#------------------------------------------------------------------------------
#$Date: 2024-04-05 02:17:25 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290914 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/51/7715154.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_7715154
loop_
_publ_author_name
'Knoell, Theresa'
'Polanco, Jocelyn'
'MacMillan, Samantha N.'
'Bertke, Jeffery A.'
'Foroutan-Nejad, Cina'
'Lancaster, Kyle M.'
"'Gus' Bakhoda, Abolghasem"
_publ_section_title
;
 Alkaline earth metal-assisted dinitrogen activation at nickel.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4689
_journal_page_last               4697
_journal_paper_doi               10.1039/d3dt03984f
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety
;
C73.20 H112.40 Br0.10 Mg0.95 N7.80 Ni2 O3.80, 2(C5 H12)
;
_chemical_formula_sum            'C83.2 H136.4 Br0.1 Mg0.95 N7.8 Ni2 O3.8'
_chemical_formula_weight         1455.32
_chemical_properties_physical    Air-sensitive,Moisture-sensitive,Heat-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     intrinsic
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-10-29 deposited with the CCDC.	2024-02-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.204(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.0458(7)
_cell_length_b                   15.2331(8)
_cell_length_c                   19.6481(10)
_cell_measurement_reflns_used    9962
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.38
_cell_measurement_theta_min      2.24
_cell_volume                     4203.0(4)
_computing_cell_refinement       'SAINT V8.37A (Bruker, 2005)'
_computing_data_collection       'APEX3 V2016.5-0 (Bruker, 2016)'
_computing_data_reduction
; 
SAINT V8.37A, XPREP v2014/2, SADABS V2016/2 (Bruker, 2016) 
;
_computing_molecular_graphics    'SHELXLE v932 (Hubschle, 2011)'
_computing_publication_material  'XCIF V2014-2 (Bruker, 2014)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELX-2014-5 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Quest/Photon 100'
_diffrn_measurement_method       'profile data from φ and ω scans'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            65731
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.399
_diffrn_reflns_theta_min         1.800
_exptl_absorpt_coefficient_mu    0.553
_exptl_absorpt_correction_T_max  0.81484
_exptl_absorpt_correction_T_min  0.66672
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2016/2 (Bruker, 2016)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1583
_exptl_crystal_size_max          0.601
_exptl_crystal_size_mid          0.468
_exptl_crystal_size_min          0.308
_refine_diff_density_max         0.656
_refine_diff_density_min         -0.735
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     609
_refine_ls_number_reflns         7713
_refine_ls_number_restraints     532
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0457
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0447P)²+7.6274P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1149
_refine_ls_wR_factor_ref         0.1182
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6872
_reflns_number_total             7713
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03984f2.cif
_cod_data_source_block           B22302_a
_cod_depositor_comments
'Adding full bibliography for 7715154--7715155.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C83.20 H136.40 Br0.10 Mg0.95 N7.80 Ni2 O3.80'
_cod_database_code               7715154
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.732
_shelx_estimated_absorpt_t_max   0.848
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.73083(2) 0.76275(2) 0.47848(2) 0.01505(10) Uani 1 1 d . . . . .
N1 N 0.77664(13) 0.69613(12) 0.40346(9) 0.0120(4) Uani 1 1 d . . . . .
N2 N 0.81297(13) 0.70625(12) 0.54375(9) 0.0118(4) Uani 1 1 d . . . . .
N3 N 0.6495(3) 0.8434(2) 0.48399(18) 0.0226(8) Uani 0.515(3) 1 d D U P A 1
N4 N 0.5942(4) 0.8959(4) 0.4858(4) 0.0333(13) Uani 0.515(3) 1 d D U P A 1
Mg1 Mg 0.500000 1.000000 0.500000 0.0172(3) Uani 0.515(3) 2 d DS U P A 1
O1 O 0.4404(11) 0.9792(6) 0.4027(4) 0.0288(17) Uani 0.515(3) 1 d D U P A 1
C30 C 0.4403(6) 0.8976(5) 0.3654(3) 0.0377(18) Uani 0.515(3) 1 d D U P A 1
H30A H 0.505008 0.871692 0.366214 0.045 Uiso 0.515(3) 1 calc R U P A 1
H30B H 0.396185 0.855240 0.386332 0.045 Uiso 0.515(3) 1 calc R U P A 1
C31 C 0.4106(7) 0.9159(5) 0.2973(4) 0.0475(16) Uani 0.515(3) 1 d D U P A 1
H31A H 0.341885 0.903249 0.290740 0.057 Uiso 0.515(3) 1 calc R U P A 1
H31B H 0.446809 0.879723 0.264936 0.057 Uiso 0.515(3) 1 calc R U P A 1
C32 C 0.4305(13) 1.0134(5) 0.2862(4) 0.0420(19) Uani 0.515(3) 1 d D U P A 1
H32A H 0.497321 1.023590 0.273200 0.050 Uiso 0.515(3) 1 calc R U P A 1
H32B H 0.387207 1.038630 0.250870 0.050 Uiso 0.515(3) 1 calc R U P A 1
C33 C 0.4109(6) 1.0506(5) 0.3555(4) 0.0323(18) Uani 0.515(3) 1 d D U P A 1
H33A H 0.448644 1.104442 0.364073 0.039 Uiso 0.515(3) 1 calc R U P A 1
H33B H 0.342440 1.064402 0.360035 0.039 Uiso 0.515(3) 1 calc R U P A 1
O2 O 0.4021(8) 0.9139(5) 0.5459(8) 0.0223(17) Uani 0.515(3) 1 d D U P A 1
C34 C 0.3322(6) 0.9419(5) 0.5955(5) 0.0268(19) Uani 0.515(3) 1 d D U P A 1
H34A H 0.274047 0.964247 0.571914 0.032 Uiso 0.515(3) 1 calc R U P A 1
H34B H 0.358820 0.989234 0.624665 0.032 Uiso 0.515(3) 1 calc R U P A 1
C35 C 0.3092(6) 0.8634(6) 0.6373(4) 0.0360(19) Uani 0.515(3) 1 d D U P A 1
H35A H 0.318432 0.876519 0.686367 0.043 Uiso 0.515(3) 1 calc R U P A 1
H35B H 0.242273 0.845248 0.629108 0.043 Uiso 0.515(3) 1 calc R U P A 1
C36 C 0.3715(5) 0.7967(5) 0.6174(3) 0.0319(14) Uani 0.515(3) 1 d D U P A 1
H36A H 0.336091 0.740850 0.611993 0.038 Uiso 0.515(3) 1 calc R U P A 1
H36B H 0.421715 0.788205 0.652921 0.038 Uiso 0.515(3) 1 calc R U P A 1
C37 C 0.4144(6) 0.8202(5) 0.5539(4) 0.037(2) Uani 0.515(3) 1 d D U P A 1
H37A H 0.382921 0.788492 0.515581 0.045 Uiso 0.515(3) 1 calc R U P A 1
H37B H 0.482940 0.804910 0.554839 0.045 Uiso 0.515(3) 1 calc R U P A 1
N3B N 0.6495(3) 0.8434(2) 0.48399(18) 0.0226(8) Uani 0.435(3) 1 d D U P A 2
N4B N 0.5942(4) 0.8959(4) 0.4858(4) 0.0333(13) Uani 0.435(3) 1 d D U P A 2
Mg1B Mg 0.500000 1.000000 0.500000 0.0172(3) Uani 0.435(3) 2 d DS U P A 2
O1B O 0.4448(12) 0.9772(8) 0.4008(4) 0.0276(19) Uani 0.435(3) 1 d D U P A 2
C30B C 0.4664(8) 0.9066(6) 0.3544(4) 0.040(2) Uani 0.435(3) 1 d D U P A 2
H30C H 0.532652 0.886282 0.362566 0.048 Uiso 0.435(3) 1 calc R U P A 2
H30D H 0.423089 0.856452 0.362074 0.048 Uiso 0.435(3) 1 calc R U P A 2
C31B C 0.4551(7) 0.9374(6) 0.2853(3) 0.0360(16) Uani 0.435(3) 1 d D U P A 2
H31C H 0.403566 0.904814 0.261269 0.043 Uiso 0.435(3) 1 calc R U P A 2
H31D H 0.514924 0.929460 0.260244 0.043 Uiso 0.435(3) 1 calc R U P A 2
C32B C 0.4299(15) 1.0353(6) 0.2906(5) 0.0382(19) Uani 0.435(3) 1 d D U P A 2
H32C H 0.487339 1.072696 0.287702 0.046 Uiso 0.435(3) 1 calc R U P A 2
H32D H 0.383338 1.052951 0.254636 0.046 Uiso 0.435(3) 1 calc R U P A 2
C33B C 0.3873(8) 1.0402(7) 0.3600(4) 0.038(2) Uani 0.435(3) 1 d D U P A 2
H33C H 0.392677 1.100271 0.378985 0.046 Uiso 0.435(3) 1 calc R U P A 2
H33D H 0.319350 1.022845 0.358342 0.046 Uiso 0.435(3) 1 calc R U P A 2
O2B O 0.4009(9) 0.9127(5) 0.5432(9) 0.0219(19) Uani 0.435(3) 1 d D U P A 2
C34B C 0.3178(7) 0.9424(6) 0.5801(6) 0.031(2) Uani 0.435(3) 1 d D U P A 2
H34C H 0.266685 0.961444 0.547973 0.037 Uiso 0.435(3) 1 calc R U P A 2
H34D H 0.334827 0.992128 0.610390 0.037 Uiso 0.435(3) 1 calc R U P A 2
C35B C 0.2862(6) 0.8654(6) 0.6207(5) 0.033(2) Uani 0.435(3) 1 d D U P A 2
H35C H 0.301187 0.874869 0.669596 0.040 Uiso 0.435(3) 1 calc R U P A 2
H35D H 0.216540 0.857162 0.615042 0.040 Uiso 0.435(3) 1 calc R U P A 2
C36B C 0.3344(7) 0.7916(5) 0.5970(5) 0.0409(18) Uani 0.435(3) 1 d D U P A 2
H36C H 0.288142 0.746244 0.581893 0.049 Uiso 0.435(3) 1 calc R U P A 2
H36D H 0.374973 0.766550 0.633961 0.049 Uiso 0.435(3) 1 calc R U P A 2
C37B C 0.3936(6) 0.8182(5) 0.5398(4) 0.0210(18) Uani 0.435(3) 1 d D U P A 2
H37C H 0.457513 0.791015 0.543806 0.025 Uiso 0.435(3) 1 calc R U P A 2
H37D H 0.363639 0.799867 0.495988 0.025 Uiso 0.435(3) 1 calc R U P A 2
Br1 Br 0.6199(10) 0.8769(12) 0.4886(10) 0.041(4) Uani 0.05 1 d . U P A 3
C1 C 0.8700(2) 0.58681(17) 0.34093(12) 0.0222(6) Uani 1 1 d . . . . .
H1A H 0.913781 0.538608 0.352094 0.033 Uiso 1 1 calc R U . . .
H1B H 0.901417 0.628663 0.310905 0.033 Uiso 1 1 calc R U . . .
H1C H 0.812934 0.563319 0.317838 0.033 Uiso 1 1 calc R U . . .
C2 C 0.84183(17) 0.63290(15) 0.40568(12) 0.0144(5) Uani 1 1 d . . . . .
C3 C 0.88788(17) 0.60764(15) 0.46642(12) 0.0159(5) Uani 1 1 d . . . . .
H3 H 0.932636 0.561157 0.463153 0.019 Uiso 1 1 calc R U . . .
C4 C 0.87561(16) 0.64302(15) 0.53166(12) 0.0139(5) Uani 1 1 d . . . . .
C5 C 0.93680(18) 0.60601(17) 0.58915(13) 0.0201(5) Uani 1 1 d . . . . .
H5A H 0.987426 0.569671 0.570283 0.030 Uiso 1 1 calc R U . . .
H5B H 0.897381 0.570078 0.618853 0.030 Uiso 1 1 calc R U . . .
H5C H 0.965217 0.654308 0.615516 0.030 Uiso 1 1 calc R U . . .
C6 C 0.73904(16) 0.72721(15) 0.33986(11) 0.0132(5) Uani 1 1 d . . . . .
C7 C 0.78979(17) 0.79142(15) 0.30400(12) 0.0158(5) Uani 1 1 d . . . . .
C8 C 0.74678(19) 0.82888(16) 0.24643(13) 0.0201(5) Uani 1 1 d . . . . .
H8 H 0.779735 0.873017 0.222175 0.024 Uiso 1 1 calc R U . . .
C9 C 0.65721(19) 0.80318(18) 0.22388(13) 0.0234(6) Uani 1 1 d . . . . .
H9 H 0.629014 0.829580 0.184564 0.028 Uiso 1 1 calc R U . . .
C10 C 0.60866(18) 0.73872(17) 0.25886(13) 0.0213(5) Uani 1 1 d . . . . .
H10 H 0.547294 0.720924 0.242989 0.026 Uiso 1 1 calc R U . . .
C11 C 0.64841(17) 0.69957(16) 0.31697(12) 0.0169(5) Uani 1 1 d . . . . .
C12 C 0.88578(17) 0.82384(17) 0.33094(13) 0.0198(5) Uani 1 1 d . . . . .
H12 H 0.909194 0.780303 0.365510 0.024 Uiso 1 1 calc R U . . .
C13 C 0.96084(19) 0.8295(2) 0.27562(15) 0.0295(6) Uani 1 1 d . . . . .
H13A H 1.021215 0.850044 0.295793 0.044 Uiso 1 1 calc R U . . .
H13B H 0.939357 0.870654 0.240195 0.044 Uiso 1 1 calc R U . . .
H13C H 0.969955 0.771281 0.255488 0.044 Uiso 1 1 calc R U . . .
C14 C 0.8745(2) 0.91158(18) 0.36740(15) 0.0291(6) Uani 1 1 d . . . . .
H14A H 0.936588 0.930794 0.385647 0.044 Uiso 1 1 calc R U . . .
H14B H 0.830064 0.904780 0.404806 0.044 Uiso 1 1 calc R U . . .
H14C H 0.849772 0.955500 0.335178 0.044 Uiso 1 1 calc R U . . .
C15 C 0.59526(18) 0.62825(16) 0.35476(13) 0.0200(5) Uani 1 1 d . . . . .
H15 H 0.636739 0.609107 0.393999 0.024 Uiso 1 1 calc R U . . .
C16 C 0.5780(2) 0.54830(17) 0.30936(15) 0.0284(6) Uani 1 1 d . . . . .
H16A H 0.551066 0.500634 0.336352 0.043 Uiso 1 1 calc R U . . .
H16B H 0.638506 0.529094 0.290319 0.043 Uiso 1 1 calc R U . . .
H16C H 0.533457 0.563826 0.272248 0.043 Uiso 1 1 calc R U . . .
C17 C 0.5019(2) 0.66175(19) 0.38374(15) 0.0294(6) Uani 1 1 d . . . . .
H17A H 0.470623 0.614153 0.408306 0.044 Uiso 1 1 calc R U . . .
H17B H 0.459985 0.682034 0.346449 0.044 Uiso 1 1 calc R U . . .
H17C H 0.515169 0.710535 0.415030 0.044 Uiso 1 1 calc R U . . .
C18 C 0.80399(16) 0.73889(15) 0.61138(11) 0.0128(5) Uani 1 1 d . . . . .
C19 C 0.85028(17) 0.81741(16) 0.62971(12) 0.0161(5) Uani 1 1 d . . . . .
C20 C 0.83831(18) 0.84977(16) 0.69535(13) 0.0203(5) Uani 1 1 d . . . . .
H20 H 0.870072 0.902205 0.708853 0.024 Uiso 1 1 calc R U . . .
C21 C 0.78085(19) 0.80682(17) 0.74137(13) 0.0232(6) Uani 1 1 d . . . . .
H21 H 0.773730 0.829728 0.785941 0.028 Uiso 1 1 calc R U . . .
C22 C 0.73385(19) 0.73036(17) 0.72209(13) 0.0219(5) Uani 1 1 d . . . . .
H22 H 0.693844 0.701745 0.753547 0.026 Uiso 1 1 calc R U . . .
C23 C 0.74441(17) 0.69487(16) 0.65726(12) 0.0164(5) Uani 1 1 d . . . . .
C24 C 0.91067(19) 0.86711(17) 0.57890(12) 0.0207(5) Uani 1 1 d . . . . .
H24 H 0.902470 0.837344 0.533791 0.025 Uiso 1 1 calc R U . . .
C25 C 1.0162(2) 0.8643(2) 0.59804(16) 0.0329(7) Uani 1 1 d . . . . .
H25A H 1.052577 0.894725 0.563146 0.049 Uiso 1 1 calc R U . . .
H25B H 1.037251 0.803100 0.601228 0.049 Uiso 1 1 calc R U . . .
H25C H 1.026697 0.893352 0.642072 0.049 Uiso 1 1 calc R U . . .
C26 C 0.8771(2) 0.96149(19) 0.57026(17) 0.0334(7) Uani 1 1 d . . . . .
H26A H 0.915251 0.990714 0.535762 0.050 Uiso 1 1 calc R U . . .
H26B H 0.884431 0.992629 0.613699 0.050 Uiso 1 1 calc R U . . .
H26C H 0.809889 0.961929 0.555753 0.050 Uiso 1 1 calc R U . . .
C27 C 0.68988(18) 0.61365(16) 0.63429(13) 0.0199(5) Uani 1 1 d . . . . .
H27 H 0.727667 0.585000 0.597880 0.024 Uiso 1 1 calc R U . . .
C28 C 0.5939(2) 0.63971(19) 0.60231(14) 0.0281(6) Uani 1 1 d . . . . .
H28A H 0.561353 0.587204 0.584756 0.042 Uiso 1 1 calc R U . . .
H28B H 0.604060 0.680938 0.564874 0.042 Uiso 1 1 calc R U . . .
H28C H 0.554590 0.667685 0.636783 0.042 Uiso 1 1 calc R U . . .
C29 C 0.67703(19) 0.54588(17) 0.69066(14) 0.0244(6) Uani 1 1 d . . . . .
H29A H 0.650152 0.491893 0.671102 0.037 Uiso 1 1 calc R U . . .
H29B H 0.633765 0.569273 0.724687 0.037 Uiso 1 1 calc R U . . .
H29C H 0.738928 0.532998 0.712344 0.037 Uiso 1 1 calc R U . . .
C38 C 0.7005(12) 0.4315(11) 0.4641(6) 0.051(3) Uani 0.619(6) 1 d D U P B 1
H38A H 0.704828 0.439488 0.414760 0.076 Uiso 0.619(6) 1 calc R U P B 1
H38B H 0.701703 0.488948 0.486537 0.076 Uiso 0.619(6) 1 calc R U P B 1
H38C H 0.640980 0.401235 0.474400 0.076 Uiso 0.619(6) 1 calc R U P B 1
C39 C 0.7849(4) 0.3766(4) 0.4899(3) 0.0424(14) Uani 0.619(6) 1 d D U P B 1
H39A H 0.783237 0.319023 0.466633 0.051 Uiso 0.619(6) 1 calc R U P B 1
H39B H 0.844592 0.406471 0.477313 0.051 Uiso 0.619(6) 1 calc R U P B 1
C40 C 0.7868(4) 0.3616(4) 0.5651(3) 0.0393(12) Uani 0.619(6) 1 d D U P B 1
H40A H 0.724466 0.337182 0.578281 0.047 Uiso 0.619(6) 1 calc R U P B 1
H40B H 0.794608 0.418901 0.588289 0.047 Uiso 0.619(6) 1 calc R U P B 1
C41 C 0.8657(7) 0.2995(5) 0.5911(5) 0.044(2) Uani 0.619(6) 1 d D U P B 1
H41A H 0.925172 0.310874 0.566479 0.052 Uiso 0.619(6) 1 calc R U P B 1
H41B H 0.878273 0.309742 0.640253 0.052 Uiso 0.619(6) 1 calc R U P B 1
C42 C 0.8355(6) 0.2095(4) 0.5802(4) 0.0442(17) Uani 0.619(6) 1 d D U P B 1
H42A H 0.879663 0.169696 0.604093 0.066 Uiso 0.619(6) 1 calc R U P B 1
H42B H 0.835255 0.196361 0.531319 0.066 Uiso 0.619(6) 1 calc R U P B 1
H42C H 0.771258 0.201497 0.597635 0.066 Uiso 0.619(6) 1 calc R U P B 1
C38B C 0.6905(17) 0.4438(16) 0.4797(10) 0.046(4) Uani 0.381(6) 1 d D U P B 2
H38D H 0.694648 0.414581 0.435369 0.069 Uiso 0.381(6) 1 calc R U P B 2
H38E H 0.725876 0.499185 0.478657 0.069 Uiso 0.381(6) 1 calc R U P B 2
H38F H 0.623586 0.455679 0.489432 0.069 Uiso 0.381(6) 1 calc R U P B 2
C39B C 0.7331(6) 0.3844(6) 0.5350(4) 0.0389(19) Uani 0.381(6) 1 d D U P B 2
H39C H 0.729246 0.414982 0.579271 0.047 Uiso 0.381(6) 1 calc R U P B 2
H39D H 0.693865 0.330547 0.537685 0.047 Uiso 0.381(6) 1 calc R U P B 2
C40B C 0.8342(6) 0.3583(6) 0.5242(5) 0.0456(19) Uani 0.381(6) 1 d D U P B 2
H40C H 0.872378 0.412150 0.517774 0.055 Uiso 0.381(6) 1 calc R U P B 2
H40D H 0.837078 0.323699 0.481674 0.055 Uiso 0.381(6) 1 calc R U P B 2
C41B C 0.8801(13) 0.3046(9) 0.5819(9) 0.047(3) Uani 0.381(6) 1 d D U P B 2
H41C H 0.947135 0.323011 0.589263 0.057 Uiso 0.381(6) 1 calc R U P B 2
H41D H 0.845582 0.314364 0.624660 0.057 Uiso 0.381(6) 1 calc R U P B 2
C42B C 0.8763(11) 0.2130(9) 0.5635(9) 0.070(4) Uani 0.381(6) 1 d D U P B 2
H42D H 0.932324 0.182788 0.582612 0.105 Uiso 0.381(6) 1 calc R U P B 2
H42E H 0.875371 0.207426 0.513843 0.105 Uiso 0.381(6) 1 calc R U P B 2
H42F H 0.818443 0.186610 0.581677 0.105 Uiso 0.381(6) 1 calc R U P B 2
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'
Mg Mg 0.0486 0.0363 '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'
Ni Ni 0.3393 1.1124 '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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 -1.00 1.00 0.1780
1.00 1.00 0.00 0.2430
1.00 -1.00 0.00 0.1980
0.00 1.00 1.00 0.1930
2.00 -1.00 -2.00 0.2460
0.00 0.00 1.00 0.2260
0.00 0.00 -1.00 0.2340
2.00 -1.00 2.00 0.2890
-2.00 1.00 -2.00 0.2460
0.00 1.00 -1.00 0.2470
1.00 -2.00 0.00 0.1510
1.00 -2.00 -2.00 0.1520
0.00 1.00 0.00 0.1540
0.00 -1.00 0.00 0.0860
0.00 1.00 2.00 0.1910
0.00 -1.00 -2.00 0.1740
-2.00 0.00 1.00 0.1870
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
N3B Ni1 N2 133.36(14) . . ?
N3 Ni1 N2 133.36(14) . . ?
N3B Ni1 N1 132.61(14) . . ?
N3 Ni1 N1 132.61(14) . . ?
N2 Ni1 N1 94.02(8) . . ?
N2 Ni1 Br1 132.0(5) . . ?
N1 Ni1 Br1 133.9(5) . . ?
C2 N1 C6 120.74(19) . . ?
C2 N1 Ni1 127.02(16) . . ?
C6 N1 Ni1 112.00(14) . . ?
C4 N2 C18 119.37(19) . . ?
C4 N2 Ni1 126.79(16) . . ?
C18 N2 Ni1 113.83(14) . . ?
N4 N3 Ni1 177.8(6) . . ?
N3 N4 Mg1 172.7(7) . . ?
N4 Mg1 N4 180.0 . 3_676 ?
N4 Mg1 O1 90.3(3) . . ?
N4 Mg1 O1 89.7(3) 3_676 . ?
N4 Mg1 O1 89.7(3) . 3_676 ?
N4 Mg1 O1 90.3(3) 3_676 3_676 ?
O1 Mg1 O1 180.0 . 3_676 ?
N4 Mg1 O2 89.7(3) . 3_676 ?
N4 Mg1 O2 90.3(3) 3_676 3_676 ?
O1 Mg1 O2 87.5(4) . 3_676 ?
O1 Mg1 O2 92.5(4) 3_676 3_676 ?
N4 Mg1 O2 90.3(3) . . ?
N4 Mg1 O2 89.7(3) 3_676 . ?
O1 Mg1 O2 92.5(4) . . ?
O1 Mg1 O2 87.5(4) 3_676 . ?
O2 Mg1 O2 180.0 3_676 . ?
C30 O1 C33 108.5(4) . . ?
C30 O1 Mg1 126.1(5) . . ?
C33 O1 Mg1 124.2(6) . . ?
C31 C30 O1 107.8(5) . . ?
C31 C30 H30A 110.1 . . ?
O1 C30 H30A 110.1 . . ?
C31 C30 H30B 110.1 . . ?
O1 C30 H30B 110.1 . . ?
H30A C30 H30B 108.5 . . ?
C30 C31 C32 105.9(6) . . ?
C30 C31 H31A 110.5 . . ?
C32 C31 H31A 110.5 . . ?
C30 C31 H31B 110.5 . . ?
C32 C31 H31B 110.5 . . ?
H31A C31 H31B 108.7 . . ?
C33 C32 C31 101.4(6) . . ?
C33 C32 H32A 111.5 . . ?
C31 C32 H32A 111.5 . . ?
C33 C32 H32B 111.5 . . ?
C31 C32 H32B 111.5 . . ?
H32A C32 H32B 109.3 . . ?
O1 C33 C32 103.7(5) . . ?
O1 C33 H33A 111.0 . . ?
C32 C33 H33A 111.0 . . ?
O1 C33 H33B 111.0 . . ?
C32 C33 H33B 111.0 . . ?
H33A C33 H33B 109.0 . . ?
C37 O2 C34 107.3(5) . . ?
C37 O2 Mg1 125.5(5) . . ?
C34 O2 Mg1 123.7(6) . . ?
O2 C34 C35 106.8(5) . . ?
O2 C34 H34A 110.4 . . ?
C35 C34 H34A 110.4 . . ?
O2 C34 H34B 110.4 . . ?
C35 C34 H34B 110.4 . . ?
H34A C34 H34B 108.6 . . ?
C36 C35 C34 106.5(5) . . ?
C36 C35 H35A 110.4 . . ?
C34 C35 H35A 110.4 . . ?
C36 C35 H35B 110.4 . . ?
C34 C35 H35B 110.4 . . ?
H35A C35 H35B 108.6 . . ?
C35 C36 C37 109.7(5) . . ?
C35 C36 H36A 109.7 . . ?
C37 C36 H36A 109.7 . . ?
C35 C36 H36B 109.7 . . ?
C37 C36 H36B 109.7 . . ?
H36A C36 H36B 108.2 . . ?
C36 C37 O2 106.7(5) . . ?
C36 C37 H37A 110.4 . . ?
O2 C37 H37A 110.4 . . ?
C36 C37 H37B 110.4 . . ?
O2 C37 H37B 110.4 . . ?
H37A C37 H37B 108.6 . . ?
N4B N3B Ni1 177.8(6) . . ?
N3B N4B Mg1B 172.7(7) . . ?
N4B Mg1B O1B 88.4(3) . . ?
N4B Mg1B O2B 90.0(3) . . ?
O1B Mg1B O2B 92.0(5) . . ?
C30B O1B C33B 105.1(5) . . ?
C30B O1B Mg1B 128.8(6) . . ?
C33B O1B Mg1B 125.4(6) . . ?
C31B C30B O1B 109.3(6) . . ?
C31B C30B H30C 109.8 . . ?
O1B C30B H30C 109.8 . . ?
C31B C30B H30D 109.8 . . ?
O1B C30B H30D 109.8 . . ?
H30C C30B H30D 108.3 . . ?
C30B C31B C32B 105.9(6) . . ?
C30B C31B H31C 110.6 . . ?
C32B C31B H31C 110.6 . . ?
C30B C31B H31D 110.6 . . ?
C32B C31B H31D 110.6 . . ?
H31C C31B H31D 108.7 . . ?
C33B C32B C31B 101.9(6) . . ?
C33B C32B H32C 111.4 . . ?
C31B C32B H32C 111.4 . . ?
C33B C32B H32D 111.4 . . ?
C31B C32B H32D 111.4 . . ?
H32C C32B H32D 109.3 . . ?
O1B C33B C32B 103.7(8) . . ?
O1B C33B H33C 111.0 . . ?
C32B C33B H33C 111.0 . . ?
O1B C33B H33D 111.0 . . ?
C32B C33B H33D 111.0 . . ?
H33C C33B H33D 109.0 . . ?
C37B O2B C34B 106.0(6) . . ?
C37B O2B Mg1B 130.9(5) . . ?
C34B O2B Mg1B 123.0(6) . . ?
O2B C34B C35B 105.9(6) . . ?
O2B C34B H34C 110.6 . . ?
C35B C34B H34C 110.6 . . ?
O2B C34B H34D 110.6 . . ?
C35B C34B H34D 110.6 . . ?
H34C C34B H34D 108.7 . . ?
C36B C35B C34B 107.6(6) . . ?
C36B C35B H35C 110.2 . . ?
C34B C35B H35C 110.2 . . ?
C36B C35B H35D 110.2 . . ?
C34B C35B H35D 110.2 . . ?
H35C C35B H35D 108.5 . . ?
C35B C36B C37B 108.6(6) . . ?
C35B C36B H36C 110.0 . . ?
C37B C36B H36C 110.0 . . ?
C35B C36B H36D 110.0 . . ?
C37B C36B H36D 110.0 . . ?
H36C C36B H36D 108.3 . . ?
O2B C37B C36B 106.3(5) . . ?
O2B C37B H37C 110.5 . . ?
C36B C37B H37C 110.5 . . ?
O2B C37B H37D 110.5 . . ?
C36B C37B H37D 110.5 . . ?
H37C C37B H37D 108.7 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 122.2(2) . . ?
N1 C2 C1 120.0(2) . . ?
C3 C2 C1 117.7(2) . . ?
C2 C3 C4 127.6(2) . . ?
C2 C3 H3 116.2 . . ?
C4 C3 H3 116.2 . . ?
N2 C4 C3 122.4(2) . . ?
N2 C4 C5 120.3(2) . . ?
C3 C4 C5 117.3(2) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C11 C6 C7 120.8(2) . . ?
C11 C6 N1 119.8(2) . . ?
C7 C6 N1 119.1(2) . . ?
C8 C7 C6 118.4(2) . . ?
C8 C7 C12 121.0(2) . . ?
C6 C7 C12 120.4(2) . . ?
C9 C8 C7 121.4(2) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C8 C9 C10 119.7(2) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C9 C10 C11 121.1(2) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C10 C11 C6 118.6(2) . . ?
C10 C11 C15 120.9(2) . . ?
C6 C11 C15 120.6(2) . . ?
C7 C12 C14 110.4(2) . . ?
C7 C12 C13 112.9(2) . . ?
C14 C12 C13 111.3(2) . . ?
C7 C12 H12 107.3 . . ?
C14 C12 H12 107.3 . . ?
C13 C12 H12 107.3 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 C16 111.0(2) . . ?
C11 C15 C17 112.2(2) . . ?
C16 C15 C17 110.9(2) . . ?
C11 C15 H15 107.5 . . ?
C16 C15 H15 107.5 . . ?
C17 C15 H15 107.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C23 121.2(2) . . ?
C19 C18 N2 119.1(2) . . ?
C23 C18 N2 119.6(2) . . ?
C20 C19 C18 118.3(2) . . ?
C20 C19 C24 120.7(2) . . ?
C18 C19 C24 121.0(2) . . ?
C21 C20 C19 121.3(2) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C22 C21 C20 119.8(2) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C21 C22 C23 121.0(2) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C22 C23 C18 118.3(2) . . ?
C22 C23 C27 121.6(2) . . ?
C18 C23 C27 119.9(2) . . ?
C26 C24 C25 110.6(2) . . ?
C26 C24 C19 111.5(2) . . ?
C25 C24 C19 112.1(2) . . ?
C26 C24 H24 107.4 . . ?
C25 C24 H24 107.4 . . ?
C19 C24 H24 107.4 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 C29 113.7(2) . . ?
C23 C27 C28 110.2(2) . . ?
C29 C27 C28 110.9(2) . . ?
C23 C27 H27 107.2 . . ?
C29 C27 H27 107.2 . . ?
C28 C27 H27 107.2 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C39 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 C38 114.2(7) . . ?
C40 C39 H39A 108.7 . . ?
C38 C39 H39A 108.7 . . ?
C40 C39 H39B 108.7 . . ?
C38 C39 H39B 108.7 . . ?
H39A C39 H39B 107.6 . . ?
C39 C40 C41 114.9(6) . . ?
C39 C40 H40A 108.5 . . ?
C41 C40 H40A 108.5 . . ?
C39 C40 H40B 108.5 . . ?
C41 C40 H40B 108.5 . . ?
H40A C40 H40B 107.5 . . ?
C42 C41 C40 109.0(6) . . ?
C42 C41 H41A 109.9 . . ?
C40 C41 H41A 109.9 . . ?
C42 C41 H41B 109.9 . . ?
C40 C41 H41B 109.9 . . ?
H41A C41 H41B 108.3 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C39B C38B H38D 109.5 . . ?
C39B C38B H38E 109.5 . . ?
H38D C38B H38E 109.5 . . ?
C39B C38B H38F 109.5 . . ?
H38D C38B H38F 109.5 . . ?
H38E C38B H38F 109.5 . . ?
C40B C39B C38B 114.6(11) . . ?
C40B C39B H39C 108.6 . . ?
C38B C39B H39C 108.6 . . ?
C40B C39B H39D 108.6 . . ?
C38B C39B H39D 108.6 . . ?
H39C C39B H39D 107.6 . . ?
C39B C40B C41B 115.2(10) . . ?
C39B C40B H40C 108.5 . . ?
C41B C40B H40C 108.5 . . ?
C39B C40B H40D 108.5 . . ?
C41B C40B H40D 108.5 . . ?
H40C C40B H40D 107.5 . . ?
C42B C41B C40B 108.6(10) . . ?
C42B C41B H41C 110.0 . . ?
C40B C41B H41C 110.0 . . ?
C42B C41B H41D 110.0 . . ?
C40B C41B H41D 110.0 . . ?
H41C C41B H41D 108.4 . . ?
C41B C42B H42D 109.5 . . ?
C41B C42B H42E 109.5 . . ?
H42D C42B H42E 109.5 . . ?
C41B C42B H42F 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
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
Ni1 N3B 1.682(4) . ?
Ni1 N3 1.682(4) . ?
Ni1 N2 1.9115(19) . ?
Ni1 N1 1.9122(18) . ?
Ni1 Br1 2.346(17) . ?
N1 C2 1.329(3) . ?
N1 C6 1.427(3) . ?
N2 C4 1.329(3) . ?
N2 C18 1.427(3) . ?
N3 N4 1.116(7) . ?
N4 Mg1 2.088(6) . ?
Mg1 O1 2.095(4) . ?
Mg1 O1 2.095(5) 3_676 ?
Mg1 O2 2.116(4) 3_676 ?
Mg1 O2 2.116(4) . ?
O1 C30 1.444(7) . ?
O1 C33 1.482(7) . ?
C30 C31 1.421(7) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.528(9) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.505(8) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
O2 C37 1.446(6) . ?
O2 C34 1.461(6) . ?
C34 C35 1.491(7) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.401(7) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.443(7) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
N3B N4B 1.116(7) . ?
N4B Mg1B 2.088(6) . ?
Mg1B O1B 2.111(5) . ?
Mg1B O2B 2.115(5) . ?
O1B C30B 1.447(7) . ?
O1B C33B 1.480(7) . ?
C30B C31B 1.441(8) . ?
C30B H30C 0.9900 . ?
C30B H30D 0.9900 . ?
C31B C32B 1.537(9) . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
C32B C33B 1.502(9) . ?
C32B H32C 0.9900 . ?
C32B H32D 0.9900 . ?
C33B H33C 0.9900 . ?
C33B H33D 0.9900 . ?
O2B C37B 1.444(7) . ?
O2B C34B 1.459(7) . ?
C34B C35B 1.491(7) . ?
C34B H34C 0.9900 . ?
C34B H34D 0.9900 . ?
C35B C36B 1.398(8) . ?
C35B H35C 0.9900 . ?
C35B H35D 0.9900 . ?
C36B C37B 1.470(7) . ?
C36B H36C 0.9900 . ?
C36B H36D 0.9900 . ?
C37B H37C 0.9900 . ?
C37B H37D 0.9900 . ?
C1 C2 1.513(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.399(3) . ?
C3 C4 1.404(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.514(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C11 1.406(3) . ?
C6 C7 1.408(3) . ?
C7 C8 1.393(4) . ?
C7 C12 1.520(3) . ?
C8 C9 1.382(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.386(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.394(4) . ?
C10 H10 0.9500 . ?
C11 C15 1.521(3) . ?
C12 C14 1.526(4) . ?
C12 C13 1.532(3) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.526(4) . ?
C15 C17 1.528(4) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.405(3) . ?
C18 C23 1.412(3) . ?
C19 C20 1.394(3) . ?
C19 C24 1.525(3) . ?
C20 C21 1.388(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.388(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.394(3) . ?
C22 H22 0.9500 . ?
C23 C27 1.519(3) . ?
C24 C26 1.522(4) . ?
C24 C25 1.522(4) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C29 1.528(3) . ?
C27 C28 1.528(4) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C38 C39 1.528(9) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.495(7) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.536(8) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.450(7) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C38B C39B 1.527(11) . ?
C38B H38D 0.9800 . ?
C38B H38E 0.9800 . ?
C38B H38F 0.9800 . ?
C39B C40B 1.494(8) . ?
C39B H39C 0.9900 . ?
C39B H39D 0.9900 . ?
C40B C41B 1.529(10) . ?
C40B H40C 0.9900 . ?
C40B H40D 0.9900 . ?
C41B C42B 1.441(9) . ?
C41B H41C 0.9900 . ?
C41B H41D 0.9900 . ?
C42B H42D 0.9800 . ?
C42B H42E 0.9800 . ?
C42B H42F 0.9800 . ?
