#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:30:08 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179793 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/89/7008944.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7008944
loop_
_publ_author_name
'Chia, Li Mei Lindy'
'Radojevic, Sanja'
'Scowen, Ian J.'
'McPartlin, Mary'
'Halcrow, Malcolm A.'
_publ_section_title
;
 Steric control of the reactivity of moderately hindered
 tris(pyrazolyl)borates with copper(II) salts †
;
_journal_issue                   2
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              133
_journal_paper_doi               10.1039/a907258f
_journal_year                    2000
_chemical_formula_sum            'C38 H33 B Cu N8 O2'
_chemical_formula_weight         708.07
_chemical_name_systematic
; 
Acetato[5-phenylpyrazole][hydrido-tris-{3-pyrazol-1-yl}borato]copper(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                95.11(2)
_cell_angle_beta                 106.077(13)
_cell_angle_gamma                94.17(3)
_cell_formula_units_Z            4
_cell_length_a                   11.585(2)
_cell_length_b                   16.787(4)
_cell_length_c                   18.492(3)
_cell_measurement_reflns_used    41
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      12.49
_cell_measurement_theta_min      5.15
_cell_volume                     3424.0(12)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '2θ/ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_sigmaI/netI    0.1196
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13981
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.78
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.685
_exptl_absorpt_correction_T_max  0.8659
_exptl_absorpt_correction_T_min  0.6913
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_description       block
_exptl_crystal_F_000             1468
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.518
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.980
_refine_ls_goodness_of_fit_obs   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     904
_refine_ls_number_reflns         12025
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.980
_refine_ls_restrained_S_obs      1.046
_refine_ls_R_factor_all          0.1425
_refine_ls_R_factor_obs          0.0540
_refine_ls_shift/esd_max         0.036
_refine_ls_shift/esd_mean        0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0552P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1571
_refine_ls_wR_factor_obs         0.1088
_reflns_number_observed          5529
_reflns_number_total             12026
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            a907258f.txt
_cod_data_source_block           si267/mh312
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0552P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0552P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3423.8(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7008944
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Cu1 Cu -0.19642(6) 0.53722(4) 0.28085(4) 0.0326(2) Uani 1 d . .
N11 N -0.3527(4) 0.6779(3) 0.2512(3) 0.0409(12) Uani 1 d . .
N12 N -0.2925(4) 0.6303(2) 0.2127(3) 0.0356(11) Uani 1 d . .
C11 C -0.4255(6) 0.7207(3) 0.2038(4) 0.054(2) Uani 1 d . .
H11 H -0.4751(6) 0.7577(3) 0.2174(4) 0.065 Uiso 1 calc R .
C12 C -0.4159(6) 0.7021(4) 0.1326(4) 0.061(2) Uani 1 d . .
H12 H -0.4568(6) 0.7229(4) 0.0881(4) 0.073 Uiso 1 calc R .
C13 C -0.3311(5) 0.6448(3) 0.1402(3) 0.0399(14) Uani 1 d . .
C14 C -0.2784(5) 0.6101(3) 0.0825(3) 0.0398(15) Uani 1 d . .
C15 C -0.1538(5) 0.6082(3) 0.0974(3) 0.043(2) Uani 1 d . .
H15 H -0.1032(5) 0.6261(3) 0.1463(3) 0.052 Uiso 1 calc R .
C16 C -0.1040(6) 0.5808(3) 0.0419(4) 0.049(2) Uani 1 d . .
H16 H -0.0199(6) 0.5797(3) 0.0530(4) 0.059 Uiso 1 calc R .
C17 C -0.1769(6) 0.5549(4) -0.0300(4) 0.056(2) Uani 1 d . .
H17 H -0.1421(6) 0.5371(4) -0.0680(4) 0.067 Uiso 1 calc R .
C18 C -0.2995(7) 0.5548(4) -0.0467(4) 0.064(2) Uani 1 d . .
H18 H -0.3494(7) 0.5361(4) -0.0956(4) 0.077 Uiso 1 calc R .
C19 C -0.3492(6) 0.5829(4) 0.0101(4) 0.055(2) Uani 1 d . .
H19 H -0.4335(6) 0.5833(4) -0.0013(4) 0.066 Uiso 1 calc R .
N21 N -0.2057(4) 0.6776(3) 0.3801(3) 0.0414(12) Uani 1 d . .
N22 N -0.1288(4) 0.6212(2) 0.3710(3) 0.0351(11) Uani 1 d . .
C21 C -0.1448(6) 0.7369(3) 0.4325(4) 0.055(2) Uani 1 d . .
H21 H -0.1773(6) 0.7826(3) 0.4486(4) 0.067 Uiso 1 calc R .
C22 C -0.0277(6) 0.7207(3) 0.4593(3) 0.050(2) Uani 1 d . .
H22 H 0.0348(6) 0.7523(3) 0.4966(3) 0.060 Uiso 1 calc R .
C23 C -0.0198(5) 0.6475(3) 0.4198(3) 0.0373(14) Uani 1 d . .
C24 C 0.0842(5) 0.5997(3) 0.4326(3) 0.0352(14) Uani 1 d . .
C25 C 0.0674(5) 0.5162(3) 0.4314(3) 0.0409(15) Uani 1 d . .
H25 H -0.0111(5) 0.4898(3) 0.4185(3) 0.049 Uiso 1 calc R .
C26 C 0.1658(6) 0.4726(4) 0.4490(3) 0.051(2) Uani 1 d . .
H26 H 0.1537(6) 0.4163(4) 0.4466(3) 0.061 Uiso 1 calc R .
C27 C 0.2816(6) 0.5104(4) 0.4700(3) 0.054(2) Uani 1 d . .
H27 H 0.3484(6) 0.4806(4) 0.4833(3) 0.065 Uiso 1 calc R .
C28 C 0.2978(6) 0.5924(4) 0.4712(3) 0.051(2) Uani 1 d . .
H28 H 0.3765(6) 0.6186(4) 0.4846(3) 0.061 Uiso 1 calc R .
C29 C 0.2008(5) 0.6371(4) 0.4532(3) 0.047(2) Uani 1 d . .
H29 H 0.2139(5) 0.6932(4) 0.4548(3) 0.056 Uiso 1 calc R .
N31 N -0.3939(4) 0.5839(3) 0.3400(3) 0.0404(12) Uani 1 d . .
N32 N -0.3365(4) 0.5178(3) 0.3268(2) 0.0352(11) Uani 1 d . .
C31 C -0.4993(5) 0.5587(4) 0.3528(3) 0.048(2) Uani 1 d . .
H31 H -0.5559(5) 0.5923(4) 0.3627(3) 0.057 Uiso 1 calc R .
C32 C -0.5105(5) 0.4770(4) 0.3488(3) 0.049(2) Uani 1 d . .
H32 H -0.5751(5) 0.4439(4) 0.3551(3) 0.059 Uiso 1 calc R .
C33 C -0.4061(5) 0.4524(3) 0.3335(3) 0.0383(14) Uani 1 d . .
C34 C -0.3656(5) 0.3722(3) 0.3300(3) 0.0364(14) Uani 1 d . .
C35 C -0.4471(6) 0.3036(3) 0.3016(3) 0.047(2) Uani 1 d . .
H35 H -0.5302(6) 0.3084(3) 0.2835(3) 0.057 Uiso 1 calc R .
C36 C -0.4046(7) 0.2287(4) 0.3003(4) 0.063(2) Uani 1 d . .
H36 H -0.4601(7) 0.1827(4) 0.2822(4) 0.075 Uiso 1 calc R .
C37 C -0.2851(7) 0.2199(4) 0.3246(4) 0.058(2) Uani 1 d . .
H37 H -0.2574(7) 0.1688(4) 0.3216(4) 0.070 Uiso 1 calc R .
C38 C -0.2058(6) 0.2869(4) 0.3533(3) 0.050(2) Uani 1 d . .
H38 H -0.1230(6) 0.2812(4) 0.3716(3) 0.060 Uiso 1 calc R .
C39 C -0.2442(5) 0.3623(3) 0.3563(3) 0.0411(15) Uani 1 d . .
H39 H -0.1876(5) 0.4074(3) 0.3763(3) 0.049 Uiso 1 calc R .
B1 B -0.3403(6) 0.6682(4) 0.3347(4) 0.045(2) Uani 1 d . .
H1 H -0.3833(6) 0.7090(4) 0.3559(4) 0.054 Uiso 1 calc R .
N41 N -0.2698(4) 0.4476(2) 0.2004(2) 0.0345(11) Uani 1 d . .
N42 N -0.2138(4) 0.3801(2) 0.1940(2) 0.0333(11) Uani 1 d . .
H42N H -0.1166 0.3796 0.2102 0.099(19) Uiso 1 d . .
C41 C -0.3825(5) 0.4283(3) 0.1594(3) 0.0389(14) Uani 1 d . .
H41 H -0.4423(5) 0.4641(3) 0.1524(3) 0.047 Uiso 1 calc R .
C42 C -0.4026(5) 0.3484(3) 0.1275(3) 0.043(2) Uani 1 d . .
H42 H -0.4757(5) 0.3205(3) 0.0972(3) 0.052 Uiso 1 calc R .
C43 C -0.2917(5) 0.3192(3) 0.1503(3) 0.0338(13) Uani 1 d . .
C44 C -0.2534(5) 0.2390(3) 0.1361(3) 0.0392(14) Uani 1 d . .
C45 C -0.1487(6) 0.2152(3) 0.1826(3) 0.046(2) Uani 1 d . .
H45 H -0.1018(6) 0.2507(3) 0.2243(3) 0.056 Uiso 1 calc R .
C46 C -0.1120(6) 0.1401(4) 0.1685(4) 0.059(2) Uani 1 d . .
H46 H -0.0411(6) 0.1244(4) 0.2005(4) 0.071 Uiso 1 calc R .
C47 C -0.1816(7) 0.0879(4) 0.1063(5) 0.065(2) Uani 1 d . .
H47 H -0.1582(7) 0.0366(4) 0.0962(5) 0.079 Uiso 1 calc R .
C48 C -0.2837(7) 0.1118(4) 0.0601(5) 0.076(2) Uani 1 d . .
H48 H -0.3299(7) 0.0769(4) 0.0177(5) 0.091 Uiso 1 calc R .
C49 C -0.3203(6) 0.1871(3) 0.0750(4) 0.056(2) Uani 1 d . .
H49 H -0.3913(6) 0.2025(3) 0.0430(4) 0.067 Uiso 1 calc R .
O51 O -0.0399(3) 0.5466(2) 0.2597(2) 0.0333(9) Uani 1 d . .
C51 C 0.0338(5) 0.4957(4) 0.2549(3) 0.042(2) Uani 1 d . .
O52 O 0.0159(4) 0.4223(2) 0.2588(3) 0.0646(14) Uani 1 d . .
C52 C 0.1527(5) 0.5289(4) 0.2469(4) 0.057(2) Uani 1 d . .
H52A H 0.1967(15) 0.5635(19) 0.2925(9) 0.085 Uiso 1 calc R .
H52B H 0.1390(5) 0.5597(19) 0.2038(13) 0.085 Uiso 1 calc R .
H52C H 0.1995(15) 0.4850(4) 0.2390(22) 0.085 Uiso 1 calc R .
Cu2 Cu 0.31282(6) 1.05504(4) 0.28481(4) 0.0317(2) Uani 1 d . .
N61 N 0.2291(4) 1.2259(2) 0.2775(2) 0.0346(11) Uani 1 d . .
N62 N 0.2690(4) 1.1744(2) 0.2305(3) 0.0344(11) Uani 1 d . .
C61 C 0.1952(5) 1.2917(3) 0.2442(4) 0.045(2) Uani 1 d . .
H61 H 0.1640(5) 1.3352(3) 0.2655(4) 0.054 Uiso 1 calc R .
C62 C 0.2135(5) 1.2850(3) 0.1745(4) 0.048(2) Uani 1 d . .
H62 H 0.1984(5) 1.3222(3) 0.1387(4) 0.057 Uiso 1 calc R .
C63 C 0.2599(5) 1.2107(3) 0.1673(3) 0.0357(14) Uani 1 d . .
C64 C 0.2932(5) 1.1750(3) 0.1017(3) 0.0365(14) Uani 1 d . .
C65 C 0.3723(5) 1.1153(3) 0.1073(3) 0.0418(15) Uani 1 d . .
H65 H 0.4058(5) 1.0969(3) 0.1544(3) 0.050 Uiso 1 calc R .
C66 C 0.4012(6) 1.0834(3) 0.0441(4) 0.050(2) Uani 1 d . .
H66 H 0.4548(6) 1.0434(3) 0.0487(4) 0.060 Uiso 1 calc R .
C67 C 0.3537(7) 1.1085(4) -0.0247(4) 0.063(2) Uani 1 d . .
H67 H 0.3736(7) 1.0854(4) -0.0673(4) 0.075 Uiso 1 calc R .
C68 C 0.2766(7) 1.1677(4) -0.0322(4) 0.063(2) Uani 1 d . .
H68 H 0.2442(7) 1.1856(4) -0.0797(4) 0.075 Uiso 1 calc R .
C69 C 0.2468(6) 1.2011(4) 0.0312(4) 0.053(2) Uani 1 d . .
H69 H 0.1945(6) 1.2418(4) 0.0261(4) 0.064 Uiso 1 calc R .
N71 N 0.3514(4) 1.1896(2) 0.4027(3) 0.0356(11) Uani 1 d . .
N72 N 0.4054(4) 1.1234(2) 0.3846(2) 0.0300(10) Uani 1 d . .
C71 C 0.4242(5) 1.2345(3) 0.4633(3) 0.044(2) Uani 1 d . .
H71 H 0.4068(5) 1.2831(3) 0.4854(3) 0.053 Uiso 1 calc R .
C72 C 0.5281(5) 1.1991(3) 0.4884(3) 0.0415(15) Uani 1 d . .
H72 H 0.5945(5) 1.2175(3) 0.5305(3) 0.050 Uiso 1 calc R .
C73 C 0.5141(5) 1.1292(3) 0.4376(3) 0.0342(13) Uani 1 d . .
C74 C 0.6022(5) 1.0703(3) 0.4441(3) 0.0317(13) Uani 1 d . .
C75 C 0.5689(5) 0.9877(3) 0.4291(3) 0.0405(15) Uani 1 d . .
H75 H 0.4869(5) 0.9680(3) 0.4112(3) 0.049 Uiso 1 calc R .
C76 C 0.6566(6) 0.9349(3) 0.4407(3) 0.046(2) Uani 1 d . .
H76 H 0.6333(6) 0.8793(3) 0.4294(3) 0.056 Uiso 1 calc R .
C77 C 0.7781(6) 0.9621(4) 0.4686(3) 0.048(2) Uani 1 d . .
H77 H 0.8369(6) 0.9255(4) 0.4765(3) 0.058 Uiso 1 calc R .
C78 C 0.8114(5) 1.0434(4) 0.4847(3) 0.046(2) Uani 1 d . .
H78 H 0.8934(5) 1.0628(4) 0.5047(3) 0.055 Uiso 1 calc R .
C79 C 0.7251(5) 1.0964(3) 0.4715(3) 0.0413(15) Uani 1 d . .
H79 H 0.7495(5) 1.1518(3) 0.4812(3) 0.050 Uiso 1 calc R .
N81 N 0.1394(4) 1.1297(2) 0.3493(2) 0.0347(11) Uani 1 d . .
N82 N 0.1661(4) 1.0560(2) 0.3229(2) 0.0318(11) Uani 1 d . .
C81 C 0.0334(5) 1.1215(3) 0.3654(3) 0.0409(15) Uani 1 d . .
H81 H -0.0045(5) 1.1633(3) 0.3837(3) 0.049 Uiso 1 calc R .
C82 C -0.0103(5) 1.0418(3) 0.3505(3) 0.0392(14) Uani 1 d . .
H82 H -0.0832(5) 1.0186(3) 0.3561(3) 0.047 Uiso 1 calc R .
C83 C 0.0755(5) 1.0020(3) 0.3254(3) 0.0332(13) Uani 1 d . .
C84 C 0.0753(5) 0.9156(3) 0.3072(3) 0.0352(14) Uani 1 d . .
C85 C -0.0345(6) 0.8690(4) 0.2753(4) 0.058(2) Uani 1 d . .
H85 H -0.1064(6) 0.8939(4) 0.2629(4) 0.070 Uiso 1 calc R .
C86 C -0.0389(7) 0.7866(4) 0.2615(4) 0.075(2) Uani 1 d . .
H86 H -0.1136(7) 0.7555(4) 0.2408(4) 0.090 Uiso 1 calc R .
C87 C 0.0659(8) 0.7500(4) 0.2781(4) 0.069(2) Uani 1 d . .
H87 H 0.0629(8) 0.6938(4) 0.2688(4) 0.082 Uiso 1 calc R .
C88 C 0.1751(7) 0.7950(4) 0.3082(4) 0.056(2) Uani 1 d . .
H88 H 0.2468(7) 0.7698(4) 0.3185(4) 0.067 Uiso 1 calc R .
C89 C 0.1799(6) 0.8777(3) 0.3234(3) 0.043(2) Uani 1 d . .
H89 H 0.2549(6) 0.9083(3) 0.3449(3) 0.051 Uiso 1 calc R .
B2 B 0.2249(6) 1.2051(4) 0.3552(4) 0.040(2) Uani 1 d . .
H2 H 0.1972(6) 1.2507(4) 0.3815(4) 0.048 Uiso 1 calc R .
N91 N 0.2138(4) 0.9886(2) 0.1904(2) 0.0326(11) Uani 1 d . .
N92 N 0.2359(4) 0.9137(2) 0.1676(3) 0.0362(11) Uani 1 d . .
H92N H 0.3044 0.8964 0.2022 0.099(19) Uiso 1 d . .
C91 C 0.1120(5) 1.0015(3) 0.1396(3) 0.043(2) Uani 1 d . .
H91 H 0.0748(5) 1.0494(3) 0.1398(3) 0.051 Uiso 1 calc R .
C92 C 0.0686(5) 0.9347(3) 0.0864(3) 0.044(2) Uani 1 d . .
H92 H -0.0020(5) 0.9287(3) 0.0455(3) 0.053 Uiso 1 calc R .
C93 C 0.1499(5) 0.8794(3) 0.1056(3) 0.0370(14) Uani 1 d . .
C94 C 0.1559(5) 0.7981(3) 0.0705(3) 0.0386(14) Uani 1 d . .
C95 C 0.0793(5) 0.7703(3) -0.0003(3) 0.044(2) Uani 1 d . .
H95 H 0.0205(5) 0.8023(3) -0.0247(3) 0.052 Uiso 1 calc R .
C96 C 0.0883(6) 0.6954(3) -0.0358(3) 0.049(2) Uani 1 d . .
H96 H 0.0352(6) 0.6772(3) -0.0839(3) 0.059 Uiso 1 calc R .
C97 C 0.1736(6) 0.6479(3) -0.0014(4) 0.051(2) Uani 1 d . .
H97 H 0.1807(6) 0.5978(3) -0.0258(4) 0.062 Uiso 1 calc R .
C98 C 0.2488(6) 0.6750(4) 0.0696(4) 0.059(2) Uani 1 d . .
H98 H 0.3066(6) 0.6424(4) 0.0941(4) 0.071 Uiso 1 calc R .
C99 C 0.2411(6) 0.7489(3) 0.1056(4) 0.053(2) Uani 1 d . .
H99 H 0.2936(6) 0.7663(3) 0.1540(4) 0.063 Uiso 1 calc R .
O53 O 0.4641(3) 1.0336(2) 0.2658(2) 0.0337(9) Uani 1 d . .
C53 C 0.5088(5) 0.9673(4) 0.2564(3) 0.0394(15) Uani 1 d . .
O54 O 0.4564(4) 0.8993(2) 0.2536(2) 0.0525(12) Uani 1 d . .
C54 C 0.6352(5) 0.9756(4) 0.2491(4) 0.063(2) Uani 1 d . .
H54A H 0.6909(7) 0.9983(23) 0.2973(7) 0.095 Uiso 1 calc R .
H54B H 0.6392(10) 1.0108(20) 0.2108(16) 0.095 Uiso 1 calc R .
H54C H 0.6570(14) 0.9232(5) 0.2344(23) 0.095 Uiso 1 calc R .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O51 Cu1 N41 95.4(2) . . ?
O51 Cu1 N22 89.0(2) . . ?
N41 Cu1 N22 173.4(2) . . ?
O51 Cu1 N32 166.1(2) . . ?
N41 Cu1 N32 89.8(2) . . ?
N22 Cu1 N32 84.8(2) . . ?
O51 Cu1 N12 101.6(2) . . ?
N41 Cu1 N12 93.5(2) . . ?
N22 Cu1 N12 90.4(2) . . ?
N32 Cu1 N12 90.9(2) . . ?
C11 N11 N12 110.3(5) . . ?
C11 N11 B1 130.2(5) . . ?
N12 N11 B1 119.0(4) . . ?
C13 N12 N11 105.8(4) . . ?
C13 N12 Cu1 138.9(4) . . ?
N11 N12 Cu1 113.6(3) . . ?
N11 C11 C12 108.9(5) . . ?
C11 C12 C13 105.0(6) . . ?
N12 C13 C12 110.0(5) . . ?
N12 C13 C14 121.7(5) . . ?
C12 C13 C14 128.0(6) . . ?
C19 C14 C15 117.4(6) . . ?
C19 C14 C13 121.3(6) . . ?
C15 C14 C13 121.1(6) . . ?
C16 C15 C14 121.1(6) . . ?
C15 C16 C17 120.1(6) . . ?
C18 C17 C16 120.6(7) . . ?
C17 C18 C19 118.8(6) . . ?
C14 C19 C18 121.9(6) . . ?
C21 N21 N22 109.2(5) . . ?
C21 N21 B1 128.5(5) . . ?
N22 N21 B1 122.3(4) . . ?
C23 N22 N21 106.7(4) . . ?
C23 N22 Cu1 137.3(4) . . ?
N21 N22 Cu1 114.9(3) . . ?
N21 C21 C22 109.3(5) . . ?
C21 C22 C23 105.8(5) . . ?
N22 C23 C22 109.1(5) . . ?
N22 C23 C24 123.2(5) . . ?
C22 C23 C24 127.4(6) . . ?
C29 C24 C25 118.6(5) . . ?
C29 C24 C23 120.6(5) . . ?
C25 C24 C23 120.5(5) . . ?
C26 C25 C24 120.1(6) . . ?
C27 C26 C25 120.8(6) . . ?
C28 C27 C26 118.9(6) . . ?
C27 C28 C29 121.2(6) . . ?
C28 C29 C24 120.3(6) . . ?
C31 N31 N32 108.6(5) . . ?
C31 N31 B1 130.6(5) . . ?
N32 N31 B1 120.8(5) . . ?
C33 N32 N31 107.3(5) . . ?
C33 N32 Cu1 135.0(4) . . ?
N31 N32 Cu1 115.9(3) . . ?
N31 C31 C32 109.1(5) . . ?
C31 C32 C33 106.0(5) . . ?
N32 C33 C32 109.0(5) . . ?
N32 C33 C34 121.5(5) . . ?
C32 C33 C34 129.4(6) . . ?
C39 C34 C35 118.2(5) . . ?
C39 C34 C33 120.1(5) . . ?
C35 C34 C33 121.7(5) . . ?
C36 C35 C34 119.6(6) . . ?
C37 C36 C35 121.7(6) . . ?
C36 C37 C38 118.6(6) . . ?
C37 C38 C39 121.6(6) . . ?
C38 C39 C34 120.3(6) . . ?
N31 B1 N11 108.9(5) . . ?
N31 B1 N21 108.2(5) . . ?
N11 B1 N21 109.9(5) . . ?
C41 N41 N42 105.2(4) . . ?
C41 N41 Cu1 130.9(4) . . ?
N42 N41 Cu1 121.5(3) . . ?
C43 N42 N41 111.3(4) . . ?
N41 C41 C42 111.9(5) . . ?
C43 C42 C41 104.7(5) . . ?
N42 C43 C42 106.9(5) . . ?
N42 C43 C44 121.7(5) . . ?
C42 C43 C44 131.4(5) . . ?
C49 C44 C45 118.9(5) . . ?
C49 C44 C43 119.9(5) . . ?
C45 C44 C43 121.2(5) . . ?
C46 C45 C44 121.1(6) . . ?
C45 C46 C47 119.2(6) . . ?
C48 C47 C46 119.7(6) . . ?
C47 C48 C49 120.7(7) . . ?
C44 C49 C48 120.5(6) . . ?
C51 O51 Cu1 132.0(4) . . ?
O52 C51 O51 125.1(6) . . ?
O52 C51 C52 119.0(5) . . ?
O51 C51 C52 115.8(5) . . ?
O53 Cu2 N91 93.5(2) . . ?
O53 Cu2 N82 165.3(2) . . ?
N91 Cu2 N82 89.4(2) . . ?
O53 Cu2 N72 89.9(2) . . ?
N91 Cu2 N72 176.4(2) . . ?
N82 Cu2 N72 86.9(2) . . ?
O53 Cu2 N62 103.5(2) . . ?
N91 Cu2 N62 91.5(2) . . ?
N82 Cu2 N62 90.8(2) . . ?
N72 Cu2 N62 88.6(2) . . ?
C61 N61 N62 110.5(4) . . ?
C61 N61 B2 128.4(5) . . ?
N62 N61 B2 121.1(4) . . ?
C63 N62 N61 105.6(4) . . ?
C63 N62 Cu2 143.9(3) . . ?
N61 N62 Cu2 110.2(3) . . ?
N61 C61 C62 108.6(5) . . ?
C61 C62 C63 105.4(5) . . ?
N62 C63 C62 110.0(5) . . ?
N62 C63 C64 123.3(5) . . ?
C62 C63 C64 126.7(5) . . ?
C69 C64 C65 117.9(6) . . ?
C69 C64 C63 119.9(5) . . ?
C65 C64 C63 122.2(5) . . ?
C66 C65 C64 120.3(6) . . ?
C67 C66 C65 121.2(6) . . ?
C66 C67 C68 120.1(6) . . ?
C67 C68 C69 119.5(6) . . ?
C64 C69 C68 121.0(6) . . ?
C71 N71 N72 110.3(4) . . ?
C71 N71 B2 128.2(5) . . ?
N72 N71 B2 121.5(4) . . ?
C73 N72 N71 105.4(4) . . ?
C73 N72 Cu2 139.2(3) . . ?
N71 N72 Cu2 115.0(3) . . ?
N71 C71 C72 109.4(5) . . ?
C71 C72 C73 105.0(5) . . ?
N72 C73 C72 109.9(5) . . ?
N72 C73 C74 125.8(5) . . ?
C72 C73 C74 124.3(5) . . ?
C75 C74 C79 117.7(5) . . ?
C75 C74 C73 122.8(5) . . ?
C79 C74 C73 119.4(5) . . ?
C76 C75 C74 120.0(6) . . ?
C75 C76 C77 121.3(6) . . ?
C78 C77 C76 118.9(6) . . ?
C79 C78 C77 120.1(6) . . ?
C78 C79 C74 121.9(5) . . ?
C81 N81 N82 109.8(4) . . ?
C81 N81 B2 129.9(5) . . ?
N82 N81 B2 120.3(4) . . ?
C83 N82 N81 106.2(4) . . ?
C83 N82 Cu2 136.7(3) . . ?
N81 N82 Cu2 116.9(3) . . ?
N81 C81 C82 108.4(5) . . ?
C81 C82 C83 106.1(5) . . ?
N82 C83 C82 109.5(5) . . ?
N82 C83 C84 122.9(5) . . ?
C82 C83 C84 127.5(5) . . ?
C89 C84 C85 118.6(5) . . ?
C89 C84 C83 122.4(5) . . ?
C85 C84 C83 119.0(5) . . ?
C86 C85 C84 120.7(6) . . ?
C87 C86 C85 119.9(7) . . ?
C88 C87 C86 120.3(6) . . ?
C87 C88 C89 120.1(7) . . ?
C84 C89 C88 120.5(6) . . ?
N61 B2 N81 111.6(5) . . ?
N61 B2 N71 110.1(5) . . ?
N81 B2 N71 107.9(4) . . ?
C91 N91 N92 104.7(4) . . ?
C91 N91 Cu2 131.0(4) . . ?
N92 N91 Cu2 124.1(3) . . ?
C93 N92 N91 112.1(4) . . ?
N91 C91 C92 110.8(5) . . ?
C93 C92 C91 105.9(5) . . ?
N92 C93 C92 106.4(5) . . ?
N92 C93 C94 121.6(5) . . ?
C92 C93 C94 132.0(5) . . ?
C95 C94 C99 118.3(5) . . ?
C95 C94 C93 120.1(5) . . ?
C99 C94 C93 121.5(5) . . ?
C94 C95 C96 120.7(6) . . ?
C97 C96 C95 120.6(6) . . ?
C96 C97 C98 118.8(6) . . ?
C99 C98 C97 121.3(6) . . ?
C98 C99 C94 120.3(6) . . ?
C53 O53 Cu2 131.0(4) . . ?
O54 C53 O53 125.1(6) . . ?
O54 C53 C54 119.8(5) . . ?
O53 C53 C54 115.2(6) . . ?
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 O51 1.957(3) . ?
Cu1 N41 1.978(4) . ?
Cu1 N22 2.020(4) . ?
Cu1 N32 2.049(5) . ?
Cu1 N12 2.257(4) . ?
N11 C11 1.337(7) . ?
N11 N12 1.373(6) . ?
N11 B1 1.535(8) . ?
N12 C13 1.341(7) . ?
C11 C12 1.362(8) . ?
C12 C13 1.413(7) . ?
C13 C14 1.468(8) . ?
C14 C19 1.379(8) . ?
C14 C15 1.396(8) . ?
C15 C16 1.371(8) . ?
C16 C17 1.375(8) . ?
C17 C18 1.367(9) . ?
C18 C19 1.393(8) . ?
N21 C21 1.332(7) . ?
N21 N22 1.376(5) . ?
N21 B1 1.542(8) . ?
N22 C23 1.349(7) . ?
C21 C22 1.366(8) . ?
C22 C23 1.394(7) . ?
C23 C24 1.473(7) . ?
C24 C29 1.384(7) . ?
C24 C25 1.397(7) . ?
C25 C26 1.379(7) . ?
C26 C27 1.378(8) . ?
C27 C28 1.374(8) . ?
C28 C29 1.376(8) . ?
N31 C31 1.352(7) . ?
N31 N32 1.371(5) . ?
N31 B1 1.527(8) . ?
N32 C33 1.349(7) . ?
C31 C32 1.362(8) . ?
C32 C33 1.398(7) . ?
C33 C34 1.460(7) . ?
C34 C39 1.383(7) . ?
C34 C35 1.396(7) . ?
C35 C36 1.384(8) . ?
C36 C37 1.356(9) . ?
C37 C38 1.364(8) . ?
C38 C39 1.373(7) . ?
N41 C41 1.316(6) . ?
N41 N42 1.359(5) . ?
N42 C43 1.352(6) . ?
C41 C42 1.392(7) . ?
C42 C43 1.378(7) . ?
C43 C44 1.472(7) . ?
C44 C49 1.370(8) . ?
C44 C45 1.387(8) . ?
C45 C46 1.386(7) . ?
C46 C47 1.394(9) . ?
C47 C48 1.364(9) . ?
C48 C49 1.391(8) . ?
O51 C51 1.266(6) . ?
C51 O52 1.247(6) . ?
C51 C52 1.499(8) . ?
Cu2 O53 1.933(3) . ?
Cu2 N91 1.992(4) . ?
Cu2 N82 2.013(4) . ?
Cu2 N72 2.054(4) . ?
Cu2 N62 2.347(4) . ?
N61 C61 1.343(6) . ?
N61 N62 1.366(5) . ?
N61 B2 1.522(8) . ?
N62 C63 1.347(6) . ?
C61 C62 1.359(8) . ?
C62 C63 1.403(7) . ?
C63 C64 1.463(7) . ?
C64 C69 1.388(7) . ?
C64 C65 1.398(7) . ?
C65 C66 1.378(7) . ?
C66 C67 1.357(8) . ?
C67 C68 1.375(9) . ?
C68 C69 1.393(8) . ?
N71 C71 1.330(7) . ?
N71 N72 1.374(5) . ?
N71 B2 1.540(8) . ?
N72 C73 1.356(6) . ?
C71 C72 1.364(7) . ?
C72 C73 1.407(7) . ?
C73 C74 1.460(7) . ?
C74 C75 1.393(7) . ?
C74 C79 1.395(7) . ?
C75 C76 1.382(7) . ?
C76 C77 1.386(8) . ?
C77 C78 1.374(8) . ?
C78 C79 1.372(7) . ?
N81 C81 1.342(7) . ?
N81 N82 1.378(5) . ?
N81 B2 1.526(7) . ?
N82 C83 1.349(6) . ?
C81 C82 1.372(7) . ?
C82 C83 1.394(7) . ?
C83 C84 1.460(7) . ?
C84 C89 1.382(7) . ?
C84 C85 1.391(8) . ?
C85 C86 1.379(8) . ?
C86 C87 1.372(9) . ?
C87 C88 1.370(9) . ?
C88 C89 1.386(7) . ?
N91 C91 1.334(6) . ?
N91 N92 1.354(5) . ?
N92 C93 1.343(6) . ?
C91 C92 1.388(7) . ?
C92 C93 1.369(7) . ?
C93 C94 1.473(7) . ?
C94 C95 1.380(7) . ?
C94 C99 1.392(7) . ?
C95 C96 1.389(7) . ?
C96 C97 1.369(8) . ?
C97 C98 1.376(8) . ?
C98 C99 1.375(7) . ?
O53 C53 1.279(6) . ?
C53 O54 1.244(6) . ?
C53 C54 1.505(8) . ?
