
C2 C 0.26647(10) 0.71210(9) 0.03781(7) 0.0196(3) Uani 1 1 d . . .
H2 H 0.2614 0.7077 -0.0107 0.024 Uiso 1 1 calc R . .
C3 C 0.24635(9) 0.64301(9) 0.08175(6) 0.0148(2) Uani 1 1 d . . .
C4 C 0.21048(10) 0.54636(9) 0.06153(7) 0.0167(3) Uani 1 1 d . . .
C5 C 0.15771(12) 0.54479(10) -0.01617(7) 0.0266(3) Uani 1 1 d . . .
H5A H 0.1004 0.5878 -0.0251 0.04 Uiso 1 1 calc R . .
H5B H 0.1326 0.4828 -0.0294 0.04 Uiso 1 1 calc R . .
H5C H 0.2065 0.5627 -0.0434 0.04 Uiso 1 1 calc R . .
C6 C 0.30277(10) 0.48183(10) 0.07441(7) 0.0224(3) Uani 1 1 d . . .
H6A H 0.3514 0.5033 0.0481 0.034 Uiso 1 1 calc R . .
H6B H 0.2802 0.4197 0.0594 0.034 Uiso 1 1 calc R . .
H6C H 0.3356 0.4813 0.124 0.034 Uiso 1 1 calc R . .
C7 C 0.13467(10) 0.51336(10) 0.10297(8) 0.0224(3) Uani 1 1 d . . .
H7A H 0.1689 0.5094 0.1522 0.034 Uiso 1 1 calc R . .
H7B H 0.1087 0.4527 0.0863 0.034 Uiso 1 1 calc R . .
H7C H 0.0779 0.5568 0.097 0.034 Uiso 1 1 calc R . .
C8 C 0.47712(10) 0.84133(9) 0.30226(7) 0.0195(3) Uani 1 1 d . . .
H8 H 0.498 0.9002 0.2904 0.023 Uiso 1 1 calc R . .
C9 C 0.52621(10) 0.78942(10) 0.35781(7) 0.0227(3) Uani 1 1 d . . .
H9 H 0.5866 0.8049 0.3911 0.027 Uiso 1 1 calc R . .
C10 C 0.46892(10) 0.70912(9) 0.35513(7) 0.0169(3) Uani 1 1 d . . .
C11 C 0.48828(11) 0.62935(9) 0.40543(7) 0.0205(3) Uani 1 1 d . . .
C12 C 0.56669(13) 0.65805(11) 0.47145(8) 0.0334(4) Uani 1 1 d . . .
H12A H 0.6309 0.6744 0.4595 0.05 Uiso 1 1 calc R . .
H12B H 0.5782 0.607 0.5045 0.05 Uiso 1 1 calc R . .
H12C H 0.5408 0.7111 0.4924 0.05 Uiso 1 1 calc R . .
C13 C 0.53098(12) 0.54753(10) 0.37268(8) 0.0268(3) Uani 1 1 d . . .
H13A H 0.4824 0.5295 0.3299 0.04 Uiso 1 1 calc R . .
H13B H 0.5421 0.496 0.4052 0.04 Uiso 1 1 calc R . .
H13C H 0.5957 0.5649 0.3619 0.04 Uiso 1 1 calc R . .
C14 C 0.38970(11) 0.60282(10) 0.42633(7) 0.0243(3) Uani 1 1 d . . .
H14A H 0.3627 0.6564 0.446 0.036 Uiso 1 1 calc R . .
H14B H 0.4039 0.5538 0.461 0.036 Uiso 1 1 calc R . .
H14C H 0.3395 0.5814 0.3854 0.036 Uiso 1 1 calc R . .
C15 C 0.14791(10) 0.90232(9) 0.23865(7) 0.0188(3) Uani 1 1 d . . .
H15 H 0.1592 0.9639 0.2268 0.023 Uiso 1 1 calc R . .
C16 C 0.06721(10) 0.87204(9) 0.26408(7) 0.0194(3) Uani 1 1 d . . .
H16 H 0.0128 0.9077 0.2731 0.023 Uiso 1 1 calc R . .
C17 C 0.08225(9) 0.77766(9) 0.27379(6) 0.0144(2) Uani 1 1 d . . .
C18 C 0.01650(9) 0.70909(9) 0.30070(7) 0.0159(2) Uani 1 1 d . . .
C19 C -0.08028(10) 0.75725(10) 0.31037(7) 0.0220(3) Uani 1 1 d . . .
H19A H -0.0618 0.8053 0.3456 0.033 Uiso 1 1 calc R . .
H19B H -0.1249 0.7124 0.3253 0.033 Uiso 1 1 calc R . .
H19C H -0.116 0.7848 0.2664 0.033 Uiso 1 1 calc R . .
C20 C 0.07613(10) 0.67108(10) 0.37098(7) 0.0212(3) Uani 1 1 d . . .
H20A H 0.1385 0.6412 0.365 0.032 Uiso 1 1 calc R . .
H20B H 0.034 0.6263 0.3884 0.032 Uiso 1 1 calc R . .
H20C H 0.0938 0.7215 0.4042 0.032 Uiso 1 1 calc R . .
C21 C -0.01507(10) 0.63062(9) 0.24866(7) 0.0202(3) Uani 1 1 d . . .
H21A H -0.0569 0.655 0.2053 0.03 Uiso 1 1 calc R . .
H21B H -0.0544 0.5852 0.2679 0.03 Uiso 1 1 calc R . .
H21C H 0.0459 0.6015 0.2395 0.03 Uiso 1 1 calc R . .
C22 C 0.26348(9) 0.39244(8) 0.32416(6) 0.0129(2) Uani 1 1 d . . .
C23 C 0.18868(9) 0.39323(9) 0.36454(6) 0.0146(2) Uani 1 1 d . . .
H23 H 0.1479 0.4463 0.3644 0.018 Uiso 1 1 calc R . .
C24 C 0.17472(9) 0.31999(9) 0.40296(6) 0.0143(2) Uani 1 1 d . . .
C25 C 0.23761(9) 0.23674(9) 0.40166(6) 0.0151(2) Uani 1 1 d . . .
C26 C 0.31538(9) 0.23748(8) 0.35925(6) 0.0131(2) Uani 1 1 d . . .
C27 C 0.32633(9) 0.31396(8) 0.32288(6) 0.0134(2) Uani 1 1 d . . .
H27 H 0.3764 0.3154 0.2962 0.016 Uiso 1 1 calc R . .
C28 C 0.09582(10) 0.32052(9) 0.44757(7) 0.0184(3) Uani 1 1 d . . .
C29 C 0.03988(12) 0.41247(10) 0.44247(8) 0.0267(3) Uani 1 1 d . . .
H29A H 0.0891 0.4618 0.4581 0.04 Uiso 1 1 calc R . .
H29B H -0.0094 0.4109 0.4718 0.04 Uiso 1 1 calc R . .
H29C H 0.0041 0.4235 0.3942 0.04 Uiso 1 1 calc R . .
C30 C 0.14858(12) 0.30523(12) 0.52432(7) 0.0306(3) Uani 1 1 d . . .
H30A H 0.1851 0.2467 0.5293 0.046 Uiso 1 1 calc R . .
H30B H 0.0973 0.3041 0.5521 0.046 Uiso 1 1 calc R . .
H30C H 0.1968 0.3552 0.5403 0.046 Uiso 1 1 calc R . .
C31 C 0.01514(11) 0.24579(10) 0.42372(8) 0.0243(3) Uani 1 1 d . . .
H31A H -0.0192 0.2562 0.3751 0.036 Uiso 1 1 calc R . .
H31B H -0.0349 0.248 0.4524 0.036 Uiso 1 1 calc R . .
H31C H 0.0481 0.1855 0.4284 0.036 Uiso 1 1 calc R . .
C32 C 0.37641(9) 0.14973(9) 0.35528(7) 0.0156(2) Uani 1 1 d . . .
C33 C 0.43644(11) 0.11819(10) 0.42743(7) 0.0241(3) Uani 1 1 d . . .
H33A H 0.4666 0.0579 0.4235 0.036 Uiso 1 1 calc R . .
H33B H 0.3903 0.1141 0.4589 0.036 Uiso 1 1 calc R . .
H33C H 0.4905 0.1625 0.4457 0.036 Uiso 1 1 calc R . .
C34 C 0.30208(11) 0.07379(9) 0.32156(8) 0.0241(3) Uani 1 1 d . . .
H34A H 0.2657 0.0933 0.2751 0.036 Uiso 1 1 calc R . .
H34B H 0.253 0.0622 0.35 0.036 Uiso 1 1 calc R . .
H34C H 0.3402 0.0175 0.318 0.036 Uiso 1 1 calc R . .
C35 C 0.45346(11) 0.16315(10) 0.31053(8) 0.0232(3) Uani 1 1 d . . .
H35A H 0.4175 0.1792 0.2632 0.035 Uiso 1 1 calc R . .
H35B H 0.4917 0.1062 0.3097 0.035 Uiso 1 1 calc R . .
H35C H 0.5006 0.2126 0.33 0.035 Uiso 1 1 calc R . .
N1 N 0.29341(8) 0.76573(7) 0.14463(5) 0.0145(2) Uani 1 1 d . . .
N2 N 0.26397(8) 0.67583(7) 0.14716(5) 0.0133(2) Uani 1 1 d . . .
N3 N 0.39476(8) 0.79529(7) 0.26749(5) 0.0146(2) Uani 1 1 d . . .
N4 N 0.38904(8) 0.71253(7) 0.29939(5) 0.0139(2) Uani 1 1 d . . .
N5 N 0.20802(8) 0.83097(7) 0.23332(6) 0.0145(2) Uani 1 1 d . . .
N6 N 0.16823(8) 0.75285(7) 0.25510(5) 0.0136(2) Uani 1 1 d . . .
N7 N 0.27345(8) 0.46639(7) 0.28583(5) 0.0139(2) Uani 1 1 d . . .
O1 O 0.22522(8) 0.16791(7) 0.43493(5) 0.0251(2) Uani 1 1 d . . .
O2 O 0.21091(7) 0.53700(6) 0.28569(5) 0.01731(19) Uani 1 1 d . . .
O3 O 0.33919(7) 0.47569(6) 0.25003(5) 0.01820(19) Uani 1 1 d . . .
B1 B 0.30785(11) 0.82983(10) 0.20788(7) 0.0149(3) Uani 1 1 d . . .
H1A H 0.3237 0.8932 0.1943 0.018 Uiso 1 1 calc R . .
Zn1 Zn 0.262566(10) 0.643282(9) 0.246442(7) 0.01184(4) Uani 1 1 d . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.3412(16) . ?
C1 C2 1.3753(19) . ?
C1 H1 0.95 . ?
C2 C3 1.3995(18) . ?
C2 H2 0.95 . ?
C3 N2 1.3514(16) . ?
C3 C4 1.5140(18) . ?
C4 C7 1.5314(19) . ?
C4 C6 1.5352(18) . ?
C4 C5 1.5410(18) . ?
C5 H5A 0.98 . ?
C5 H5B 0.98 . ?
C5 H5C 0.98 . ?
C6 H6A 0.98 . ?
C6 H6B 0.98 . ?
C6 H6C 0.98 . ?
C7 H7A 0.98 . ?
C7 H7B 0.98 . ?
C7 H7C 0.98 . ?
C8 N3 1.3447(16) . ?
C8 C9 1.374(2) . ?
C8 H8 0.95 . ?
C9 C10 1.3978(19) . ?
C9 H9 0.95 . ?
C10 N4 1.3548(16) . ?
C10 C11 1.5153(19) . ?
C11 C14 1.533(2) . ?
C11 C13 1.5335(19) . ?
C11 C12 1.5391(19) . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 N5 1.3388(17) . ?
C15 C16 1.3754(19) . ?
C15 H15 0.95 . ?
C16 C17 1.3983(18) . ?
C16 H16 0.95 . ?
C17 N6 1.3476(16) . ?
C17 C18 1.5142(18) . ?
C18 C21 1.5339(18) . ?
C18 C19 1.5345(18) . ?
C18 C20 1.5422(18) . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C22 N7 1.3441(16) . ?
C22 C23 1.4270(17) . ?
C22 C27 1.4287(17) . ?
C23 C24 1.3505(18) . ?
C23 H23 0.95 . ?
C24 C25 1.4854(17) . ?
C24 C28 1.5345(17) . ?
C25 O1 1.2338(16) . ?
C25 C26 1.4900(17) . ?
C26 C27 1.3549(17) . ?
C26 C32 1.5341(17) . ?
C27 H27 0.95 . ?
C28 C29 1.5309(19) . ?
C28 C31 1.5362(19) . ?
C28 C30 1.5401(19) . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C31 H31A 0.98 . ?
C31 H31B 0.98 . ?
C31 H31C 0.98 . ?
C32 C35 1.5286(18) . ?
C32 C34 1.5396(18) . ?
C32 C33 1.5424(18) . ?
C33 H33A 0.98 . ?
C33 H33B 0.98 . ?
C33 H33C 0.98 . ?
C34 H34A 0.98 . ?
C34 H34B 0.98 . ?
C34 H34C 0.98 . ?
C35 H35A 0.98 . ?
C35 H35B 0.98 . ?
C35 H35C 0.98 . ?
N1 N2 1.3743(14) . ?
N1 B1 1.5403(17) . ?
N2 Zn1 2.0298(11) . ?
N3 N4 1.3732(15) . ?
N3 B1 1.5447(18) . ?
N4 Zn1 2.0516(10) . ?
N5 N6 1.3715(14) . ?
N5 B1 1.5452(18) . ?
N6 Zn1 2.0755(10) . ?
N7 O3 1.2660(14) . ?
N7 O2 1.3314(13) . ?
O2 Zn1 1.9356(9) . ?
B1 H1A 1 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 108.74(12) . . ?
N1 C1 H1 125.6 . . ?
C2 C1 H1 125.6 . . ?
C1 C2 C3 105.85(11) . . ?
C1 C2 H2 127.1 . . ?
C3 C2 H2 127.1 . . ?
N2 C3 C2 109.05(11) . . ?
N2 C3 C4 123.95(11) . . ?
C2 C3 C4 127.00(11) . . ?
C3 C4 C7 111.29(11) . . ?
C3 C4 C6 109.22(11) . . ?
C7 C4 C6 109.63(11) . . ?
C3 C4 C5 108.91(11) . . ?
C7 C4 C5 108.68(11) . . ?
C6 C4 C5 109.07(11) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C8 C9 108.91(12) . . ?
N3 C8 H8 125.5 . . ?
C9 C8 H8 125.5 . . ?
C8 C9 C10 105.74(12) . . ?
C8 C9 H9 127.1 . . ?
C10 C9 H9 127.1 . . ?
N4 C10 C9 109.22(12) . . ?
N4 C10 C11 123.27(11) . . ?
C9 C10 C11 127.50(12) . . ?
C10 C11 C14 110.10(11) . . ?
C10 C11 C13 110.07(11) . . ?
C14 C11 C13 110.70(12) . . ?
C10 C11 C12 109.33(12) . . ?
C14 C11 C12 107.93(12) . . ?
C13 C11 C12 108.66(12) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N5 C15 C16 109.01(12) . . ?
N5 C15 H15 125.5 . . ?
C16 C15 H15 125.5 . . ?
C15 C16 C17 105.34(12) . . ?
C15 C16 H16 127.3 . . ?
C17 C16 H16 127.3 . . ?
N6 C17 C16 109.47(11) . . ?
N6 C17 C18 122.18(11) . . ?
C16 C17 C18 128.35(12) . . ?
C17 C18 C21 110.48(10) . . ?
C17 C18 C19 109.13(11) . . ?
C21 C18 C19 108.28(11) . . ?
C17 C18 C20 109.27(10) . . ?
C21 C18 C20 110.21(11) . . ?
C19 C18 C20 109.45(11) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N7 C22 C23 119.18(11) . . ?
N7 C22 C27 119.67(11) . . ?
C23 C22 C27 121.13(11) . . ?
C24 C23 C22 121.32(12) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C23 C24 C25 118.79(11) . . ?
C23 C24 C28 121.85(11) . . ?
C25 C24 C28 119.36(11) . . ?
O1 C25 C24 120.46(11) . . ?
O1 C25 C26 120.56(11) . . ?
C24 C25 C26 118.98(11) . . ?
C27 C26 C25 118.99(11) . . ?
C27 C26 C32 122.23(11) . . ?
C25 C26 C32 118.70(11) . . ?
C26 C27 C22 120.77(11) . . ?
C26 C27 H27 119.6 . . ?
C22 C27 H27 119.6 . . ?
C29 C28 C24 111.37(11) . . ?
C29 C28 C31 107.29(12) . . ?
C24 C28 C31 110.89(11) . . ?
C29 C28 C30 107.48(12) . . ?
C24 C28 C30 110.19(11) . . ?
C31 C28 C30 109.52(12) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C35 C32 C26 111.66(10) . . ?
C35 C32 C34 107.64(11) . . ?
C26 C32 C34 108.58(10) . . ?
C35 C32 C33 107.13(11) . . ?
C26 C32 C33 111.98(11) . . ?
C34 C32 C33 109.76(11) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C1 N1 N2 109.43(10) . . ?
C1 N1 B1 128.00(11) . . ?
N2 N1 B1 122.16(10) . . ?
C3 N2 N1 106.91(10) . . ?
C3 N2 Zn1 144.03(9) . . ?
N1 N2 Zn1 109.05(7) . . ?
C8 N3 N4 109.31(10) . . ?
C8 N3 B1 128.40(11) . . ?
N4 N3 B1 121.70(10) . . ?
C10 N4 N3 106.81(10) . . ?
C10 N4 Zn1 144.16(9) . . ?
N3 N4 Zn1 109.02(7) . . ?
C15 N5 N6 109.39(10) . . ?
C15 N5 B1 128.67(11) . . ?
N6 N5 B1 121.94(10) . . ?
C17 N6 N5 106.80(10) . . ?
C17 N6 Zn1 144.49(9) . . ?
N5 N6 Zn1 108.72(7) . . ?
O3 N7 O2 116.28(10) . . ?
O3 N7 C22 125.33(11) . . ?
O2 N7 C22 118.37(10) . . ?
N7 O2 Zn1 109.44(7) . . ?
N1 B1 N3 110.84(10) . . ?
N1 B1 N5 108.49(10) . . ?
N3 B1 N5 108.61(10) . . ?
N1 B1 H1A 109.6 . . ?
N3 B1 H1A 109.6 . . ?
N5 B1 H1A 109.6 . . ?
O2 Zn1 N2 131.50(4) . . ?
O2 Zn1 N4 121.55(4) . . ?
N2 Zn1 N4 100.82(4) . . ?
O2 Zn1 N6 107.34(4) . . ?
N2 Zn1 N6 92.52(4) . . ?
N4 Zn1 N6 91.87(4) . . ?

# END of CIF
